Structure of PDB 4d7l Chain A Binding Site BS01

Receptor Information
>4d7l Chain A (length=213) Species: 257309 (Corynebacterium diphtheriae NCTC 13129) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APRLVEEKDALKGGPHPVLPNPQPHAVLGTLRGQPGTETIYIGIGCYWGA
EKLFWETPGVVYTSVGFAGGITPNPTYRETCTGRTNHTEIVEVVYDPTQV
TFDELVVKAMEAHDPTQGYRQGNDTGTQYRSAIYTAGPNAEQQAQRAREI
VEHYAPKLAAAGLGRITTEILPLASTPAGEYYMAEDEHQQYLHKNPLGYC
PHHSTGVACGIPE
Ligand information
Ligand IDCAC
InChIInChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1
InChIKeyOGGXGZAMXPVRFZ-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[As](=O)(C)[O-]
CACTVS 3.370C[As](C)([O-])=O
ACDLabs 12.01[O-][As](=O)(C)C
FormulaC2 H6 As O2
NameCACODYLATE ION;
dimethylarsinate
ChEMBL
DrugBank
ZINC
PDB chain4d7l Chain A Residue 1220 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d7l Corynebacterium Diphtheriae Methionine Sulfoxide Reductase a Exploits a Unique Mycothiol Redox Relay Mechanism.
Resolution1.895 Å
Binding residue
(original residue number in PDB)		C52 Y53 W54 Y83 E95 Y135 P207
Binding residue
(residue number reindexed from 1)		C46 Y47 W48 Y77 E89 Y129 P201
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C52 Y83 E95 D130 Y135 C206 C215
Catalytic site (residue number reindexed from 1) C46 Y77 E89 D124 Y129 C200 C209
Enzyme Commision number 1.8.4.11: peptide-methionine (S)-S-oxide reductase.
Gene Ontology
Molecular Function
GO:0008113 peptide-methionine (S)-S-oxide reductase activity
GO:0016491 oxidoreductase activity
GO:0033744 L-methionine:thioredoxin-disulfide S-oxidoreductase activity
GO:0036456 L-methionine-(S)-S-oxide reductase activity
Biological Process
GO:0034599 cellular response to oxidative stress
GO:0036211 protein modification process
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:4d7l, PDBe:4d7l, PDBj:4d7l
PDBsum4d7l
PubMed25752606
UniProtQ6NEL2|MSRA_CORDI Peptide methionine sulfoxide reductase MsrA (Gene Name=msrA)

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