Structure of PDB 3lb3 Chain A Binding Site BS02

Receptor Information
>3lb3 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]
GFKQDIATIRGDLRTYAQDIFLAFLNKYPDERRYFKNYVGKSDQELKSMA
KFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSSLTTGNFEKL
FVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK
Ligand information
Ligand ID4CH
InChIInChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKeyWXNZTHHGJRFXKQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1O)Cl
CACTVS 3.341Oc1ccc(Cl)cc1
ACDLabs 10.04Clc1ccc(O)cc1
FormulaC6 H5 Cl O
Name4-chlorophenol
ChEMBLCHEMBL57053
DrugBankDB13154
ZINCZINC000000001885
PDB chain3lb3 Chain A Residue 191 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lb3 Internal binding of halogenated phenols in dehaloperoxidase-hemoglobin inhibits peroxidase function.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F21 F35 Y38 H55 T56 V59
Binding residue
(residue number reindexed from 1)		F21 F35 Y38 H55 T56 V59
Annotation score1
Binding affinityMOAD: Kd=1.78mM
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:3lb3, PDBe:3lb3, PDBj:3lb3
PDBsum3lb3
PubMed20816071
UniProtQ9NAV8

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