Structure of PDB 1hwr Chain A Binding Site BS01

Receptor Information
>1hwr 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]
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand ID216
InChIInChI=1S/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22-,23+,24+/m1/s1
InChIKeyIWJSQELMWLOYSO-LWSSLDFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=CCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC=C)Cc2ccccc2)O)O)Cc3ccccc3
OpenEye OEToolkits 1.5.0C=CCN1C(C(C(C(N(C1=O)CC=C)Cc2ccccc2)O)O)Cc3ccccc3
CACTVS 3.341O[CH]1[CH](O)[CH](Cc2ccccc2)N(CC=C)C(=O)N(CC=C)[CH]1Cc3ccccc3
CACTVS 3.341O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC=C)C(=O)N(CC=C)[C@@H]1Cc3ccccc3
ACDLabs 10.04O=C1N(C(C(O)C(O)C(N1C/C=C)Cc2ccccc2)Cc3ccccc3)C\C=C
FormulaC25 H30 N2 O3
Name[4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE;
XK216
ChEMBLCHEMBL284314
DrugBankDB06910
ZINCZINC000003786324
PDB chain1hwr Chain B Residue 216 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hwr Molecular recognition of cyclic urea HIV-1 protease inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 I50 P81 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 I50 P81 V82
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.33,Ki=4.70nM
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:1hwr, PDBe:1hwr, PDBj:1hwr
PDBsum1hwr
PubMed9575185
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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