Structure of PDB 5a13 Chain B Binding Site BS02

Receptor Information
>5a13 Chain B (length=245) Species: 31872 (Magnetospirillum sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APMMADRAKLLTTPGVFGNFSTYKVRADYMKLPAAERKAAAAEAQMVIDK
HKDKVIVDTYLTRGLGAGSDYLLRVHSTDMAATQAFLVDWRATKLGMYSD
VTENLVGITKALNYISKDKSPDLNAGLSSATYSDSAPRYVIVIPVKKDAA
WWNMSDEQRLKEIEVHTQPTLQYLVNVKRKLYHSTGLADADFITYFETAD
LAAFNNLLIALAKVPENTHHVRWGNPTVLGTIQSADVLVKTLSGM
Ligand information
Ligand IDSCN
InChIInChI=1S/CHNS/c2-1-3/h3H/p-1
InChIKeyZMZDMBWJUHKJPS-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(#N)[S-]
ACDLabs 10.04
CACTVS 3.341		[S-]C#N
FormulaC N S
NameTHIOCYANATE ION
ChEMBL
DrugBank
ZINC
PDB chain5a13 Chain B Residue 251 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a13 Ligand Binding to Chlorite Dismutase from Magnetospirillum Sp.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		R183 K184 L185 T198 F200
Binding residue
(residue number reindexed from 1)		R179 K180 L181 T194 F196
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.11.49: chlorite O2-lyase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0050587 chlorite O2-lyase activity

View graph for
Molecular Function
External links
PDB RCSB:5a13, PDBe:5a13, PDBj:5a13
PDBsum5a13
PubMed26287794
UniProtA0A0M3KL47

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