Structure of PDB 6cke Chain A Binding Site BS02

Receptor Information
>6cke Chain A (length=137) Species: 129555 (Amphitrite ornata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFKQDIATLRGDLRTYAQDIFLAFLNKYPDEKRNFKNYVGKSDQELKSMA
KFGDHTEKVFNLMMEVADRATDCVPLASDASTLVQMKQHSGLTTGNFEKL
FVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK
Ligand information
Ligand ID3Z7
InChIInChI=1S/C7H7BrO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3
InChIKeyWHSIIJQOEGXWSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cc(ccc1O)Br
CACTVS 3.385COc1cc(Br)ccc1O
ACDLabs 12.01Brc1cc(OC)c(O)cc1
FormulaC7 H7 Br O2
Name4-bromo-2-methoxyphenol
ChEMBLCHEMBL3416131
DrugBank
ZINCZINC000000158195
PDB chain6cke Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cke Peroxidase versus Peroxygenase Activity: Substrate Substituent Effects as Modulators of Enzyme Function in the Multifunctional Catalytic Globin Dehaloperoxidase.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		F21 F24 F35 H55 V59
Binding residue
(residue number reindexed from 1)		F21 F24 F35 H55 V59
Annotation score1
Binding affinityMOAD: Kd=374uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0005344 oxygen carrier activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0015671 oxygen transport
GO:0098869 cellular oxidant detoxification

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Molecular Function
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Biological Process
External links
PDB RCSB:6cke, PDBe:6cke, PDBj:6cke
PDBsum6cke
PubMed29949340
UniProtQ9NAV7

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