Structure of PDB 1hpo Chain B Binding Site BS01

Receptor Information
>1hpo 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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDUNI
InChIInChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
InChIKeyVCYQENLVFRTJIC-VWLOTQADSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C#N)[C@H](C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O
CACTVS 3.341OC1=C([CH](C2CC2)c3cccc(N[S](=O)(=O)c4ccc(cc4)C#N)c3)C(=O)OC5=C1CCCCCC5
CACTVS 3.341OC1=C([C@@H](C2CC2)c3cccc(N[S](=O)(=O)c4ccc(cc4)C#N)c3)C(=O)OC5=C1CCCCCC5
ACDLabs 10.04N#Cc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(C3=C(O)C4=C(OC3=O)CCCCCC4)C5CC5
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C#N)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O
FormulaC28 H28 N2 O5 S
Name4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL BENZENSULFONAMIDE
ChEMBL
DrugBank
ZINCZINC000003873405
PDB chain1hpo 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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PDB1hpo Structure-based design of nonpeptidic HIV protease inhibitors: the sulfonamide-substituted cyclooctylpyramones.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 G49 I50
Annotation score1
Binding affinityMOAD: Ki=0.6nM
PDBbind-CN: -logKd/Ki=9.22,Ki=0.6nM
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:1hpo, PDBe:1hpo, PDBj:1hpo
PDBsum1hpo
PubMed9089336
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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