Structure of PDB 6ch5 Chain A Binding Site BS02

Receptor Information
>6ch5 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 IDF0M
InChIInChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3
InChIKeyIZLVFLOBTPURLP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(ccc1O)N(=O)=O
CACTVS 3.385COc1cc(ccc1O)[N](=O)=O
ACDLabs 12.01COc1c(O)ccc(c1)N(=O)=O
FormulaC7 H7 N O4
Name2-methoxy-4-nitrophenol;
4-Nitroguaiacol
ChEMBL
DrugBank
ZINCZINC000036072255
PDB chain6ch5 Chain A Residue 208 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ch5 Peroxidase versus Peroxygenase Activity: Substrate Substituent Effects as Modulators of Enzyme Function in the Multifunctional Catalytic Globin Dehaloperoxidase.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		A17 F21 F35 H55 T56 V59 F60 L100
Binding residue
(residue number reindexed from 1)		A17 F21 F35 H55 T56 V59 F60 L100
Annotation score1
Binding affinityMOAD: Kd=1341uM
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:6ch5, PDBe:6ch5, PDBj:6ch5
PDBsum6ch5
PubMed29949340
UniProtQ9NAV7

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