Structure of PDB 6onk Chain A Binding Site BS02

Receptor Information
>6onk 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 IDMZG
InChIInChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
InChIKeyRHPUJHQBPORFGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(Cl)ccc1O
ACDLabs 12.01c1cc(cc(C)c1O)Cl
OpenEye OEToolkits 2.0.7Cc1cc(ccc1O)Cl
FormulaC7 H7 Cl O
Name4-chloro-2-methylphenol
ChEMBLCHEMBL194121
DrugBank
ZINCZINC000000404328
PDB chain6onk 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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PDB6onk The multifunctional globin dehaloperoxidase strikes again: Simultaneous peroxidase and peroxygenase mechanisms in the oxidation of EPA pollutants.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F21 F35 H55 T56 V59
Binding residue
(residue number reindexed from 1)		F21 F35 H55 T56 V59
Annotation score1
Binding affinityMOAD: Kd=130uM
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:6onk, PDBe:6onk, PDBj:6onk
PDBsum6onk
PubMed31445024
UniProtQ9NAV7

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