Structure of PDB 7le2 Chain A Binding Site BS01

Receptor Information
>7le2 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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDK20
InChIInChI=1S/C29H38N2O9S/c1-3-19(2)15-31(41(34,35)21-9-10-25-26(14-21)39-18-38-25)16-24(32)23(13-20-7-5-4-6-8-20)30-29(33)40-27-17-37-28-22(27)11-12-36-28/h4-10,14,19,22-24,27-28,32H,3,11-13,15-18H2,1-2H3,(H,30,33)/t19-,22-,23-,24+,27-,28+/m0/s1
InChIKeyQQGKYOUYWIXTAU-VGOMVBHOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5
CACTVS 3.370CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5OCOc5c4
CACTVS 3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5OCOc5c4
ACDLabs 12.01O=S(=O)(c2cc1OCOc1cc2)N(CC(C)CC)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5
OpenEye OEToolkits 1.7.0CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5
FormulaC29 H38 N2 O9 S
Name(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate
ChEMBL
DrugBank
ZINCZINC000098209065
PDB chain7le2 Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7le2 HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
Resolution1.971 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 I50
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7le2, PDBe:7le2, PDBj:7le2
PDBsum7le2
PubMed
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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