Structure of PDB 6onr Chain A Binding Site BS02

Receptor Information
>6onr 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 IDN0D
InChIInChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
InChIKeyKUFFULVDNCHOFZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(O)c(C)c1
ACDLabs 12.01Cc1cc(C)ccc1O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C)O
FormulaC8 H10 O
Name2,4-dimethylphenol
ChEMBLCHEMBL29878
DrugBank
ZINCZINC000001672873
PDB chain6onr 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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PDB6onr The multifunctional globin dehaloperoxidase strikes again: Simultaneous peroxidase and peroxygenase mechanisms in the oxidation of EPA pollutants.
Resolution1.35 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=309uM
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:6onr, PDBe:6onr, PDBj:6onr
PDBsum6onr
PubMed31445024
UniProtQ9NAV7

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