Structure of PDB 1hvs Chain A Binding Site BS01

Receptor Information
>1hvs Chain A (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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPANIIGRNLLTQIGCTLNF
Ligand information
Ligand IDA77
InChIInChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40+/m0/s1
InChIKeyQPVWMQXBTCSLCB-BYAJYZPISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C)C)Cc4ccccc4)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4
CACTVS 3.341CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C
CACTVS 3.341CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4
FormulaC44 H58 N8 O6
NameN-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
ChEMBLCHEMBL73050
DrugBank
ZINCZINC000085548251
PDB chain1hvs Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hvs Structural basis of drug resistance for the V82A mutant of HIV-1 proteinase.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		R8 D25 G27 D29 G48 G49 I50 A82 I84
Binding residue
(residue number reindexed from 1)		R8 D25 G27 D29 G48 G49 I50 A82 I84
Annotation score1
Binding affinityMOAD: Ki=50pM
PDBbind-CN: -logKd/Ki=10.30,Ki=50pM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1hvs, PDBe:1hvs, PDBj:1hvs
PDBsum1hvs
PubMed7773792
UniProtP04587|POL_HV1B5 Gag-Pol polyprotein (Gene Name=gag-pol)

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