Structure of PDB 3stv Chain A Binding Site BS01

Receptor Information

>3stv Chain A (length=258)

FVKKHFVLVHTAFHGAWCWYKIVALMRSSGHNVTALDLGASGINPKQALQ
IPNFSDYLSPLMEFMASLPANEKIILVGHALGGLAISKAMETFPEKISVA
VFLSGLMPGPNIDATTVCTKAGSAVLGQLDNCVTYENGPTNPPTTLIAGP
KFLATNVYHLSPIEDLALATALVRPLYLYLAEDISKEVVLSSKRYGSVKR
VFIVATENDALKKEFLKLMIEKNPPDEVKEIEGSDHVTMMSKPQQLFTTL
LSIANKYK

Ligand information

• Ligand ID: 3HO
• InChI: InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
• InChIKey: NDPLAKGOSZHTPH-ZETCQYMHSA-N
• SMILES:
  CACTVS 3.341: CCCCC[C@H](O)CC(O)=O
  ACDLabs 10.04: O=C(O)CC(O)CCCCC
  OpenEye OEToolkits 1.5.0: CCCCCC(CC(=O)O)O
  CACTVS 3.341: CCCCC[CH](O)CC(O)=O
  OpenEye OEToolkits 1.5.0: CCCCC[C@@H](CC(=O)O)O
• Formula: C8 H16 O3
• Name: (3S)-3-hydroxyoctanoic acid
• ZINC: ZINC000002019242
• PDB chain: 3stv Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3stv Emergent Decarboxylase Activity and Attenuation of alpha/beta-Hydrolase Activity during the Evolution of Methylketone Biosynthesis in Tomato.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): T18 G129 H243
• Binding residue (residue number reindexed from 1): T11 G122 H236
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T18 A87 L88 N215 H243 V244
• Catalytic site (residue number reindexed from 1): T11 A80 L81 N208 H236 V237

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

External links

• PDB: RCSB:3stv, PDBe:3stv, PDBj:3stv
• PDBsum: 3stv
• PubMed: 22523203
• UniProt: E0YCS2