Structure of PDB 4cq6 Chain C Binding Site BS01

Receptor Information

>4cq6 Chain C (length=174) Species: 3702 (Arabidopsis thaliana)

KVQELSVYEINELDRHSPKILKNAFSLMFGLGDLVPFTNKLYTGDLKKRV
GITAGLCVVIEHVPEKKGERFEATYSFYFGDYGHLSVQGPYLTYEDSFLA
ITGGAGIFEGAYGQVKLQQLVYPTKLFYTFYLKGLANDLPLELTGTPVPP
SKDIEPAPEAKALEPSGVISNYTN

Ligand information

• Ligand ID: T25
• InChI: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1
• InChIKey: CCPPLLJZDQAOHD-BEBBCNLGSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)CCCCCCC/C=C\CC1OC1CCCCC
  CACTVS 3.341: CCCCC[C@@H]1O[C@@H]1C\C=C/CCCCCCCC(O)=O
  CACTVS 3.341: CCCCC[CH]1O[CH]1CC=CCCCCCCCC(O)=O
  OpenEye OEToolkits 1.5.0: CCCCCC1C(O1)CC=CCCCCCCCC(=O)O
  OpenEye OEToolkits 1.5.0: CCCCC[C@H]1[C@H](O1)C\C=C/CCCCCCCC(=O)O
• Formula: C18 H32 O3
• Name: (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid;
  12R,13S-epoxy-9(Z)-octadecenoic acid
• ZINC: ZINC000004097549
• PDB chain: 4cq6 Chain C Residue 1189

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cq6 The Ligand-Bound Structures of the Aoc2 from A. Thaliana and the Implications for the Catalytic Mechanism
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): E23 F51 N53 Y89 Y105
• Binding residue (residue number reindexed from 1): E9 F37 N39 Y75 Y91
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 5.3.99.6: allene-oxide cyclase.

Gene Ontology

Molecular Function

• GO:0016853 isomerase activity
• GO:0046423 allene-oxide cyclase activity

Biological Process

• GO:0009695 jasmonic acid biosynthetic process

External links

• PDB: RCSB:4cq6, PDBe:4cq6, PDBj:4cq6
• PDBsum: 4cq6
• UniProt: Q9LS02|AOC2_ARATH Allene oxide cyclase 2, chloroplastic (Gene Name=AOC2)