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Structure of PDB 6cre Chain A Binding Site BS02

Receptor Information
>6cre 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 IDF9G
InChIInChI=1S/C7H7BrO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,1H3
InChIKeyOLSJHVZRUFFIPL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1O)Br
CACTVS 3.385COc1ccc(Br)cc1O
ACDLabs 12.01c1(c(ccc(c1)Br)OC)O
FormulaC7 H7 Br O2
Name5-bromo-2-methoxyphenol
ChEMBL
DrugBank
ZINCZINC000002568133
PDB chain6cre 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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PDB6cre Peroxidase versus Peroxygenase Activity: Substrate Substituent Effects as Modulators of Enzyme Function in the Multifunctional Catalytic Globin Dehaloperoxidase.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		A17 F21 F24 F35 H55 T56 V59 F60 L100
Binding residue
(residue number reindexed from 1)		A17 F21 F24 F35 H55 T56 V59 F60 L100
Annotation score1
Binding affinityMOAD: Kd=1745uM
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

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