Structure of PDB 6ekw Chain A Binding Site BS03

Receptor Information
>6ekw Chain A (length=325) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNG
VATPAQIINAVQEGFNFDNQAAIFATYAAHLVDGNLITDLLSIGRKTRLT
GPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYS
NRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPAN
LFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVVQAHP
MQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRK
ALNTNLDFLFQGVAAGCTQVFPYGR
Ligand information
Ligand IDNPY
InChIInChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
InChIKeyUFWIBTONFRDIAS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04c12ccccc1cccc2
CACTVS 3.341
OpenEye OEToolkits 1.5.0		c1ccc2ccccc2c1
FormulaC10 H8
NameNAPHTHALENE
ChEMBLCHEMBL16293
DrugBank
ZINCZINC000000967522
PDB chain6ekw Chain A Residue 1009 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ekw Structural Insights into the Substrate Promiscuity of a Laboratory-Evolved Peroxygenase.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		F69 A77 F121 T192 E196 F199
Binding residue
(residue number reindexed from 1)		F67 A75 F119 T190 E194 F197
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.2.1: unspecific peroxygenase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0042744 hydrogen peroxide catabolic process
GO:0098869 cellular oxidant detoxification

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Molecular Function
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Biological Process
External links
PDB RCSB:6ekw, PDBe:6ekw, PDBj:6ekw
PDBsum6ekw
PubMed30376293
UniProtB9W4V6|APO1_CYCAE Aromatic peroxygenase (Gene Name=APO1)

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