Hasil Docking

Hex 8.0.0 starting at Thu Jul 29 12:25:21 2021 on host LENOVO-GG.
Running HEX_STARTUP file: C:\Program Files (x86)\Hex 8.0.0\data\startup_v5.mac

Disc Cache enabled. Using directory: C:\Program Files (x86)\Hex 8.0.0\cache
Assuming C:\Users\alfia\OneDrive\Documents\6lu7 fix.pdb is a PDB file...
Opened PDB file: C:\Users\alfia\OneDrive\Documents\6lu7 fix.pdb, ID = 6lu7 fix

Loaded PDB file: C:\Users\alfia\OneDrive\Documents\6lu7 fix.pdb, (307 residues,
2882 atoms, 1 models)
*Warning* Fractional charge (-0.46) for terminal residue: A 306:GLN
GLN:N Radius = 1.40, Charge = -0.52
GLN:CA Radius = 1.50, Charge = 0.21
GLN:C Radius = 1.40, Charge = 0.14
GLN:O Radius = 1.50, Charge = -0.57
GLN:CB Radius = 1.70, Charge = 0.05
GLN:CG Radius = 1.70, Charge = -0.04
GLN:CD Radius = 1.40, Charge = 0.68
GLN:OE1 Radius = 1.50, Charge = -0.47
GLN:NE2 Radius = 1.40, Charge = -0.87
GLN:H Radius = 0.00, Charge = 0.25
GLN:1HE2 Radius = 0.00, Charge = 0.34
GLN:2HE2 Radius = 0.00, Charge = 0.34
Counted 22 +ve and 26 -ve formal charged residues: Net formal charge: -4
>6lu7 fix A
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQ
NCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNG
SPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVN
VLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYE
PLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Assuming C:\Users\alfia\OneDrive\Documents\AgNP.pdb is a PDB file...
Opened PDB file: C:\Users\alfia\OneDrive\Documents\AgNP.pdb, ID = AgNP

Loaded PDB file: C:\Users\alfia\OneDrive\Documents\AgNP.pdb, (1398 residues, 1398
atoms, 1 models)
*Warning* Using distance heuristic for bonds in unknown residue: AG
Counted 0 +ve and 0 -ve formal charged residues: Net formal charge: 0
Found 2047 MB main memory: setting N_MAX=36.
Docking with shape+DARS+electro.
Contouring surface for molecule 6lu7 fix.

Polar probe = 1.40A, Apolar probe = 1.40A
Gaussian sampling over 2367 atoms done in 2.34 seconds.
Contoured 238320 triangles (119162 vertices) in 1.42 seconds.
Surface traversal done in 0.25 seconds - Found 1 surface segments.
Primary surface: Area = 11903.52, Volume = 61971.33.
Culled 0 small segments in 0.56 seconds.
Total contouring time: 2.23 seconds.
Contouring surface for molecule AgNP.

Polar probe = 1.40A, Apolar probe = 1.40A
Gaussian sampling over 1397 atoms done in 1.47 seconds.
Contoured 129748 triangles (64876 vertices) in 0.59 seconds.
Surface traversal done in 0.14 seconds - Found 1 surface segments.
Primary surface: Area = 6489.26, Volume = 45392.79.
Culled 0 small segments in 0.28 seconds.
Total contouring time: 1.02 seconds.
Sampling surface and interior volumes for molecule 6lu7 fix.

Generated 100384 exterior and 81465 interior skin grid cells.
Exterior skin volume = 21682.94; interior skin volume = 17596.44.
Volume sampling done in 3.41 seconds.
Sampling surface and interior volumes for molecule AgNP.
Generated 54769 exterior and 68891 interior skin grid cells.
Exterior skin volume = 11830.10; interior skin volume = 14880.46.
Volume sampling done in 1.91 seconds.
Sampling 6 DARS potentials for molecule 6lu7 fix.
DARS potential sampled onto 336316 non-zero grid cells in 0.47 seconds.
Sampling 6 DARS potentials for molecule AgNP.
DARS potential sampled onto 242392 non-zero grid cells in 0.28 seconds.
Calculating DARS delta functions for molecule 6lu7 fix.
DARS deltas to N = 25 for 2367 samples done in 0.50 seconds.
Calculating DARS delta functions for molecule AgNP.
DARS deltas to N = 25 for 1397 samples done in 0.25 seconds.
Calculating potential to N = 25 (5525 coefficients) using 4 Tasks ...

Grid: 156x156x156 = 3796416 cells (405302 non-zero) of 0.60 Angstroms.
Done integration over 405302 cells in 44.69s (9070/s).
Calculating electrostatics for molecule 6lu7 fix.
Small R=6.611e-001 for atom 1081 CE1
Charge density for molecule 6lu7 fix to N = 25: 2845 atoms done in 0.20 seconds.
Potential for molecule 6lu7 fix to N = 25 done in 0.05 seconds.
Calculating electrostatics for molecule AgNP.
Small R=9.921e-002 for atom 200 AG
Charge density for molecule AgNP to N = 25: 1396 atoms done in 0.09 seconds.
Potential for molecule AgNP to N = 25 done in 0.03 seconds.
------------------------------------------------------------------------------
Docking will output a maximum of 2000 solutions per pair...
------------------------------------------------------------------------------
Docking 1 pair of starting orientations...
Docking receptor: 6lu7 fix and ligand: AgNP...
Receptor 6lu7 fix: Tag = 6lu7 fix

Ligand AgNP: Tag = AgNP
Setting up shape + DARS + electrostatic correlation.
Starting SPF search.

Setting docking_score threshold = 0.0
Setting 51 distance samples from 11.20 to 51.20, with steps of 0.80.
Total 6D space: Iterate[51,812,1] x FFT[64,24,48] = 3053223936.

Initial rotational increments (N=18) Receptor: 812 (27Mb), Ligand: 812 (27Mb)
Applying 812+812 coefficient rotations on 4 CPUs for N=18.
Done 1624 rotations in a total of 0.53s (3058/s).
Starting 3D FFT search using 4 CPUs and 0 GPUs with N=18, Nalpha=64/64.
Calculating Wigner coefficients to N=18 ...
Done 10830 coupling coefficients to N=18 in 1.27 seconds.
*Error* Failed to create file: hex_wigner.asc.
[Permission denied]
Translation matrix K[18](31.00) done in 6.28 seconds.
*Error* Failed to open C:\Program Files (x86)\Hex 8.0.0\cache\hex_dh_31.dat.
** [Permission denied]
*Error* Failed to open C:\Program Files (x86)\Hex 8.0.0\cache\hex_dh_p20.dat.
*Error* Failed to open C:\Program Files (x86)\Hex 8.0.0\cache\hex_dh_31p20.dat.
Estart = 3317.85.
Done 3053223936 orientations in 313.42s (9741575/s).
Found 8212192/3053223936 within score threshold = 0.0 NOT including start guess.
Time spent culling 6*1600000 solutions = 10.02s.

Starting guess not found in top 1012192 solutions.
Emin = -436.53, Emax = -0.00
Re-sampling top 25000 orientations -> top 18360 retained.

Surviving rotational steps (N=25) Receptor: 68 (46Mb), Ligand: 752 (508Mb)
Applying 68+752 coefficient rotations on 4 CPUs for N=25.
Done 820 rotations in a total of 3.44s (239/s).
Starting 1D FFT refinement using 4 CPUs and 0 GPUs with N=25, Nalpha=64/64.
Calculating Wigner coefficients to N=25 ...
Done 38025 coupling coefficients to N=25 in 6.47 seconds.
*Error* Failed to create file: hex_wigner.asc.
[Permission denied]
Translation matrix J[25](31.00) done in 32.25 seconds.
*Error* Failed to open C:\Program Files (x86)\Hex 8.0.0\cache\hex_de_31.dat.
*Error* Failed to open C:\Program Files (x86)\Hex 8.0.0\cache\hex_de_p20.dat.
*Error* Failed to open C:\Program Files (x86)\Hex 8.0.0\cache\hex_de_31p20.dat.
Estart = -13206.90.
Done 1175040 orientations in 1089.03s (1079/s).
Found 112562/1175040 within score threshold = 0.0 NOT including start guess.
Solution buffer reached 112562/200000 = 56.3% occupancy with no culling.

Starting guess not found in top 112562 solutions.
Emin = -22205.68, Emax = -2977.23
Docking correlation summary by RMS deviation and steric clashes

-------------------------------------------------------------------------
Soln Etotal Eshape Eforce Eair RMS Bumps
---- --------- --------- --------- --------- ---------------- -----
Docked structures 6lu7 fix:AgNP in a total of 25 min, 57 sec.
------------------------------------------------------------------------------
Saving top 2000 orientations.
Docking done in a total of 25 min, 57 sec.

------------------------------------------------------------------------------
No AIRs enabled or defined. Skipping restraint checks.

Clustering found 10 clusters from 2000 docking solutions in 0.33 seconds.
---- ---- ------- ------- ------- ------- ------- --- -----

Clst Soln Models Etotal Eshape Eforce Eair Bmp RMS
---- ---- ------- ------- ------- ------- ------- --- -----
1 1 000:000-22205.7-22205.7 0.0 0.0 -1 -1.00
1 2 000:000-22198.7-22198.7 0.0 0.0 -1 -1.00
1 3 000:000-22166.9-22166.9 0.0 0.0 -1 -1.00
1 4 000:000-22130.2-22130.2 0.0 0.0 -1 -1.00
1 5 000:000-22124.4-22124.4 0.0 0.0 -1 -1.00
1 6 000:000-22087.8-22087.8 0.0 0.0 -1 -1.00
1 7 000:000-21934.8-21934.8 0.0 0.0 -1 -1.00
1 8 000:000-21885.5-21885.5 0.0 0.0 -1 -1.00
1 9 000:000-21882.0-21882.0 0.0 0.0 -1 -1.00
1 10 000:000-21867.8-21867.8 0.0 0.0 -1 -1.00
1 11 000:000-21864.3-21864.3 0.0 0.0 -1 -1.00
1 12 000:000-21860.5-21860.5 0.0 0.0 -1 -1.00
1 13 000:000-21854.9-21854.9 0.0 0.0 -1 -1.00
1 14 000:000-21842.4-21842.4 0.0 0.0 -1 -1.00
1 15 000:000-21830.8-21830.8 0.0 0.0 -1 -1.00
1 16 000:000-21827.9-21827.9 0.0 0.0 -1 -1.00
1 17 000:000-21826.8-21826.8 0.0 0.0 -1 -1.00
1 18 000:000-21822.9-21822.9 0.0 0.0 -1 -1.00
1 19 000:000-21821.4-21821.4 0.0 0.0 -1 -1.00
1 20 000:000-21820.9-21820.9 0.0 0.0 -1 -1.00
1 21 000:000-21818.7-21818.7 0.0 0.0 -1 -1.00
1 22 000:000-21818.2-21818.2 0.0 0.0 -1 -1.00
1 23 000:000-21814.7-21814.7 0.0 0.0 -1 -1.00
1 24 000:000-21809.5-21809.5 0.0 0.0 -1 -1.00
1 25 000:000-21807.1-21807.1 0.0 0.0 -1 -1.00
1 26 000:000-21800.0-21800.0 0.0 0.0 -1 -1.00
1 27 000:000-21798.8-21798.8 0.0 0.0 -1 -1.00
1 28 000:000-21798.7-21798.7 0.0 0.0 -1 -1.00
1 29 000:000-21797.3-21797.3 0.0 0.0 -1 -1.00
1 30 000:000-21795.7-21795.7 0.0 0.0 -1 -1.00
1 31 000:000-21792.4-21792.4 0.0 0.0 -1 -1.00
1 32 000:000-21792.3-21792.3 0.0 0.0 -1 -1.00
1 33 000:000-21791.9-21791.9 0.0 0.0 -1 -1.00
1 34 000:000-21791.5-21791.5 0.0 0.0 -1 -1.00
1 35 000:000-21790.4-21790.4 0.0 0.0 -1 -1.00
1 36 000:000-21789.5-21789.5 0.0 0.0 -1 -1.00
1 37 000:000-21789.1-21789.1 0.0 0.0 -1 -1.00
1 38 000:000-21788.7-21788.7 0.0 0.0 -1 -1.00
1 39 000:000-21786.8-21786.8 0.0 0.0 -1 -1.00
1 40 000:000-21786.1-21786.1 0.0 0.0 -1 -1.00
1 41 000:000-21784.3-21784.3 0.0 0.0 -1 -1.00
1 42 000:000-21783.6-21783.6 0.0 0.0 -1 -1.00
1 43 000:000-21783.0-21783.0 0.0 0.0 -1 -1.00
1 44 000:000-21782.0-21782.0 0.0 0.0 -1 -1.00
1 45 000:000-21782.0-21782.0 0.0 0.0 -1 -1.00
1 46 000:000-21780.9-21780.9 0.0 0.0 -1 -1.00
1 47 000:000-21778.6-21778.6 0.0 0.0 -1 -1.00
1 48 000:000-21778.1-21778.1 0.0 0.0 -1 -1.00
1 49 000:000-21777.0-21777.0 0.0 0.0 -1 -1.00
1 50 000:000-21776.6-21776.6 0.0 0.0 -1 -1.00
1 51 000:000-21774.9-21774.9 0.0 0.0 -1 -1.00
1 52 000:000-21774.6-21774.6 0.0 0.0 -1 -1.00
1 53 000:000-21772.2-21772.2 0.0 0.0 -1 -1.00
1 54 000:000-21770.2-21770.2 0.0 0.0 -1 -1.00
1 55 000:000-21769.8-21769.8 0.0 0.0 -1 -1.00
1 56 000:000-21769.5-21769.5 0.0 0.0 -1 -1.00
1 57 000:000-21768.5-21768.5 0.0 0.0 -1 -1.00
1 58 000:000-21767.8-21767.8 0.0 0.0 -1 -1.00
1 59 000:000-21767.4-21767.4 0.0 0.0 -1 -1.00
1 60 000:000-21767.3-21767.3 0.0 0.0 -1 -1.00
1 61 000:000-21766.1-21766.1 0.0 0.0 -1 -1.00
1 62 000:000-21765.8-21765.8 0.0 0.0 -1 -1.00
1 63 000:000-21765.6-21765.6 0.0 0.0 -1 -1.00
1 64 000:000-21761.6-21761.6 0.0 0.0 -1 -1.00
1 65 000:000-21761.5-21761.5 0.0 0.0 -1 -1.00
1 66 000:000-21761.1-21761.1 0.0 0.0 -1 -1.00
1 67 000:000-21761.0-21761.0 0.0 0.0 -1 -1.00
1 68 000:000-21760.8-21760.8 0.0 0.0 -1 -1.00
1 69 000:000-21760.2-21760.2 0.0 0.0 -1 -1.00
1 70 000:000-21759.5-21759.5 0.0 0.0 -1 -1.00
1 71 000:000-21758.5-21758.5 0.0 0.0 -1 -1.00
1 72 000:000-21758.3-21758.3 0.0 0.0 -1 -1.00
1 73 000:000-21756.2-21756.2 0.0 0.0 -1 -1.00
1 74 000:000-21756.1-21756.1 0.0 0.0 -1 -1.00
1 75 000:000-21755.5-21755.5 0.0 0.0 -1 -1.00
1 76 000:000-21755.3-21755.3 0.0 0.0 -1 -1.00
1 77 000:000-21754.8-21754.8 0.0 0.0 -1 -1.00
1 78 000:000-21754.3-21754.3 0.0 0.0 -1 -1.00
1 79 000:000-21754.2-21754.2 0.0 0.0 -1 -1.00
1 80 000:000-21754.0-21754.0 0.0 0.0 -1 -1.00
1 81 000:000-21753.9-21753.9 0.0 0.0 -1 -1.00
1 82 000:000-21750.8-21750.8 0.0 0.0 -1 -1.00
1 83 000:000-21749.7-21749.7 0.0 0.0 -1 -1.00
1 84 000:000-21748.8-21748.8 0.0 0.0 -1 -1.00
1 85 000:000-21748.6-21748.6 0.0 0.0 -1 -1.00
1 86 000:000-21747.9-21747.9 0.0 0.0 -1 -1.00
1 87 000:000-21747.6-21747.6 0.0 0.0 -1 -1.00
1 88 000:000-21747.5-21747.5 0.0 0.0 -1 -1.00
1 89 000:000-21747.5-21747.5 0.0 0.0 -1 -1.00
1 90 000:000-21746.3-21746.3 0.0 0.0 -1 -1.00
1 91 000:000-21745.6-21745.6 0.0 0.0 -1 -1.00
1 92 000:000-21742.4-21742.4 0.0 0.0 -1 -1.00
1 93 000:000-21742.3-21742.3 0.0 0.0 -1 -1.00
1 94 000:000-21742.1-21742.1 0.0 0.0 -1 -1.00
1 95 000:000-21741.7-21741.7 0.0 0.0 -1 -1.00
1 96 000:000-21740.3-21740.3 0.0 0.0 -1 -1.00
1 97 000:000-21739.7-21739.7 0.0 0.0 -1 -1.00
1 98 000:000-21738.9-21738.9 0.0 0.0 -1 -1.00
1 99 000:000-21738.5-21738.5 0.0 0.0 -1 -1.00
1 100 000:000-21738.5-21738.5 0.0 0.0 -1 -1.00
1 101 000:000-21738.3-21738.3 0.0 0.0 -1 -1.00
1 102 000:000-21738.1-21738.1 0.0 0.0 -1 -1.00
1 103 000:000-21738.1-21738.1 0.0 0.0 -1 -1.00
1 104 000:000-21737.9-21737.9 0.0 0.0 -1 -1.00
1 105 000:000-21736.7-21736.7 0.0 0.0 -1 -1.00
1 106 000:000-21735.4-21735.4 0.0 0.0 -1 -1.00
1 107 000:000-21734.5-21734.5 0.0 0.0 -1 -1.00
1 108 000:000-21734.5-21734.5 0.0 0.0 -1 -1.00
1 109 000:000-21734.5-21734.5 0.0 0.0 -1 -1.00
1 110 000:000-21731.3-21731.3 0.0 0.0 -1 -1.00
1 111 000:000-21730.9-21730.9 0.0 0.0 -1 -1.00
1 112 000:000-21730.0-21730.0 0.0 0.0 -1 -1.00
1 113 000:000-21727.5-21727.5 0.0 0.0 -1 -1.00
1 114 000:000-21727.2-21727.2 0.0 0.0 -1 -1.00
1 115 000:000-21726.6-21726.6 0.0 0.0 -1 -1.00
1 116 000:000-21726.2-21726.2 0.0 0.0 -1 -1.00
1 117 000:000-21726.2-21726.2 0.0 0.0 -1 -1.00
1 118 000:000-21725.8-21725.8 0.0 0.0 -1 -1.00
1 119 000:000-21725.3-21725.3 0.0 0.0 -1 -1.00
1 120 000:000-21724.3-21724.3 0.0 0.0 -1 -1.00
1 121 000:000-21723.7-21723.7 0.0 0.0 -1 -1.00
1 122 000:000-21723.1-21723.1 0.0 0.0 -1 -1.00
1 123 000:000-21722.8-21722.8 0.0 0.0 -1 -1.00
1 124 000:000-21721.6-21721.6 0.0 0.0 -1 -1.00
1 125 000:000-21719.2-21719.2 0.0 0.0 -1 -1.00
1 126 000:000-21718.0-21718.0 0.0 0.0 -1 -1.00
1 127 000:000-21717.8-21717.8 0.0 0.0 -1 -1.00
1 128 000:000-21717.7-21717.7 0.0 0.0 -1 -1.00
1 129 000:000-21716.6-21716.6 0.0 0.0 -1 -1.00
1 130 000:000-21715.1-21715.1 0.0 0.0 -1 -1.00
1 131 000:000-21714.4-21714.4 0.0 0.0 -1 -1.00
1 132 000:000-21713.3-21713.3 0.0 0.0 -1 -1.00
1 133 000:000-21712.9-21712.9 0.0 0.0 -1 -1.00
1 134 000:000-21712.1-21712.1 0.0 0.0 -1 -1.00
1 135 000:000-21711.4-21711.4 0.0 0.0 -1 -1.00
1 136 000:000-21711.1-21711.1 0.0 0.0 -1 -1.00
1 137 000:000-21710.6-21710.6 0.0 0.0 -1 -1.00
1 138 000:000-21710.4-21710.4 0.0 0.0 -1 -1.00
1 139 000:000-21710.1-21710.1 0.0 0.0 -1 -1.00
1 140 000:000-21709.9-21709.9 0.0 0.0 -1 -1.00
1 141 000:000-21708.6-21708.6 0.0 0.0 -1 -1.00
1 142 000:000-21707.6-21707.6 0.0 0.0 -1 -1.00
1 143 000:000-21705.8-21705.8 0.0 0.0 -1 -1.00
1 144 000:000-21705.7-21705.7 0.0 0.0 -1 -1.00
1 145 000:000-21705.7-21705.7 0.0 0.0 -1 -1.00
1 146 000:000-21705.4-21705.4 0.0 0.0 -1 -1.00
1 147 000:000-21705.0-21705.0 0.0 0.0 -1 -1.00
1 148 000:000-21704.9-21704.9 0.0 0.0 -1 -1.00
1 149 000:000-21703.3-21703.3 0.0 0.0 -1 -1.00
1 150 000:000-21700.4-21700.4 0.0 0.0 -1 -1.00
1 151 000:000-21700.0-21700.0 0.0 0.0 -1 -1.00
1 152 000:000-21697.4-21697.4 0.0 0.0 -1 -1.00
1 153 000:000-21697.4-21697.4 0.0 0.0 -1 -1.00
1 154 000:000-21696.2-21696.2 0.0 0.0 -1 -1.00
1 155 000:000-21696.0-21696.0 0.0 0.0 -1 -1.00
1 156 000:000-21694.8-21694.8 0.0 0.0 -1 -1.00
1 157 000:000-21694.5-21694.5 0.0 0.0 -1 -1.00
1 158 000:000-21694.4-21694.4 0.0 0.0 -1 -1.00
1 159 000:000-21694.1-21694.1 0.0 0.0 -1 -1.00
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1 182 000:000-21675.9-21675.9 0.0 0.0 -1 -1.00
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------------------------------------------------------------
1 1 000:000-22205.7-22205.7 0.0 0.0 -1 -1.00

Hasil Docking

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Hex 8.0.0 starting at Thu Jul 29 12:25:21 2021 on host LENOVO-GG.

Running HEX_STARTUP file: C:\Program Files (x86)\Hex 8.0.0\data\startup_v5.mac

Opened PDB file: C:\Users\alfia\OneDrive\Documents\6lu7 fix.pdb, ID = 6lu7 fix

Opened PDB file: C:\Users\alfia\OneDrive\Documents\AgNP.pdb, ID = AgNP

Contouring surface for molecule 6lu7 fix.

Contouring surface for molecule AgNP.

Sampling surface and interior volumes for molecule 6lu7 fix.

Calculating potential to N = 25 (5525 coefficients) using 4 Tasks ...

Docking receptor: 6lu7 fix and ligand: AgNP...

Receptor 6lu7 fix: Tag = 6lu7 fix

Setting up shape + DARS + electrostatic correlation.

Starting SPF search.

Total 6D space: Iterate[51,812,1] x FFT[64,24,48] = 3053223936.

Time spent culling 6*1600000 solutions = 10.02s.

Re-sampling top 25000 orientations -> top 18360 retained.

Solution buffer reached 112562/200000 = 56.3% occupancy with no culling.

Docking correlation summary by RMS deviation and steric clashes

Docked structures 6lu7 fix:AgNP in a total of 25 min, 57 sec.

Docking done in a total of 25 min, 57 sec.

No AIRs enabled or defined. Skipping restraint checks.

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