Structure of PDB 1jf8 Chain A Binding Site BS01

Receptor Information
>1jf8 Chain A (length=130) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKKTIYFISTGNSARSQMAEGWGKEILGEGWNVYSAGIETHGVNPKAIEA
MKEVDIDISNHTSDLIDNDILKQSDLVVTLCSDADNNCPILPPNVKKEHW
GFDDPAGKEWSEFQRVRDEIKLAIEKFKLR
Ligand information
Ligand IDBCT
InChIInChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1
InChIKeyBVKZGUZCCUSVTD-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(=O)(O)[O-]
CACTVS 3.341OC([O-])=O
ACDLabs 10.04[O-]C(=O)O
FormulaC H O3
NameBICARBONATE ION
ChEMBL
DrugBank
ZINC
PDB chain1jf8 Chain A Residue 132 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jf8 Arsenate reductase from S. aureus plasmid pI258 is a phosphatase drafted for redox duty.
Resolution1.12 Å
Binding residue
(original residue number in PDB)		S10 A15 R16
Binding residue
(residue number reindexed from 1)		S9 A14 R15
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S10 T11 G12 N13 S14 A15 R16 S17 S36 T63 D65 C82 C89 D105
Catalytic site (residue number reindexed from 1) S9 T10 G11 N12 S13 A14 R15 S16 S35 T62 D64 C81 C88 D104
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:1jf8, PDBe:1jf8, PDBj:1jf8
PDBsum1jf8
PubMed11573087
UniProtP0A006|ARSC_STAAU Arsenate reductase (Gene Name=arsC)

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