Structure of PDB 7xj5 Chain A Binding Site BS01

Receptor Information
>7xj5 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 IDECW
InChIInChI=1S/C18H19BrN2O6/c1-18(2,3)20(10-12-7-5-4-6-8-12)15(22)11-26-17(23)14-9-13(19)16(27-14)21(24)25/h4-9H,10-11H2,1-3H3
InChIKeyZLXQPKWHPMMLFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2cc(c(o2)[N+](=O)[O-])Br
CACTVS 3.385CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2oc(c(Br)c2)[N+]([O-])=O
FormulaC18 H19 Br N2 O6
Name[2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain7xj5 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7xj5 Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		E58 D78 A128 H129 K130 D139
Binding residue
(residue number reindexed from 1)		E55 D75 A125 H126 K127 D136
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:7xj5, PDBe:7xj5, PDBj:7xj5
PDBsum7xj5
PubMed36184946
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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