Structure of PDB 7ma5 Chain B Binding Site BS01

Receptor Information
>7ma5 Chain B (length=99) Species: 11686 (Human immunodeficiency virus type 1 (BRU ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF
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 chain7ma5 Chain A Residue 104 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ma5 HIV-1 Protease (I84V) in Complex with UMass4
Resolution1.977 Å
Binding residue
(original residue number in PDB)		D25 A28 D30
Binding residue
(residue number reindexed from 1)		D25 A28 D30
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:7ma5, PDBe:7ma5, PDBj:7ma5
PDBsum7ma5
PubMed
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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