Structure of PDB 1rxe Chain A Binding Site BS01

Receptor Information
>1rxe Chain A (length=131) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDKKTIYFISTGNSARSQMAEGWGKEILGEGWNVYSAGIETHGVNPKAIE
AMKEVDIDISNHTSDLIDNDILKQSDLVVTLSSDADNNCPILPPNVKKEH
WGFDDPAGKEWSEFQRVRDEIKLAIEKFKLR
Ligand information
Ligand IDMNB
InChIInChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)
InChIKeyGANZODCWZFAEGN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=[N+]([O-])c1c(cc(S)cc1)C(=O)O
CACTVS 3.341OC(=O)c1cc(S)ccc1[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1S)C(=O)O)[N+](=O)[O-]
FormulaC7 H5 N O4 S
Name5-MERCAPTO-2-NITRO-BENZOIC ACID
ChEMBL
DrugBankDB02763
ZINCZINC000002046780
PDB chain1rxe Chain A Residue 151 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rxe The structure of a triple mutant of pI258 arsenate reductase from Staphylococcus aureus and its 5-thio-2-nitrobenzoic acid adduct.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I39 I67 A85 N88 C89 P90
Binding residue
(residue number reindexed from 1)		I39 I67 A85 N88 C89 P90
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S10 T11 G12 N13 S14 A15 R16 S17 S36 T63 D65 S82 C89 D105
Catalytic site (residue number reindexed from 1) S10 T11 G12 N13 S14 A15 R16 S17 S36 T63 D65 S82 C89 D105
Enzyme Commision number 1.20.4.4: arsenate reductase (thioredoxin).
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
GO:0016491 oxidoreductase activity
GO:0030612 arsenate reductase (thioredoxin) activity
GO:0046872 metal ion binding
Biological Process
GO:0046685 response to arsenic-containing substance
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rxe, PDBe:1rxe, PDBj:1rxe
PDBsum1rxe
PubMed15159594
UniProtP0A006|ARSC_STAAU Arsenate reductase (Gene Name=arsC)

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