Structure of PDB 7olr Chain A Binding Site BS02

Receptor Information

>7olr Chain A (length=287) Species: 227321 (Aspergillus nidulans FGSC A4)

SQIPRLSAINDLHKIWPTVEEHGAAIIESFLSLDIVRRLNEEVDPFVKIE
PIPAAKTKDHPNHVLSTTTRLVNVLAPISKAYREDVLNSKVLHRICSDAF
HVYGDYWVLMGAVMELAPSNPAQPLHRDMRFSHPIVEYLKPDAPATSINF
LVALSPFTAENGATHVILGSHKWQNLSNVSMDATVRALMNPGDALLITDS
TIHCGGAETTGTETRRLLTITMGISQLTPLESNLAVPRPVIESLTPLAQR
LLGWASQRSAAPRDIGLLTIRGNSIEKTMNLKAEQPL

Ligand information

• Ligand ID: 58J
• InChI: InChI=1S/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-11H,1-2H3,(H,19,21)/b16-11-
• InChIKey: MWFWGXGLRBDFOQ-WJDWOHSUSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CN1C(=Cc2ccc(cc2)OC)C(=O)Nc3ccccc3C1=O
  CACTVS 3.385: COc1ccc(cc1)/C=C/2N(C)C(=O)c3ccccc3NC/2=O
  ACDLabs 12.01: C2(N(/C(=C\c1ccc(cc1)OC)C(=O)Nc3c2cccc3)C)=O
  CACTVS 3.385: COc1ccc(cc1)C=C2N(C)C(=O)c3ccccc3NC2=O
  OpenEye OEToolkits 1.9.2: CN1/C(=C\c2ccc(cc2)OC)/C(=O)Nc3ccccc3C1=O
• Formula: C18 H16 N2 O3
• Name: 4-Methoxydehydrocyclopeptin
• ZINC: ZINC000263620768
• PDB chain: 7olr Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7olr Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): V72 L73 M118 P132 H134 T227
• Binding residue (residue number reindexed from 1): V64 L65 M110 P124 H126 T219
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 1.14.11.81: (-)-cyclopenine synthase.

External links

• PDB: RCSB:7olr, PDBe:7olr, PDBj:7olr
• PDBsum: 7olr
• PubMed: 35980821
• UniProt: Q5AR53|ASQJ_EMENI Iron/alpha-ketoglutarate-dependent dioxygenase asqJ (Gene Name=asqJ)