Structure of PDB 4kmv Chain A Binding Site BS03

Receptor Information
>4kmv 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
KFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSSLTTGNFEKF
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 chain4kmv Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kmv Complexes of dual-function hemoglobin/dehaloperoxidase with substrate 2,4,6-trichlorophenol are inhibitory and indicate binding of halophenol to compound I.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		I20 F21 F24 H55 T56 V59 F100
Binding residue
(residue number reindexed from 1)		I20 F21 F24 H55 T56 V59 F100
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:4kmv, PDBe:4kmv, PDBj:4kmv
PDBsum4kmv
PubMed23952341
UniProtQ9NAV8

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