Structure of PDB 7ma9 Chain A Binding Site BS01

Receptor Information
>7ma9 Chain A (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 IDK2E
InChIInChI=1S/C30H40N2O9S/c1-3-20(4-2)16-32(42(35,36)22-10-11-26-27(15-22)40-19-39-26)17-25(33)24(14-21-8-6-5-7-9-21)31-30(34)41-28-18-38-29-23(28)12-13-37-29/h5-11,15,20,23-25,28-29,33H,3-4,12-14,16-19H2,1-2H3,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
InChIKeyZLBAIBYBEYCDIE-KTJDEMTHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(CC)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 3.370CCC(CC)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 3.370CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5OCOc5c4
OpenEye OEToolkits 1.7.0CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5
ACDLabs 12.01O=S(=O)(c2cc1OCOc1cc2)N(CC(CC)CC)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5
FormulaC30 H40 N2 O9 S
Name(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate
ChEMBL
DrugBank
ZINCZINC000098209068
PDB chain7ma9 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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PDB7ma9 HIV-1 Protease (I84V) in Complex with UMass9
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 G48 I50 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 G48 I50 V82
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:7ma9, PDBe:7ma9, PDBj:7ma9
PDBsum7ma9
PubMed
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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