Dichlorobenzoprim

N:UNK1:H - A:ASN64:OD1 2.67 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H

A:PHE31 - N:UNK1 3.86 Hydrophobic Pi-Pi Stacked A:PHE31
A:PHE34 - N:UNK1 4.23 Hydrophobic Pi-Pi Stacked A:PHE34
N:UNK1:Cl - A:ILE16 3.96 Hydrophobic Alkyl N:UNK1:Cl
A:PHE34 - N:UNK1:C 5.27 Hydrophobic Pi-Alkyl A:PHE34
N:UNK1 - A:PRO61 4.89 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:ILE16 5.34 Hydrophobic Pi-Alkyl N:UNK1

A:ALA9:HN - N:UNK1:O 2.02 Hydrogen Bond Conventional Hydrogen Bond A:ALA9:HN

N:UNK1:H - A:ASP21:O 2.27 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
A:PHE34 - N:UNK1 3.69 Hydrophobic Pi-Pi Stacked A:PHE34
N:UNK1:Cl - A:ILE60 5.02 Hydrophobic Alkyl N:UNK1:Cl
N:UNK1:Cl - A:VAL115 4.63 Hydrophobic Alkyl N:UNK1:Cl
N:UNK1:Cl - A:ILE60 3.95 Hydrophobic Alkyl N:UNK1:Cl
N:UNK1:Cl - A:LEU67 5.15 Hydrophobic Alkyl N:UNK1:Cl
A:PHE34 - N:UNK1:Cl 5.10 Hydrophobic Pi-Alkyl A:PHE34
A:PHE34 - N:UNK1:Cl 4.97 Hydrophobic Pi-Alkyl A:PHE34
N:UNK1 - A:LEU22 5.25 Hydrophobic Pi-Alkyl N:UNK1

methotrexate
A:LYS63:HZ3 - N:UNK1:O 3.07 Hydrogen Bond Conventional Hydrogen Bond A:LYS63:HZ3
A:ASN64:HD21 - N:UNK1:O 2.40 Hydrogen Bond Conventional Hydrogen Bond A:ASN64:HD21
A:ASN64:HD22 - N:UNK1:O 2.27 Hydrogen Bond Conventional Hydrogen Bond A:ASN64:HD22
A:ARG70:HH12 - N:UNK1:O 2.25 Hydrogen Bond Conventional Hydrogen Bond A:ARG70:HH12
A:ARG70:HH22 - N:UNK1:O 2.13 Hydrogen Bond Conventional Hydrogen Bond A:ARG70:HH22
N:UNK1:H - A:TYR121:OH 2.45 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:HN - A:VAL115:O 3.09 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
N:UNK1:HN - A:SER59:OG 2.22 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
A:THR56:HG22 - N:UNK1 2.72 Hydrophobic Pi-Sigma A:THR56:HG22
A:PHE34 - N:UNK1 4.16 Hydrophobic Pi-Pi Stacked A:PHE34
A:PHE31 - N:UNK1 5.35 Hydrophobic Pi-Pi T-shaped A:PHE31
A:ILE16:C,O;GLY17:N - N:UNK1 4.47 Hydrophobic Amide-Pi Stacked A:ILE16:C,O;GLY17:N
N:UNK1 - A:ILE16 5.08 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:ILE60 5.25 Hydrophobic Pi-Alkyl N:UNK1

A:GLY117:HN - N:UNK1:O 2.33 Hydrogen Bond Conventional Hydrogen Bond A:GLY117:HN

A:SER118:HN - N:UNK1:O 2.79 Hydrogen Bond Conventional Hydrogen Bond A:SER118:HN
A:SER119:HN - N:UNK1:O 2.10 Hydrogen Bond Conventional Hydrogen Bond A:SER119:HN
N:UNK1:H - A:GLY53:O 2.97 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - A:SER118:OG 2.37 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - N:UNK1:O 2.80 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:HN - A:VAL115:O 2.91 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
N:UNK1:HN - A:TYR121:OH 2.36 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
N:UNK1:HN - A:ILE7:O 2.48 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
N:UNK1:HN - A:GLU30:OE2 1.92 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
A:GLY53:HA2 - N:UNK1:O 2.49 Hydrogen Bond Carbon Hydrogen Bond A:GLY53:HA2
N:UNK1 - A:ILE16 5.45 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:ALA9 4.47 Hydrophobic Pi-Alkyl N:UNK1

Methylbenzoprim
N:UNK1:H - A:GLU30:OE1 1.97 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - A:ILE7:O 2.34 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:HN - A:GLU30:OE2 1.91 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
N:UNK1:C - A:THR56:OG1 3.56 Hydrogen Bond Carbon Hydrogen Bond N:UNK1:C
A:PHE34 - N:UNK1 4.35 Hydrophobic Pi-Pi T-shaped A:PHE34
A:ALA9 - N:UNK1:C 3.14 Hydrophobic Alkyl A:ALA9
N:UNK1:C - A:LEU22 3.93 Hydrophobic Alkyl N:UNK1:C
A:TRP24 - N:UNK1:C 4.80 Hydrophobic Pi-Alkyl A:TRP24
A:TRP24 - N:UNK1:C 5.20 Hydrophobic Pi-Alkyl A:TRP24
A:PHE31 - N:UNK1:C 5.20 Hydrophobic Pi-Alkyl A:PHE31
N:UNK1 - A:ALA9 3.75 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:LEU22 4.97 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:LYS55 5.41 Hydrophobic Pi-Alkyl N:UNK1

A:ALA9:HN - N:UNK1:O 2.10 Hydrogen Bond Conventional Hydrogen Bond A:ALA9:HN

N:UNK1:H - A:ASP21:O 2.35 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:HN - A:ASP21:O 2.84 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
N:UNK1:C - A:GLU30:OE1 3.73 Hydrogen Bond Carbon Hydrogen Bond N:UNK1:C
N:UNK1:C - A:GLU30:OE2 3.53 Hydrogen Bond Carbon Hydrogen Bond N:UNK1:C
A:PHE34 - N:UNK1 3.92 Hydrophobic Pi-Pi Stacked A:PHE34
N:UNK1 - A:LEU22 5.49 Hydrophobic Pi-Alkyl N:UNK1

Nolatrexate
N:UNK1:H - A:THR56:OG1 2.67 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:HN - A:VAL115:O 2.71 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
N:UNK1:HN - A:TYR121:OH 2.37 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
N:UNK1:C - A:PHE34 3.95 Hydrophobic Pi-Sigma N:UNK1:C
A:PHE31 - N:UNK1 5.46 Hydrophobic Pi-Pi T-shaped A:PHE31
A:ALA9 - N:UNK1:C 4.41 Hydrophobic Alkyl A:ALA9
A:PHE31 - N:UNK1:C 5.38 Hydrophobic Pi-Alkyl A:PHE31
N:UNK1 - A:ILE60 4.95 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:ALA9 5.01 Hydrophobic Pi-Alkyl N:UNK1

N:UNK1:H - A:VAL115:O 2.43 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H

N:UNK1:H - A:TYR121:OH 2.58 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:HN - A:VAL115:O 2.31 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
 A:GLU30:OE1 - N:UNK1 4.39 Electrostatic Pi-Anion A:GLU30:OE1
A:PHE34 - N:UNK1 5.12 Hydrophobic Pi-Pi Stacked A:PHE34
A:PHE34 - N:UNK1 3.90 Hydrophobic Pi-Pi Stacked A:PHE34
A:PHE31 - N:UNK1:C 4.79 Hydrophobic Pi-Alkyl A:PHE31
A:PHE34 - N:UNK1:C 4.07 Hydrophobic Pi-Alkyl A:PHE34
N:UNK1 - A:LEU22 4.88 Hydrophobic Pi-Alkyl N:UNK1

Pemetrexed
A:ASN64:HD21 - N:UNK1:O 2.48 Hydrogen Bond Conventional Hydrogen Bond A:ASN64:HD21
A:ARG70:HH22 - N:UNK1:O 2.21 Hydrogen Bond Conventional Hydrogen Bond A:ARG70:HH22
N:UNK1:H - A:ILE16:O 2.89 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
A:GLN35:HA - N:UNK1:O 3.08 Hydrogen Bond Carbon Hydrogen Bond A:GLN35:HA
A:PHE34 - N:UNK1 4.06 Hydrophobic Pi-Pi Stacked A:PHE34
N:UNK1 - A:ILE16 5.29 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:LEU22 5.50 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:ILE60 5.27 Hydrophobic Pi-Alkyl N:UNK1

N:UNK1:H - A:VAL115:O 2.23 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H

N:UNK1:H - N:UNK1:O 1.98 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:C - A:GLU30:OE2 3.41 Hydrogen Bond Carbon Hydrogen Bond N:UNK1:C
A:PHE34 - N:UNK1 3.81 Hydrophobic Pi-Pi Stacked A:PHE34

Piritrexim
N:UNK1:H - A:ALA9:O 2.16 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:HN - A:VAL115:O 2.52 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
N:UNK1:HN - A:VAL115:O 2.31 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
N:UNK1:C - A:SER59:OG 3.71 Hydrogen Bond Carbon Hydrogen Bond N:UNK1:C
A:PHE31 - N:UNK1 3.81 Hydrophobic Pi-Pi Stacked A:PHE31
A:ALA9 - N:UNK1:C 3.78 Hydrophobic Alkyl A:ALA9
N:UNK1:C - A:LEU22 4.61 Hydrophobic Alkyl N:UNK1:C

A:GLN35:HE21 - N:UNK1:O 2.74 Hydrogen Bond Conventional Hydrogen Bond A:GLN35:HE21

N:UNK1:H - A:GLU30:OE2 1.97 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - A:VAL115:O 2.37 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:HN - A:GLU30:OE2 3.03 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
A:PHE34 - N:UNK1 4.01 Hydrophobic Pi-Pi Stacked A:PHE34
A:PHE31 - N:UNK1 5.55 Hydrophobic Pi-Pi T-shaped A:PHE31
N:UNK1:C - A:ILE60 4.79 Hydrophobic Alkyl N:UNK1:C
A:PHE34 - N:UNK1:C 4.64 Hydrophobic Pi-Alkyl A:PHE34
N:UNK1 - A:ILE60 5.22 Hydrophobic Pi-Alkyl N:UNK1
 Pralatrexate
A:ARG70:HH12 - N:UNK1:O 2.20 Hydrogen Bond Conventional Hydrogen Bond A:ARG70:HH12
A:ARG70:HH22 - N:UNK1:O 1.96 Hydrogen Bond Conventional Hydrogen Bond A:ARG70:HH22
N:UNK1:H - A:TYR121:OH 2.35 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
A:ARG32:HA - N:UNK1:O 2.68 Hydrogen Bond Carbon Hydrogen Bond A:ARG32:HA
A:THR56:HG22 - N:UNK1 2.76 Hydrophobic Pi-Sigma A:THR56:HG22
A:PHE34 - N:UNK1 4.15 Hydrophobic Pi-Pi Stacked A:PHE34
A:PHE31 - N:UNK1 5.12 Hydrophobic Pi-Pi T-shaped A:PHE31
A:ILE16:C,O;GLY17:N - N:UNK1 4.62 Hydrophobic Amide-Pi Stacked A:ILE16:C,O;GLY17:N
A:ALA9 - N:UNK1:C 3.45 Hydrophobic Alkyl A:ALA9
N:UNK1:C - A:LEU22 4.11 Hydrophobic Alkyl N:UNK1:C
A:PHE31 - N:UNK1:C 5.13 Hydrophobic Pi-Alkyl A:PHE31
N:UNK1 - A:ILE16 5.07 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:ILE60 5.40 Hydrophobic Pi-Alkyl N:UNK1

A:LYS55:HZ1 - N:UNK1:O 1.94 Hydrogen Bond Conventional Hydrogen Bond A:LYS55:HZ1

N:UNK1:H - A:LEU27:O 2.17 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - A:ASP145:OD2 2.63 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - N:UNK1:O 2.15 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:HN - A:GLU30:OE2 2.07 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
N:UNK1:HN - A:GLU30:OE1 1.92 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
A:GLY20:HA1 - N:UNK1:O 2.36 Hydrogen Bond Carbon Hydrogen Bond A:GLY20:HA1
A:THR56:HA - N:UNK1:O 2.98 Hydrogen Bond Carbon Hydrogen Bond A:THR56:HA
A:GLY117:HA1 - N:UNK1:O 2.73 Hydrogen Bond Carbon Hydrogen Bond A:GLY117:HA1
A:PHE31 - N:UNK1 4.85 Hydrophobic Pi-Pi T-shaped A:PHE31
N:UNK1:C - A:ILE60 4.21 Hydrophobic Alkyl N:UNK1:C
N:UNK1:C - A:LEU67 4.96 Hydrophobic Alkyl N:UNK1:C
A:PHE34 - N:UNK1:C 5.24 Hydrophobic Pi-Alkyl A:PHE34

Raltitrexed
A:GLY20:HN - N:UNK1:O 1.96 Hydrogen Bond Conventional Hydrogen Bond A:GLY20:HN
N:UNK1:H - A:ILE16:O 2.54 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - N:UNK1:O 2.28 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
A:GLY17:HA2 - N:UNK1:O 2.91 Hydrogen Bond Carbon Hydrogen Bond A:GLY17:HA2
A:SER59:HB2 - N:UNK1:O 2.63 Hydrogen Bond Carbon Hydrogen Bond A:SER59:HB2
A:GLY117:HA1 - N:UNK1:O 2.62 Hydrogen Bond Carbon Hydrogen Bond A:GLY117:HA1
N:UNK1:C - A:ALA9:O 3.39 Hydrogen Bond Carbon Hydrogen Bond N:UNK1:C
A:PHE34 - N:UNK1 4.16 Hydrophobic Pi-Pi Stacked A:PHE34
A:PHE34 - N:UNK1 3.70 Hydrophobic Pi-Pi Stacked A:PHE34
N:UNK1 - A:ILE60 5.49 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:ILE16 4.52 Hydrophobic Pi-Alkyl N:UNK1
 A:GLY20:HN - N:UNK1:O 3.09 Hydrogen Bond Conventional Hydrogen Bond A:GLY20:HN
N:UNK1:H - A:GLY20:O 2.61 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - N:UNK1:O 2.42 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - A:THR56:OG1 2.53 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - N:UNK1:O 2.27 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
A:GLY17:HA2 - N:UNK1:O 2.60 Hydrogen Bond Carbon Hydrogen Bond A:GLY17:HA2
A:GLY20:HA1 - N:UNK1:O 2.94 Hydrogen Bond Carbon Hydrogen Bond A:GLY20:HA1
A:GLY116:HA2 - N:UNK1:O 2.58 Hydrogen Bond Carbon Hydrogen Bond A:GLY116:HA2
A:GLY117:HA1 - N:UNK1:O 2.55 Hydrogen Bond Carbon Hydrogen Bond A:GLY117:HA1
A:PHE34 - N:UNK1 4.19 Hydrophobic Pi-Pi Stacked A:PHE34
A:PHE34 - N:UNK1 3.66 Hydrophobic Pi-Pi Stacked A:PHE34
N:UNK1 - A:ILE60 5.24 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:ILE16 5.20 Hydrophobic Pi-Alkyl N:UNK1

Talotrexin
A:ALA9:HN - N:UNK1:O 1.80 Hydrogen Bond Conventional Hydrogen Bond A:ALA9:HN
A:TYR121:HH - N:UNK1:O 2.81 Hydrogen Bond Conventional Hydrogen Bond A:TYR121:HH
N:UNK1:H - A:SER59:OG 2.46 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - A:VAL115:O 1.96 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - A:PHE31:O 2.53 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:HN - A:PHE31:O 2.67 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
A:VAL8:HA - N:UNK1:O 2.68 Hydrogen Bond Carbon Hydrogen Bond A:VAL8:HA
A:SER59:HB2 - N:UNK1:O 2.88 Hydrogen Bond Carbon Hydrogen Bond A:SER59:HB2
A:GLU30:OE2 - N:UNK1 4.68 Electrostatic Pi-Anion A:GLU30:OE2
A:PHE31 - N:UNK1 4.52 Hydrophobic Pi-Pi Stacked A:PHE31
A:PHE31 - N:UNK1 5.25 Hydrophobic Pi-Pi Stacked A:PHE31
N:UNK1 - N:UNK1 3.79 Hydrophobic Pi-Pi Stacked N:UNK1
A:PHE34 - N:UNK1 4.86 Hydrophobic Pi-Pi T-shaped A:PHE34
N:UNK1 - A:PRO61 5.21 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:LEU22 5.40 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:ILE60 5.30 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:ALA9 4.60 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:LEU22 5.21 Hydrophobic Pi-Alkyl N:UNK1

A:ALA9:HN - N:UNK1:O 2.20 Hydrogen Bond Conventional Hydrogen Bond A:ALA9:HN

N:UNK1:H - A:THR56:OG1 2.41 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - A:ASP145:OD1 2.65 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - A:ASP145:OD2 2.69 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - A:ASP21:O 2.46 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
A:THR146:HG22 - N:UNK1 2.92 Hydrophobic Pi-Sigma A:THR146:HG22
N:UNK1 - N:UNK1 3.78 Hydrophobic Pi-Pi Stacked N:UNK1
N:UNK1 - A:LEU22 4.80 Hydrophobic Pi-Alkyl N:UNK1
 Trimetrexate
A:ASN64:HD21 - N:UNK1:O 2.58 Hydrogen Bond Conventional Hydrogen Bond A:ASN64:HD21
N:UNK1:H - A:ALA9:O 2.11 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:C - A:PHE34 3.68 Hydrophobic Pi-Sigma N:UNK1:C
A:PHE31 - N:UNK1 4.1 Hydrophobic Pi-Pi Stacked A:PHE31
N:UNK1:C - A:ILE60 4.86 Hydrophobic Alkyl N:UNK1:C
N:UNK1 - A:ALA9 5.16 Hydrophobic Pi-Alkyl N:UNK1
N:UNK1 - A:LEU22 5.07 Hydrophobic Pi-Alkyl N:UNK1

A:GLN35:HE21 - N:UNK1:O 2.45 Hydrogen Bond Conventional Hydrogen Bond A:GLN35:HE21

A:ASN64:HD22 - N:UNK1:O 2.5 Hydrogen Bond Conventional Hydrogen Bond A:ASN64:HD22
N:UNK1:H - A:GLU30:OE2 2.04 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:H - A:VAL115:O 2.39 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:H
N:UNK1:HN - A:GLU30:OE2 2.25 Hydrogen Bond Conventional Hydrogen Bond N:UNK1:HN
N:UNK1:C - A:ASN64:O 3.69 Hydrogen Bond Carbon Hydrogen Bond N:UNK1:C
A:PHE34 - N:UNK1 3.98 Hydrophobic Pi-Pi Stacked A:PHE34
A:PHE31 - N:UNK1 5.09 Hydrophobic Pi-Pi T-shaped A:PHE31
N:UNK1:C - A:ILE60 5 Hydrophobic Alkyl N:UNK1:C
A:PHE34 - N:UNK1 3.73 Hydrophobic Pi-Alkyl A:PHE34
A:PHE34 - N:UNK1:C 4.59 Hydrophobic Pi-Alkyl A:PHE34
 Initial
H-Donor A:ASN64:OD1 H-Acceptor HB H(NH) - O (ASN64)
Pi-Orbitals N:UNK1 Pi-Orbitals
Pi-Orbitals N:UNK1 Pi-Orbitals
Alkyl A:ILE16 Alkyl π-π (S) PHE31 - Benzene
Pi-Orbitals N:UNK1:C Alkyl π-π (S) PHE34 - Benzene
Pi-Orbitals A:PRO61 Alkyl R-R Cl(benzene) - ILE16
Pi-Orbitals A:ILE16 Alkyl

H-Donor N:UNK1:O H-Acceptor

H-Donor A:ASP21:O H-Acceptor
Pi-Orbitals N:UNK1 Pi-Orbitals π-R PHE34 - C(Benzene)
Alkyl A:ILE60 Alkyl
Alkyl A:VAL115 Alkyl π-R Benzene - PRO61
Alkyl A:ILE60 Alkyl π-R Benzene - ILE16
Alkyl A:LEU67 Alkyl
Pi-Orbitals N:UNK1:Cl Alkyl
Pi-Orbitals N:UNK1:Cl Alkyl
Pi-Orbitals A:LEU22 Alkyl

H-Donor N:UNK1:O H-Acceptor Initial

H-Donor N:UNK1:O H-Acceptor HB LYS63 - O (OH-Drug)
H-Donor N:UNK1:O H-Acceptor ASN64 - O (OH-Drug)
H-Donor N:UNK1:O H-Acceptor ASN64 - O (OH-Drug)
H-Donor N:UNK1:O H-Acceptor ARG70 - O (Drug)
H-Donor A:TYR121:OH H-Acceptor ARG70 - O (Drug)
H-Donor A:VAL115:O H-Acceptor H (NH-Drug) - OH (TYR121)
H-Donor A:SER59:OG H-Acceptor HN (Drug) - O (VAL115)
C-H N:UNK1 Pi-Orbitals HN (Drug) - O (SER59)
Pi-Orbitals N:UNK1 Pi-Orbitals
Pi-Orbitals N:UNK1 Pi-Orbitals
Amide N:UNK1 Pi-Orbitals
Pi-Orbitals A:ILE16 Alkyl
Pi-Orbitals A:ILE60 Alkyl

H-Donor N:UNK1:O H-Acceptor

H-Donor N:UNK1:O H-Acceptor
H-Donor N:UNK1:O H-Acceptor π-σ THR56 - Pteridine(Drug)
H-Donor A:GLY53:O H-Acceptor π-π (S) PHE34 - Benzene (Drug)
H-Donor A:SER118:OG H-Acceptor π-π (T) PHE31 - Benzene (Drug)
H-Donor N:UNK1:O H-Acceptor CONH-π (S) ILE16:C,O;GLY17 - Pteridine (Drug)
H-Donor A:VAL115:O H-Acceptor π-R Pteridine - ILE16
H-Donor A:TYR121:OH H-Acceptor Pteridine - ILE60
H-Donor A:ILE7:O H-Acceptor
H-Donor A:GLU30:OE2 H-Acceptor
 H-Donor N:UNK1:O H-Acceptor C-H
Pi-Orbitals A:ILE16 Alkyl
Pi-Orbitals A:ALA9 Alkyl

Initial
H-Donor A:GLU30:OE1 H-Acceptor HB H(NH-Drug) - O (GLU30)
H-Donor A:ILE7:O H-Acceptor H(NH-Drug) - O (GLU30)
H-Donor A:GLU30:OE2 H-Acceptor H(NH-Drug) - O (ILE7)
H-Donor A:THR56:OG1 H-Acceptor
Pi-Orbitals N:UNK1 Pi-Orbitals
Alkyl N:UNK1:C Alkyl
Alkyl A:LEU22 Alkyl C-H C(Drug) - O(THR56)
Pi-Orbitals N:UNK1:C Alkyl
Pi-Orbitals N:UNK1:C Alkyl
Pi-Orbitals N:UNK1:C Alkyl π-π (T) PHE34 - Pyrimidine
Pi-Orbitals A:ALA9 Alkyl π-π (S)
Pi-Orbitals A:LEU22 Alkyl R-R ALA9 - C(Drug)
Pi-Orbitals A:LYS55 Alkyl C(Drug) - LEU22
π-R TRP24 - C(Drug)
H-Donor N:UNK1:O H-Acceptor TRP24 - C(Drug)
H-Donor A:ASP21:O H-Acceptor PHE31 - C(Drug)
H-Donor A:ASP21:O H-Acceptor Pyrimidine - ALA9
H-Donor A:GLU30:OE1 H-Acceptor Benzene - LEU22
H-Donor A:GLU30:OE2 H-Acceptor Benzene - LYS55
Pi-Orbitals N:UNK1 Pi-Orbitals
Pi-Orbitals A:LEU22 Alkyl

Initial
H-Donor A:THR56:OG1 H-Acceptor HB H (NH2-Drug) - O (THR56)
H-Donor A:VAL115:O H-Acceptor HN - O (VAL115)
H-Donor A:TYR121:OH H-Acceptor
C-H A:PHE34 Pi-Orbitals HN - OH (TYR121)
Pi-Orbitals N:UNK1 Pi-Orbitals π-σ C (Quinazoline) - PHE34
Alkyl N:UNK1:C Alkyl π-π (T) PHE31 - Pyridine
Pi-Orbitals N:UNK1:C Alkyl π-π (S)
Pi-Orbitals A:ILE60 Alkyl
Pi-Orbitals A:ALA9 Alkyl π-A
R ALA9 - C (Quinazoline)
H-Donor A:VAL115:O H-Acceptor π-R Pyridine - ILE60
H-Donor A:TYR121:OH H-Acceptor Quinazoline - ALA9
H-Donor A:VAL115:O H-Acceptor PHE31 - C (Quinazoline)
 Negative N:UNK1 Pi-Orbitals
Pi-Orbitals N:UNK1 Pi-Orbitals
Pi-Orbitals N:UNK1 Pi-Orbitals
Pi-Orbitals N:UNK1:C Alkyl
Pi-Orbitals N:UNK1:C Alkyl
Pi-Orbitals A:LEU22 Alkyl

Initial
H-Donor N:UNK1:O H-Acceptor HB H (ASN64) - O (OH-Drug)
H-Donor N:UNK1:O H-Acceptor H (ARG70) - O (Drug)
H-Donor A:ILE16:O H-Acceptor H (NH-Drug) - O (ILE16)
H-Donor N:UNK1:O H-Acceptor
Pi-Orbitals N:UNK1 Pi-Orbitals
Pi-Orbitals A:ILE16 Alkyl C-H H (GLN35) - O (OH-Drug)
Pi-Orbitals A:LEU22 Alkyl π-π (S) PHE34 - Benzene
Pi-Orbitals A:ILE60 Alkyl π-R Pyrrole - ILE16
Pyrrole - LEU22
H-Donor A:VAL115:O H-Acceptor Benzene - ILE60
H-Donor N:UNK1:O H-Acceptor
H-Donor A:GLU30:OE2 H-Acceptor
Pi-Orbitals N:UNK1 Pi-Orbitals

Initial
H-Donor A:ALA9:O H-Acceptor HB H (NH2) - O (ALA9)
H-Donor A:VAL115:O H-Acceptor HN - O (VAL115)
H-Donor A:VAL115:O H-Acceptor HN - O (VAL115)
H-Donor A:SER59:OG H-Acceptor
Pi-Orbitals N:UNK1 Pi-Orbitals
Alkyl N:UNK1:C Alkyl
Alkyl A:LEU22 Alkyl C-H C (Drug) - O (SER59)
π-π (S) PHE31 - Benzene
H-Donor N:UNK1:O H-Acceptor
H-Donor A:GLU30:OE2 H-Acceptor π-π (T)
H-Donor A:VAL115:O H-Acceptor R ALA9 - C (Drug)
H-Donor A:GLU30:OE2 H-Acceptor C (Drug) - LEU22
Pi-Orbitals N:UNK1 Pi-Orbitals
Pi-Orbitals N:UNK1 Pi-Orbitals π-R
Alkyl A:ILE60 Alkyl
Pi-Orbitals N:UNK1:C Alkyl
Pi-Orbitals A:ILE60 Alkyl
 Initial
H-Donor N:UNK1:O H-Acceptor HB H (ARG70) - O (Drug)
H-Donor N:UNK1:O H-Acceptor H (ARG70) - O (Drug)
H-Donor A:TYR121:OH H-Acceptor H (NH2) - OH (TYR121)
H-Donor N:UNK1:O H-Acceptor
C-H N:UNK1 Pi-Orbitals
Pi-Orbitals N:UNK1 Pi-Orbitals
Pi-Orbitals N:UNK1 Pi-Orbitals
Amide N:UNK1 Pi-Orbitals
Alkyl N:UNK1:C Alkyl
Alkyl A:LEU22 Alkyl C-H H (ARG32) - O (Drug)
Pi-Orbitals N:UNK1:C Alkyl
Pi-Orbitals A:ILE16 Alkyl
Pi-Orbitals A:ILE60 Alkyl
π-σ H (THR56) - Pteridine
H-Donor N:UNK1:O H-Acceptor π-π (S) PHE34 - Benzene
H-Donor A:LEU27:O H-Acceptor π-π (T) PHE31 - Benzene
H-Donor A:ASP145:OD2 H-Acceptor CONH-π (S) ILE16:C,O;GLY17 - Pteridine
H-Donor N:UNK1:O H-Acceptor R ALA9 - C (CH)
H-Donor A:GLU30:OE2 H-Acceptor C (CH-Drug) - LEU22
H-Donor A:GLU30:OE1 H-Acceptor
H-Donor N:UNK1:O H-Acceptor
H-Donor N:UNK1:O H-Acceptor π-R PHE31 - C (CH-Drug)
H-Donor N:UNK1:O H-Acceptor Pteridine - ILE16
Pi-Orbitals N:UNK1 Pi-Orbitals Benzene - ILE60
Alkyl A:ILE60 Alkyl
Alkyl A:LEU67 Alkyl
Pi-Orbitals N:UNK1:C Alkyl

Initial
H-Donor N:UNK1:O H-Acceptor HB HN (GLY20) - O (COOH)
H-Donor A:ILE16:O H-Acceptor H (NH) - O (ILE16)
H-Donor N:UNK1:O H-Acceptor H (COOH) - O (COOH)
H-Donor N:UNK1:O H-Acceptor
H-Donor N:UNK1:O H-Acceptor
H-Donor N:UNK1:O H-Acceptor
H-Donor A:ALA9:O H-Acceptor C-H O (SER59) - O (COOH)
Pi-Orbitals N:UNK1 Pi-Orbitals C (Drug) - O (ALA9)
Pi-Orbitals N:UNK1 Pi-Orbitals H (GLY17) - O (COOH)
Pi-Orbitals A:ILE60 Alkyl H (GLY117) - O (Drug)
Pi-Orbitals A:ILE16 Alkyl
 H-Donor N:UNK1:O H-Acceptor π-π (S) PHE34 - Quinazoline
H-Donor A:GLY20:O H-Acceptor PHE34 - Quinazoline
H-Donor N:UNK1:O H-Acceptor π-R Quinazoline - ILE60
H-Donor A:THR56:OG1 H-Acceptor Thiophene - ILE16
H-Donor N:UNK1:O H-Acceptor
H-Donor N:UNK1:O H-Acceptor
H-Donor N:UNK1:O H-Acceptor
H-Donor N:UNK1:O H-Acceptor
H-Donor N:UNK1:O H-Acceptor
Pi-Orbitals N:UNK1 Pi-Orbitals
Pi-Orbitals N:UNK1 Pi-Orbitals
Pi-Orbitals A:ILE60 Alkyl
Pi-Orbitals A:ILE16 Alkyl

Initial
H-Donor N:UNK1:O H-Acceptor HB H (TYR121) - O (Drug)
H-Donor N:UNK1:O H-Acceptor H (NH) - O (SER59)
H-Donor A:SER59:OG H-Acceptor H (COOH) - O (VAL115)
H-Donor A:VAL115:O H-Acceptor H (NH2) - O (PHE31)
H-Donor A:PHE31:O H-Acceptor HN (Drug) - O (PHE31)
H-Donor A:PHE31:O H-Acceptor HN (ALA9) - O (Drug)
H-Donor N:UNK1:O H-Acceptor
H-Donor N:UNK1:O H-Acceptor
Negative N:UNK1 Pi-Orbitals
Pi-Orbitals N:UNK1 Pi-Orbitals
Pi-Orbitals N:UNK1 Pi-Orbitals C-H H (VAL8) - O (Drug)
Pi-Orbitals N:UNK1 Pi-Orbitals H (SER59) - O (COOH)
Pi-Orbitals N:UNK1 Pi-Orbitals π-A O (GLU30) - Benzene
Pi-Orbitals A:PRO61 Alkyl π-π (S) PHE31 - Pteridine
Pi-Orbitals A:LEU22 Alkyl PHE31 - Pteridine
Pi-Orbitals A:ILE60 Alkyl Benzene - Benzene
Pi-Orbitals A:ALA9 Alkyl π-π (T) PHE34 - N:UNK1
Pi-Orbitals A:LEU22 Alkyl π-R Pteridine - PRO61
Benzene - ILE60
H-Donor N:UNK1:O H-Acceptor Benzene - ALA9
H-Donor A:THR56:OG1 H-Acceptor Benzene - LEU22
H-Donor A:ASP145:OD1 H-Acceptor Benzene - LEU22
H-Donor A:ASP145:OD2 H-Acceptor π-σ
H-Donor A:ASP21:O H-Acceptor
C-H N:UNK1 Pi-Orbitals
Pi-Orbitals N:UNK1 Pi-Orbitals
Pi-Orbitals A:LEU22 Alkyl
 Initial
H-Donor N:UNK1:O H-Acceptor HB H (ASN64) - O (Drug)
H-Donor A:ALA9:O H-Acceptor H (NH) - O (ALA9)
C-H A:PHE34 Pi-Orbitals
Pi-Orbitals N:UNK1 Pi-Orbitals
Alkyl A:ILE60 Alkyl
Pi-Orbitals A:ALA9 Alkyl
Pi-Orbitals A:LEU22 Alkyl π-σ C (Quinazoline) - PHE34
π-π (S) PHE31 - Benzene
H-Donor N:UNK1:O H-Acceptor
H-Donor N:UNK1:O H-Acceptor π-π (T)
H-Donor A:GLU30:OE2 H-Acceptor R C (Drug) - ILE60
H-Donor A:VAL115:O H-Acceptor π-R Quinazoline - ALA9
H-Donor A:GLU30:OE2 H-Acceptor Quinazoline - LEU22
H-Donor A:ASN64:O H-Acceptor
Pi-Orbitals N:UNK1 Pi-Orbitals
Pi-Orbitals N:UNK1 Pi-Orbitals C-H
Alkyl A:ILE60 Alkyl
Pi-Orbitals N:UNK1 Alkyl
Pi-Orbitals N:UNK1:C Alkyl
 BL From Chemistry To Chemistry Final
2.67 NH (Drug) H-Donor O (ASN64) H-Acceptor
HN (ALA9) - O (NO2) 2.02
H(NH) - O (ASP21) 2.27
3.86 PHE31 π Benzene (Drug) π
4.23 PHE34 π Benzene (Drug) π PHE34 - Benzene 3.69
3.96 Cl (Drug) R R (ILE16) R
Cl - R (ILE60) 5.02
Cl - R (ILE60) 3.95
Cl - (LEU67) 5.15
Cl - (VAL115) 4.63
5.27 PHE34 π C-Benzene (Drug) R PHE34 - Cl (Drug) 4.97
Benzene - LEU22 5.25
4.89 Benzene (Drug) π PRO61 R
5.34 Benzene (Drug) π ILE16 R

BL From Chemistry To Chemistry Final BL

3.07 LYS63 H-Donor O (OH-Drug) H-Acceptor
2.40 ASN64 H-Donor O (OH-Drug) H-Acceptor
2.27 ASN64 H-Donor O (OH-Drug) H-Acceptor
2.25 ARG70 H-Donor O (Drug) H-Acceptor
2.13 ARG70 H-Donor O (Drug) H-Acceptor
2.45 H (NH-Drug) H-Donor OH (TYR121) H-Acceptor HN (Drug) - OH (TYR121) 2.36
3.09 HN (Drug) H-Donor O (VAL115) H-Acceptor HN (Drug) - O (VAL115) 2.91
2.22 HN (Drug) H-Donor O (SER59) H-Acceptor
HN (GLY117) - O (OH-Drug) 2.33
HN (SER118) - O (Drug) 2.79
HN (SER119) - O (Drug) 2.10
H (OH-Drug) - O (GLY53) 2.97
H (OH-Drug) - O (SER118) 2.37
H (OH-Drug) - O (Drug) 2.80
HN (Drug) - O (ILE7) 2.48
HN (Drug) - O (GLU30) 1.92
2.72 THR56 C-H Pteridine(Drug) π
4.16 PHE34 π Benzene (Drug) π
5.35 PHE31 π Benzene (Drug) π
4.47 ILE16:C,O, GLY17 Amide Pteridine(Drug) π
5.08 N:UNK1 π ILE16 R
5.25 N:UNK1 π ILE60 C
Pteridine - ILE16 5.45
Pteridine - ALA9 4.47
 H-(GLY53) - O (OH-Drug) 2.49

BL From Chemistry To Chemistry Final BL

1.97 H(NH-Drug) H-Donor O (GLU30) H-Acceptor
1.91 H(NH-Drug) H-Donor O (GLU30) H-Acceptor
2.34 H(NH-Drug) H-Donor O (ILE7) H-Acceptor
HN (ALA9) - O (NO2) 2.10
H(NH2-Drug) - O (ASP21) 2.35
HN (Drug) - O (ASP21) 2.84
3.56 C(Drug) H-Donor O(THR56) H-Acceptor
HN (Drug) - O (GLU30) 3.73
HN (Drug) - O (GLU30) 3.53
4.35 PHE34 π Pyrimidine π
PHE34 -Benzene 3.92
3.14 ALA9 R C(Drug) R
3.93 C(Drug) R LEU22 R
4.80 TRP24 π C(Drug) R
5.20 TRP24 π C(Drug) R
5.20 PHE31 π C(Drug) R
3.75 Pyrimidine π ALA9 R
4.97 Benzene π LEU22 R Benzene - LEU22 5.49
5.41 Benzene π LYS55 R

BL From Chemistry To Chemistry Final BL

2.67 H (NH2-Drug) H-Donor O (THR56) H-Acceptor
2.71 HN (Drug) H-Donor O (VAL115) H-Acceptor HN - O (VAL115) 2.31
H(NH2) - O (VAL115) 2.43
2.37 HN (Drug) H-Donor OH (TYR121) H-Acceptor H (NH2-Drug) - OH (TYR121) 2.58
3.95 C (Quinazoline) C-H PHE34 π
5.46 PHE31 π Pyridine π
PHE34 - Quinazoline 5.12
PHE34 - Quinazoline 3.90
O (GLU30) - Pyridine 4.39
4.41 ALA9 R C (Quinazoline) R
4.95 Pyridine π ILE60 R
5.01 Quinazoline π ALA9 R
5.38 A:PHE31 π C (Quinazoline) R PHE31 - C (Quinazoline) 4.79
 PHE34 - C (Quinazoline) 4.07
Pyridine - LEU22 4.88

BL From Chemistry To Chemistry Final BL

2.48 H (ASN64) H-Donor O (OH-Drug) H-Acceptor
2.21 H (ARG70) H-Donor O (Drug) H-Acceptor
2.89 H (NH-Drug) H-Donor O (ILE16) H-Acceptor
H (OH) - O (VAL115) 2.23
H (Drug) - O (Drug) 1.98
3.08 H (GLN35) H-Donor O (OH-Drug) H-Acceptor C (Drug) - O (GLU30) 3.41
4.06 PHE34 π Benzene π PHE34 - Benzene 3.81
5.29 Pyrrole π ILE16 R
5.50 Pyrrole π LEU22 R
5.27 Benzene π ILE60 R

BL From Chemistry To Chemistry Final BL

2.16 H (NH2) H-Donor O (ALA9) H-Acceptor
2.52 HN (Drug) H-Donor O (VAL115) H-Acceptor
2.31 HN (Drug) H-Donor O (VAL115) H-Acceptor N:UNK1:H - A:VAL115:O 2.37
H (GLN35) - O (Drug) 2.74
H (NH2) - O (GLU30) 1.97
HN - O (GLU30) 3.03
3.71 C (Drug) H-Donor O (SER59) H-Acceptor
3.81 PHE31 π Benzene (Drug) π
PHE34 - Pyrimidine 4.01
PHE31 - Benzene 5.55
3.78 ALA9 R C (Drug) R
4.61 C (Drug) R LEU22 R
C (Drug) - ILE60 4.79
PHE34 - C (Drug) 4.64
Benzene - ILE60 5.22
 BL From Chemistry To Chemistry Final BL
2.20 H (ARG70) H-Donor O (Drug) H-Acceptor
1.96 H (ARG70) H-Donor O (Drug) H-Acceptor
2.35 H (NH2-Drug)) H-Donor OH (TYR121) H-Acceptor
H (LYS55) - O (Drug) 1.94
H (NH2) - O (LEU27) 2.17
H (OH) - O (ASP145) 2.63
H (OH) - O (COOH) 2.15
HN - O (GLU30) 2.07
HN - O (GLU30) 1.92
2.68 H (ARG32) H-Donor O (Drug) H-Acceptor
H (GLY20) - O (COOH) 2.36
H (THR56) - O (COOH) 2.98
H (GLY117) - O (Drug) 2.73
2.76 H (THR56) C-H Pteridine (Drug) π
4.15 PHE34 π Benzene (Drug) π
5.12 PHE31 π Benzene (Drug) π PHE31 - Pteridine 4.85
4.62 ILE16:C,O;GLY17 CONH Pteridine (Drug) π
3.45 ALA9 R C (CH-Drug) R
4.11 C (CH-Drug) R LEU22 R
C (Drug) - A:ILE60 4.21
C (Drug) - LEU67 4.96
5.13 PHE31 π C (CH-Drug) R
5.07 Pteridine (Drug) π ILE16 R
5.40 Benzene (Drug) π ILE60 R
PHE34 - C (Drug) 5.24

BL From Chemistry To Chemistry Final BL

1.96 HN (GLY20) H-Donor O (COOH-Drug) H-Acceptor HN (GLY20) - N:UNK1:O 3.09
2.54 H (NH-Drug) H-Donor O (ILE16) H-Acceptor
2.28 H (COOH-Drug) H-Donor O (COOH-Drug) H-Acceptor H (COOH) - O (COOH) 2.42
H (COOH) - O (Drug) 2.27
H (COOH) - O (GLY20) 2.61
H (OH) - O (THR56) 2.53
2.63 O (SER59) H-Donor O (COOH-Drug) H-Acceptor
3.39 C (Drug) H-Donor O (ALA9) H-Acceptor
2.91 H (GLY17) H-Donor O (COOH) H-Acceptor H (GLY17) - O (COOH) 2.60
2.62 H (GLY117) H-Donor O (Drug) H-Acceptor H (GLY17) - O (Drug) 2.55
H (GLY20) - O (COOH) 2.94
 H (GLY116) - O (Drug) 2.58
4.16 PHE34 π Quinazoline (Drug) π PHE34 - Quinazoline 4.19
3.70 PHE34 π Quinazoline (Drug) π PHE34 - Quinazoline 3.66
5.49 Quinazoline (Drug) π ILE60 R Quinazoline - ILE60 5.24
4.52 Thiophene (Drug) π ILE16 R Quinazoline - ILE16 5.20

BL From Chemistry To Chemistry Final BL

2.81 H (TYR121) H-Donor O (Drug) H-Acceptor
2.46 H (NH-Drug) H-Donor O (SER59) H-Acceptor
1.96 H (COOH-Drug) H-Donor O (VAL115) H-Acceptor
2.53 H (NH2-Drug) H-Donor O (PHE31) H-Acceptor
2.67 HN (Drug) H-Donor O (PHE31) H-Acceptor
1.80 HN (ALA9) H-Donor O (Drug) H-Acceptor HN (ALA9) - O (COOH) 2.20
H (NH) - O (THR56) 2.41
H (NH2) - O (ASP145) 2.65
H (NH2) - O (ASP145) 2.69
H (NH2) - O (ASP21) 2.46
2.68 H (VAL8) H-Donor O (Drug) H-Acceptor
2.88 H (SER59) H-Donor O (COOH) H-Acceptor
4.68 O (GLU30) Negative Benzene (Drug) π
4.52 PHE31 π Pteridine (Drug) π
5.25 A:PHE31 π Pteridine (Drug) π
3.79 Benzene (Drug) π Benzene (Drug) π Benzene - Benzene 3.78
4.86 PHE34 π Benzene (Drug) π
5.21 Pteridine (Drug) π PRO61 R
5.30 Benzene (Drug) π ILE60 R
4.60 Benzene (Drug) π ALA9 R
5.21 Benzene (Drug) π LEU22 R
5.40 Benzene (Drug) π LEU22 R Benzene - LEU22 4.80
H (THR146) - Pteridine 2.92
 BL From Chemistry To Chemistry Final BL
2.58 H (ASN64) H-Donor O (Drug) H-Acceptor H (ASN64) - O (Drug) 2.5
2.11 H (NH-Drug) H-Donor O (ALA9) H-Acceptor
H (GLN35) - O (Drug) 2.45
H (NH2) - O (GLU30) 2.04
H (NH2) - O (VAL115) 2.39
HN - O (GLU30) 2.25
3.68 C (Quinazoline-Drug) C-H PHE34 π
4.1 PHE31 π Benzene (Drug) π
PHE34 - Quinazoline 3.98
PHE31 - Benzene 5.09
4.86 C (Drug) R ILE60 R C (Drug) - ILE60 5
5.16 Quinazoline (Drug) π ALA9 R
5.07 Quinazoline (Drug) π LEU22 R
PHE34 - Quinazoline 3.73
PHE34 - C (Drug) 4.59
C (Drug) - O (ASN64) 3.69
 From Chemistry To Chemistry

HN (ALA9) H-Donor O (NO2) H-Acceptor

NH (Drug) H-Donor O (ASP21) H-Acceptor

PHE34 π Benzene (Drug) π

Cl R R (ILE60) R
Cl R R (ILE60) R
Cl R R (LEU67) R
Cl R R (VAL115) R
PHE34 π Cl (Drug) R
Benzene (Drug) π LEU22 R

From Chemistry To Chemistry

HN (Drug) H-Donor OH (TYR121) H-Acceptor

HN (Drug) H-Donor O (VAL115) H-Acceptor

HN (GLY117) H-Donor O (OH-Drug) H-Acceptor

HN (SER118) H-Donor O (Drug) H-Acceptor
HN (SER119) H-Donor O (Drug) H-Acceptor
H (OH-Drug) H-Donor O (GLY53) H-Acceptor
H (OH-Drug) H-Donor O (SER118) H-Acceptor
H (OH-Drug) H-Donor O (Drug) H-Acceptor
HN (Drug) H-Donor O (ILE7) H-Acceptor
HN (Drug) H-Donor O (GLU30) H-Acceptor

Pteridine(Drug) π ILE16 R
Pteridine(Drug) π ALA9 R
 H-(GLY53) H-Donor O (OH-Drug) H-Acceptor

From Chemistry To Chemistry

HN (ALA9) H-Donor O (NO2) H-Acceptor

H(NH2-Drug) H-Donor O (ASP21) H-Acceptor
HN (Drug) H-Donor O (ASP21) H-Acceptor

HN (Drug) H-Donor O (GLU30) H-Acceptor

HN (Drug) H-Donor O (GLU30) H-Acceptor

PHE34 π Benzene π

Benzene π LEU22 R

From Chemistry To Chemistry

HN (Drug) H-Donor O (VAL115) H-Acceptor

H(NH2) H-Donor O (VAL115) H-Acceptor
H (NH2-Drug) H-Donor OH (TYR121) H-Acceptor

PHE34 π Quinazoline π
PHE34 π Quinazoline π
O (GLU30) Negative Pyridine π

PHE31 π C (Quinazoline) R
 PHE34 π C (Quinazoline) R
Pyridine π LEU22 R

From Chemistry To Chemistry

H (OH) H-Donor O (VAL115) H-Acceptor

H (Drug) H-Donor O (Drug) H-Acceptor
C (Drug) H-Donor O (GLU30) H-Acceptor
PHE34 π Benzene π

From Chemistry To Chemistry

N:UNK1:H H-Donor A:VAL115:O H-Acceptor

H (GLN35) H-Donor O (Drug) H-Acceptor
H (NH2-Drug) H-Donor O (GLU30) H-Acceptor
HN (Drug) H-Donor O (GLU30) H-Acceptor

PHE34 π Pyrimidine π
PHE31 π Benzene (Drug) π

C (Drug) R ILE60 R
PHE34 π C (Drug) R
Benzene π ILE60 R
 From Chemistry To Chemistry

H (LYS55) H-Donor O (Drug) H-Acceptor

H (NH2-Drug) H-Donor O (LEU27) H-Acceptor
H (OH-Drug) H-Donor O (ASP145) H-Acceptor
H (OH-Drug) H-Donor O (COOH-Drug) H-Acceptor
HN (Drug) H-Donor O (GLU30) H-Acceptor
HN (Drug) H-Donor O (GLU30) H-Acceptor

H (GLY20) H-Donor O (COOH-Drug) H-Acceptor

H (THR56) H-Donor O (COOH-Drug) H-Acceptor
H (GLY117) H-Donor O (Drug) H-Acceptor

PHE31 π Pteridine (Drug) π

C (Drug) R ILE60 R
C (Drug) R LEU67 R

PHE34 π C (Drug) R

From Chemistry To Chemistry

HN (GLY20) H-Donor O (COOH-Drug) H-Acceptor

H (COOH-Drug) H-Donor O (COOH-Drug) H-Acceptor

H (COOH-Drug) H-Donor O (Drug) H-Acceptor
H (COOH-Drug) H-Donor O (GLY20) H-Acceptor
H (OH-Drug) H-Donor O (THR56) H-Acceptor

H (GLY17) H-Donor O (COOH-Drug) H-Acceptor

H (GLY17) H-Donor O (Drug) H-Acceptor
H (GLY20) H-Donor O (COOH-Drug) H-Acceptor
 H (GLY116) H-Donor O (Drug) H-Acceptor
PHE34 π Quinazoline (Drug) π
PHE34 π Quinazoline (Drug) π
Quinazoline (Drug) π ILE60 R
Quinazoline (Drug) π ILE16 R

From Chemistry To Chemistry

HN (ALA9) H-Donor O (COOH-Drug) H-Acceptor

H (NH-Drug) H-Donor O (THR56) H-Acceptor
H (NH2-Drug) H-Donor O (ASP145) H-Acceptor
H (NH2-Drug) H-Donor O (ASP145) H-Acceptor
H (NH2-Drug) H-Donor O (ASP21) H-Acceptor

Benzene (Drug) π Benzene (Drug) π

Benzene (Drug) π LEU22 R

H (THR146) C-H Pteridine (Drug) π
 From Chemistry To Chemistry
H (ASN64) H-Donor O (Drug) H-Acceptor

H (GLN35) H-Donor O (Drug) H-Acceptor

H (NH2-Drug) H-Donor O (GLU30) H-Acceptor
H (NH2-Drug) H-Donor O (VAL115) H-Acceptor
HN (Drug) H-Donor O (GLU30) H-Acceptor

PHE34 π Quinazoline (Drug) π

PHE31 π Benzene π
C (Drug) R ILE60 R

PHE34 π Quinazoline (Drug) R

PHE34 π C (Drug) R
C (Drug) H-Donor O (ASN64) H-Acceptor