Structure of PDB 7ma4 Chain B Binding Site BS01

Receptor Information
>7ma4 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 IDK2A
InChIInChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
InChIKeyALWBGUNCNDFMFE-QKULBLGOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)CO
ACDLabs 12.01O=S(=O)(c1ccc(cc1)CO)N(CC(C)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
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)c4ccc(cc4)CO
CACTVS 3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(CO)cc4
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)c4ccc(CO)cc4
FormulaC29 H40 N2 O8 S
Name(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate
ChEMBLCHEMBL4532385
DrugBank
ZINCZINC000098209066
PDB chain7ma4 Chain A Residue 102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ma4 HIV-1 Protease (I84V) in Complex with UMass3
Resolution1.989 Å
Binding residue
(original residue number in PDB)		D25 A28 D30 I47 I50
Binding residue
(residue number reindexed from 1)		D25 A28 D30 I47 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:7ma4, PDBe:7ma4, PDBj:7ma4
PDBsum7ma4
PubMed
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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