Structure of PDB 4kmw Chain B Binding Site BS02

Receptor Information
>4kmw 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]
GFKQDIATIRGDLRTYAQDIFLAFLNKYPDERRNFKNYVGKSDQELKSMA
KFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSSLTTGNFEKL
FVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK
Ligand information
Ligand IDT6C
InChIInChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
InChIKeyLINPIYWFGCPVIE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(cc(c(c1Cl)O)Cl)Cl
CACTVS 3.370Oc1c(Cl)cc(Cl)cc1Cl
ACDLabs 12.01Clc1cc(Cl)cc(Cl)c1O
FormulaC6 H3 Cl3 O
Name2,4,6-trichlorophenol
ChEMBLCHEMBL309917
DrugBank
ZINCZINC000000391974
PDB chain4kmw 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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PDB4kmw Complexes of dual-function hemoglobin/dehaloperoxidase with substrate 2,4,6-trichlorophenol are inhibitory and indicate binding of halophenol to compound I.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		F21 F35 Y38 F52 H55
Binding residue
(residue number reindexed from 1)		F21 F35 Y38 F52 H55
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:4kmw, PDBe:4kmw, PDBj:4kmw
PDBsum4kmw
PubMed23952341
UniProtQ9NAV8

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