Structure of PDB 6ies Chain A Binding Site BS01

Receptor Information
>6ies Chain A (length=151) Species: 4679 (Allium cepa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKWSGKVHALLPNTKPEQAWTLLKDFINLHKVMPSLSVCELVEGEANVVG
CVRYVKGIMHPIEEEFWAKEKLVALDNKNMSYSYIFTECFTGYEDYTATM
QIVEGPEHKGSRFDWSFQCKYIEGMTESAFTEILQHWATEIGQKIEEVCS
A
Ligand information
Ligand ID9A7
InChIInChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2+
InChIKeyWCASXYBKJHWFMY-NSCUHMNNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC=CCO
CACTVS 3.385C\C=C\CO
ACDLabs 12.01OC[C@H]=[C@H]C
OpenEye OEToolkits 2.0.6C/C=C/CO
FormulaC4 H8 O
Name(2E)-but-2-en-1-ol
ChEMBLCHEMBL118459
DrugBank
ZINCZINC000001758744
PDB chain6ies Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ies Dissecting the Stereocontrolled Conversion of Short-Lived Sulfenic Acid by Lachrymatory Factor Synthase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F84 E88 Y102 Y114 W133
Binding residue
(residue number reindexed from 1)		F66 E70 Y84 Y96 W115
Annotation score1
Enzymatic activity
Enzyme Commision number 5.3.99.12: lachrymatory-factor synthase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
Cellular Component
GO:0005773 vacuole

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Molecular Function
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Cellular Component
External links
PDB RCSB:6ies, PDBe:6ies, PDBj:6ies
PDBsum6ies
PubMed
UniProtP59082|LFS_ALLCE Lachrymatory-factor synthase (Gene Name=LFS)

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