Structure of PDB 1hbv Chain B Binding Site BS01

Receptor Information
>1hbv 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDGAN
InChIInChI=1S/C32H51N5O5/c1-19(2)27(31(40)36-28(20(3)4)32(41)42-8)35-30(39)23(7)37-15-14-26(22(6)34-29(38)21(5)33)17-25(18-37)16-24-12-10-9-11-13-24/h9-13,17,19-23,25,27-28H,14-16,18,33H2,1-8H3,(H,34,38)(H,35,39)(H,36,40)/t21-,22-,23-,25+,27-,28-/m0/s1
InChIKeyAAROLUGLGDXGEZ-CFILSVQKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC(=C[C@H](C1)Cc2ccccc2)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C(C)N1CCC(=CC(C1)Cc2ccccc2)C(C)NC(=O)C(C)N
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](C)[N@@]1CCC(=C[C@H](C1)Cc2ccccc2)[C@H](C)NC(=O)[C@H](C)N
CACTVS 3.341COC(=O)[CH](NC(=O)[CH](NC(=O)[CH](C)N1CCC(=C[CH](C1)Cc2ccccc2)[CH](C)NC(=O)[CH](C)N)C(C)C)C(C)C
ACDLabs 10.04O=C(OC)C(NC(=O)C(NC(=O)C(N1CCC(=CC(C1)Cc2ccccc2)C(NC(=O)C(N)C)C)C)C(C)C)C(C)C
FormulaC32 H51 N5 O5
Name2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO-1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER
ChEMBLCHEMBL506279
DrugBank
ZINCZINC000003942377
PDB chain1hbv Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hbv A check on rational drug design: crystal structure of a complex of human immunodeficiency virus type 1 protease with a novel gamma-turn mimetic inhibitor.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D25 G27 D29 G48 G49 I50 V82 I84
Binding residue
(residue number reindexed from 1)		D25 G27 D29 G48 G49 I50 V82 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.37,Ki=430nM
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:1hbv, PDBe:1hbv, PDBj:1hbv
PDBsum1hbv
PubMed7650677
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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