Structure of PDB 5ono Chain A Binding Site BS02

Receptor Information
>5ono Chain A (length=138) Species: 1401 (Paenibacillus lautus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIVKHLEEIVDTKDDIDTTTWNSRRLLLTKDGMGFSLNDTLIKAGTETLI
WYKNHVEAVYCIEGEGEIEVVGGETYPITPGMMYALDGHEKHYLRARSQM
RMVCVFNPPLTGAEVHDEEGTYPLLAPITDNWSHPQFE
Ligand information
Ligand ID4CS
InChIInChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
InChIKeyWQXNXVUDBPYKBA-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=N[C@@H](CCN1)C(=O)O
CACTVS 3.341CC1=N[C@@H](CCN1)C(O)=O
OpenEye OEToolkits 1.5.0CC1=NC(CCN1)C(=O)O
CACTVS 3.341CC1=N[CH](CCN1)C(O)=O
ACDLabs 10.04O=C(O)C1N=C(NCC1)C
FormulaC6 H10 N2 O2
Name(4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID;
ECTOINE
ChEMBLCHEMBL1230264
DrugBank
ZINCZINC000001612568
PDB chain5ono Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ono Illuminating the catalytic core of ectoine synthase through structural and biochemical analysis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W21 N38 T40 Y52 E57 C104 F106
Binding residue
(residue number reindexed from 1)		W21 N38 T40 Y52 E57 C104 F106
Annotation score5
Enzymatic activity
Enzyme Commision number 4.2.1.108: ectoine synthase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0033990 ectoine synthase activity
GO:0046872 metal ion binding
Biological Process
GO:0019491 ectoine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ono, PDBe:5ono, PDBj:5ono
PDBsum5ono
PubMed30674920
UniProtA0A1R1AV52

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