Structure of PDB 5aec Chain B Binding Site BS01

Receptor Information
>5aec Chain B (length=364) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMETGLIFHPYMRPGRSARQTFDWGIKSAVQADSVGIDSMMISEHASQIW
ENIPNPELLIAAAALQTKNIKFAPMAHLLPHQHPAKLATMIGWLSQILEG
RYFLGIGAGAYPQASYMHGIRNAGQTKNLNDMVRESLFIMEKIWKREPFF
HEGKYWDAGYPEELEDEQHKLADFSPWGGKAPEIAVTGFSYNSPSMRLAG
ERNFKPVSIFSGLDALKRHWEVYSEAAIEAGHTPDRSRHAVSHTVFCADT
DKEAKRLVMEGPIGYCFERYLIPIWRRFGMMDGYAKDAGIDPVDADLEFL
VDNVFLVGSPDTVTEKINALFEATGGWGTLQVEAHDYYDDPAPWFQSLEL
ISKEVAPKILLPKR
Ligand information
Ligand IDPIN
InChIInChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)
InChIKeyIHPYMWDTONKSCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1
OpenEye OEToolkits 1.5.0C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O
CACTVS 3.341O[S](=O)(=O)CCN1CCN(CC1)CC[S](O)(=O)=O
FormulaC8 H18 N2 O6 S2
NamePIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID);
PIPES;
1,4-PIPERAZINEDIETHANESULFONIC ACID
ChEMBL
DrugBank
ZINCZINC000019364835
PDB chain5aec Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5aec The Oxygenating Constituent of 3,6-Diketocamphane Monooxygenase from the Cam Plasmid of Pseudomonas Putida: The First Crystal Structure of a Type II Baeyer-Villiger Monooxygenase.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		A111 Y112 F203 I223 F292
Binding residue
(residue number reindexed from 1)		A110 Y111 F189 I209 F278
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.14.155: 3,6-diketocamphane 1,2-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5aec, PDBe:5aec, PDBj:5aec
PDBsum5aec
PubMed26527149
UniProtD7UER1|36DKM_PSEPU 3,6-diketocamphane 1,6-monooxygenase (Gene Name=camE36)

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