Structure of PDB 3stw Chain B Binding Site BS01

Receptor Information
>3stw Chain B (length=259) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFVKKHFVLVHTAFHGAWCWYKIVALMRSSGHNVTALDLGASGINPKQAL
QIPNFSDYLSPLMEFMASLPANEKIILVGHALGGLAISKAMETFPEKISV
AVFLSGLMPGPNIDATTVCTKAGSAVLGQLDNCVTYENGPTNPPTTLIAG
PKFLATNVYHLSPIEDLALATALVRPLYLYLAEDISKEVVLSSKRYGSVK
RVFIVATENDALKKEFLKLMIEKNPPDEVKEIEGSDHVTMMSKPQQLFTT
LLSIANKYK
Ligand information
Ligand ID2TD
InChIInChI=1S/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3H,1,4-12H2,2H3
InChIKeyUYCZPLKICNDOCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(=O)CCCCCCCCCC=C
ACDLabs 10.04O=C(CCCCCCCCC\C=C)C
FormulaC13 H24 O
Nametridec-12-en-2-one
ChEMBL
DrugBank
ZINC
PDB chain3stw Chain B Residue 266 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3stw Emergent Decarboxylase Activity and Attenuation of alpha/beta-Hydrolase Activity during the Evolution of Methylketone Biosynthesis in Tomato.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		T18 H243
Binding residue
(residue number reindexed from 1)		T12 H237
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T18 A87 L88 N215 H243 V244
Catalytic site (residue number reindexed from 1) T12 A81 L82 N209 H237 V238
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0080030 methyl indole-3-acetate esterase activity
GO:0080031 methyl salicylate esterase activity
GO:0080032 methyl jasmonate esterase activity
Biological Process
GO:0009694 jasmonic acid metabolic process
GO:0009696 salicylic acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3stw, PDBe:3stw, PDBj:3stw
PDBsum3stw
PubMed22523203
UniProtE0YCS2

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