Structure of PDB 4h6b Chain B Binding Site BS01

Receptor Information

>4h6b Chain B (length=180) Species: 3218 (Physcomitrium patens)

HVQELFVYEINERDRGSPVFLPFGGKKQPGTDAHVNSLGDLVPFSNKIYD
GSLKTRLGITAGLCTLISHSDQKNGDRYEALYSFYFGDYGHISVQGPYIT
YEDSYLAITGGSGIFAGCYGQAKLHQIIFPFKLFYTFYLQGIKKLPEALC
APCVPPSPSVAPADEAKQCLPNHVAPNFTK

Ligand information

• Ligand ID: 10X
• InChI: InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8-/t16-,17-/m0/s1
• InChIKey: BKKGUKSHPCTUGE-WXDGQRKDSA-N
• SMILES:
  CACTVS 3.370: CCC=CC[CH]1O[CH]1CC=CCCCCCCCC(O)=O
  ACDLabs 12.01: O=C(O)CCCCCCC/C=C\CC1OC1C\C=C/CC
  OpenEye OEToolkits 1.7.6: CCC=CCC1C(O1)CC=CCCCCCCCC(=O)O
  OpenEye OEToolkits 1.7.6: CC/C=C\C[C@H]1[C@@H](O1)C/C=C\CCCCCCCC(=O)O
  CACTVS 3.370: CC\C=C/C[C@@H]1O[C@H]1C\C=C/CCCCCCCC(O)=O
• Formula: C18 H30 O3
• Name: (9Z)-11-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
• ZINC: ZINC000034961763
• PDB chain: 4h6b Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4h6b Crystal Structures of Physcomitrella patens AOC1 and AOC2: Insights into the Enzyme Mechanism and Differences in Substrate Specificity.
• Resolution: 1.35 Å
• Binding residue (original residue number in PDB): E18 P27 F29 V51 F53 N55 C73 Y87 Y91 Y107
• Binding residue (residue number reindexed from 1): E9 P18 F20 V42 F44 N46 C64 Y78 Y82 Y98
• Annotation score: 3

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

Cellular Component

• GO:0009507 chloroplast

External links

• PDB: RCSB:4h6b, PDBe:4h6b, PDBj:4h6b
• PDBsum: 4h6b
• PubMed: 22987885
• UniProt: Q8GS38