Structure of PDB 7xiu Chain A Binding Site BS03

Receptor Information
>7xiu Chain A (length=146) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTT
NQKTELQAIYLALQDSGLEVNIVTDSQYALGIITQWIHNWKKRGWKTPVK
NVDLVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKV
Ligand information
Ligand IDE81
InChIInChI=1S/C12H9NO5S/c14-7-8-1-3-9(4-2-8)18-12(15)10-5-6-11(19-10)13(16)17/h1-6,14H,7H2
InChIKeyOFKWTDNFZOSQNL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCc1ccc(OC(=O)c2sc(cc2)[N+]([O-])=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CO)OC(=O)c2ccc(s2)[N+](=O)[O-]
FormulaC12 H9 N O5 S
Name[4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain7xiu Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xiu Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		D23 A25 A26 N54 E58 D78 D139 S143 R147
Binding residue
(residue number reindexed from 1)		D20 A22 A23 N51 E55 D75 D136 S140 R144
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:0003676 nucleic acid binding
GO:0004523 RNA-DNA hybrid ribonuclease activity

View graph for
Molecular Function
External links
PDB RCSB:7xiu, PDBe:7xiu, PDBj:7xiu
PDBsum7xiu
PubMed36184946
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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