Structure of PDB 6ekz Chain A Binding Site BS04

Receptor Information
>6ekz 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 IDSNP
InChIInChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1
InChIKeyAQHHHDLHHXJYJD-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)NC[CH](O)COc1cccc2ccccc12
OpenEye OEToolkits 1.5.0CC(C)NC[C@@H](COc1cccc2c1cccc2)O
CACTVS 3.341CC(C)NC[C@H](O)COc1cccc2ccccc12
OpenEye OEToolkits 1.5.0CC(C)NCC(COc1cccc2c1cccc2)O
ACDLabs 10.04OC(CNC(C)C)COc2cccc1ccccc12
FormulaC16 H21 N O2
Name1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL;
S-PROPRANOLOL
ChEMBLCHEMBL452861
DrugBank
ZINCZINC000000056556
PDB chain6ekz Chain A Residue 414 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ekz Structural Insights into the Substrate Promiscuity of a Laboratory-Evolved Peroxygenase.
Resolution1.08 Å
Binding residue
(original residue number in PDB)		F76 F191 P277 M280
Binding residue
(residue number reindexed from 1)		F74 F189 P275 M278
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ekz, PDBe:6ekz, PDBj:6ekz
PDBsum6ekz
PubMed30376293
UniProtB9W4V6|APO1_CYCAE Aromatic peroxygenase (Gene Name=APO1)

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