Structure of PDB 4phv Chain B Binding Site BS01

Receptor Information
>4phv Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDVAC
InChIInChI=1S/C39H42N2O5/c42-31(21-29(19-25-11-3-1-4-12-25)38(45)40-36-32-17-9-7-15-27(32)23-34(36)43)22-30(20-26-13-5-2-6-14-26)39(46)41-37-33-18-10-8-16-28(33)24-35(37)44/h1-18,29-31,34-37,42-44H,19-24H2,(H,40,45)(H,41,46)/t29-,30-,34-,35-,36+,37+/m1/s1
InChIKeyNNOFYWJFSHHUJW-NDYAMACHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CC(C(=O)NC5c4ccccc4CC5O)Cc6ccccc6
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)C(=O)NC5c6ccccc6CC5O
CACTVS 3.341O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C[C@@H](Cc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](CC(C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O
CACTVS 3.341O[CH](C[CH](Cc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccccc23)C[CH](Cc4ccccc4)C(=O)N[CH]5[CH](O)Cc6ccccc56
FormulaC39 H42 N2 O5
NameN,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4-HYDROXY-1,7-HEPTANDIAMIDE
ChEMBLCHEMBL109952
DrugBank
ZINCZINC000003915219
PDB chain4phv Chain B Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4phv Conserved Folding in Retroviral Proteases: Crystal Structure of a Synthetic HIV-1 Protease
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 V32 I47 G48 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 V32 I47 G48 V82
Annotation score1
Binding affinityMOAD: ic50=0.67nM
PDBbind-CN: -logKd/Ki=9.17,IC50=0.67nM
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:4phv, PDBe:4phv, PDBj:4phv
PDBsum4phv
PubMed
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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