Structure of PDB 8dog Chain B Binding Site BS02

Receptor Information
>8dog Chain B (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 IDH48
InChIInChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3
InChIKeyHCNHNBLSNVSJTJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)O)c2ccc(cc2)O
CACTVS 3.385CC(c1ccc(O)cc1)c2ccc(O)cc2
FormulaC14 H14 O2
Name4-[1-(4-hydroxyphenyl)ethyl]phenol
ChEMBLCHEMBL2392656
DrugBank
ZINCZINC000000057029
PDB chain8dog Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dog Oxidation of bisphenol A (BPA) and related compounds by the multifunctional catalytic globin dehaloperoxidase.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		A17 F21 F35 Y38 H55 T56 V59 F60 L100
Binding residue
(residue number reindexed from 1)		A17 F21 F35 Y38 H55 T56 V59 F60 L100
Annotation score1
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:8dog, PDBe:8dog, PDBj:8dog
PDBsum8dog
PubMed36272837
UniProtQ9NAV7

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