Structure of PDB 1npw Chain A Binding Site BS01

Receptor Information
>1npw 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
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDLGZ
InChIInChI=1S/C36H39N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,21,26,29-32,38,40H,15-20,22H2,(H2,37,42)(H,39,43)/t26-,29+,30+,31-,32-,36+/m1/s1
InChIKeyLIIUTXFOEDWJEK-HQJNJJHVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]([C@H](C[C@]2(C(=O)C(=CN2)[C@H]3c4ccccc4C[C@H]3OC(=O)N)Cc5ccccc5)O)NC(=O)OC6CCOC6
CACTVS 3.341NC(=O)O[CH]1Cc2ccccc2[CH]1C3=CN[C](C[CH](O)[CH](Cc4ccccc4)NC(=O)O[CH]5CCOC5)(Cc6ccccc6)C3=O
CACTVS 3.341NC(=O)O[C@@H]1Cc2ccccc2[C@@H]1C3=CN[C@](C[C@H](O)[C@H](Cc4ccccc4)NC(=O)O[C@@H]5CCOC5)(Cc6ccccc6)C3=O
ACDLabs 10.04O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CC3(C(=O)C(=CN3)C5c4ccccc4CC5OC(=O)N)Cc6ccccc6
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(CC2(C(=O)C(=CN2)C3c4ccccc4CC3OC(=O)N)Cc5ccccc5)O)NC(=O)OC6CCOC6
FormulaC36 H39 N3 O7
NameCARBAMIC ACID 1-{5-BENZYL-5-[2-HYDROXY-4-PHENYL-3-(TETRAHYDRO-FURAN- 3-YLOXYCARBONYLAMINO)-BUTYL]-4-OXO-4,5-DIHYDRO-1H-PYRROL-3-YL}- INDAN-2-YL ESTER;
LGZ479 INHIBITOR
ChEMBL
DrugBank
ZINCZINC000103548459
PDB chain1npw Chain A Residue 479 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1npw Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 V32 G48 G49 I50 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 V32 G48 G49 I50 V82
Annotation score1
Binding affinityMOAD: ic50=2nM
PDBbind-CN: -logKd/Ki=8.70,IC50=2.0nM
Enzymatic activity
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
View graph for
Biological Process
External links
PDB RCSB:1npw, PDBe:1npw, PDBj:1npw
PDBsum1npw
PubMed12723947
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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