Structure of PDB 5aec Chain A Binding Site BS01

Receptor Information
>5aec Chain A (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
RYFLGIGAGAYPQASYMHGIRNAGQSEETKNLNDMVRESLFIMEKIWKRE
PFFHEGKYWDAGYPEELEEQHKLADFSPWGGKAPEIAVTGFSYNSPSMRL
AGERNFKPVSIFSGLDALKRHWEVYSEAAIEAGHTPDRSRHAVSHTVFCA
DTDKEAKRLVMEGPIGYCFERYLIPIWRRFGMMDGYAKDAGIDPVDADLE
FLVDNVFLVGSPDTVTEKINALFEATGGWGTLQVEAHDYYDDPAPWFQSL
ELISKEVAPKILLP
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 A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		Y112 F203 F292
Binding residue
(residue number reindexed from 1)		Y111 F191 F280
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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