Structure of PDB 4dfg Chain A Binding Site BS01

Receptor Information
>4dfg Chain A (length=99) Species: 11686 (Human immunodeficiency virus type 1 (BRU ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand ID0JV
InChIInChI=1S/C31H43N3O9S/c1-20(2)17-34(44(38,39)24-12-10-22(40-3)11-13-24)18-28(35)26(14-21-8-6-5-7-9-21)32-31(37)43-23-15-25-27(33-30(36)41-4)19-42-29(25)16-23/h5-13,20,23,25-29,35H,14-19H2,1-4H3,(H,32,37)(H,33,36)/t23-,25-,26+,27-,28-,29-/m1/s1
InChIKeyXXQYXAWGNBWMGJ-YZGPKJBYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COC(=O)N[CH]1CO[CH]2C[CH](C[CH]12)OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC3CC2C(OCC2NC(=O)OC)C3)Cc4ccccc4
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OCC3NC(=O)OC)O)S(=O)(=O)c4ccc(cc4)OC
OpenEye OEToolkits 1.7.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC[C@H]3NC(=O)OC)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.370COC(=O)N[C@@H]1CO[C@@H]2C[C@@H](C[C@H]12)OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4
FormulaC31 H43 N3 O9 S
Namemethyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate
ChEMBLCHEMBL1958482
DrugBank
ZINCZINC000073296949
PDB chain4dfg Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dfg Substituent effects on P2-cyclopentyltetrahydrofuranyl urethanes: Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors.
Resolution1.23 Å
Binding residue
(original residue number in PDB)		R8 D25 A28 D30 V82
Binding residue
(residue number reindexed from 1)		R8 D25 A28 D30 V82
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=11.74,Ki=1.8pM
Enzymatic activity
Catalytic site (original residue number in PDB) D25 T26 G27
Catalytic site (residue number reindexed from 1) D25 T26 G27
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:4dfg, PDBe:4dfg, PDBj:4dfg
PDBsum4dfg
PubMed22364812
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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