Structure of PDB 3vqa Chain A Binding Site BS03

Receptor Information
>3vqa Chain A (length=141) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACDWAGIKQEDGIPMNKELKKIIGQVR
DQAEHLKTAVQMAVFIHNHKRKGGIGGYSAGERIVDIIATD
Ligand information
Ligand IDMWP
InChIInChI=1S/C8H7NO2S/c9-7-2-1-6-3-4-12(10,11)8(6)5-7/h1-5H,9H2
InChIKeyKRUCRVZSHWOMHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S2(=O)c1cc(ccc1C=C2)N
OpenEye OEToolkits 1.7.6c1cc2c(cc1N)S(=O)(=O)C=C2
CACTVS 3.370Nc1ccc2C=C[S](=O)(=O)c2c1
FormulaC8 H7 N O2 S
Name1-benzothiophen-6-amine 1,1-dioxide;
6-amino-benzothiophene-1,1-dione
ChEMBL
DrugBank
ZINCZINC000000162015
PDB chain3vqa Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vqa Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R107 W108 P109 I204
Binding residue
(residue number reindexed from 1)		R52 W53 P54 I138
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
Biological Process
GO:0015074 DNA integration

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Molecular Function
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Biological Process
External links
PDB RCSB:3vqa, PDBe:3vqa, PDBj:3vqa
PDBsum3vqa
PubMed23139382
UniProtQ72498

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