Structure of PDB 6kd9 Chain F Binding Site BS02

Receptor Information

>6kd9 Chain F (length=287) Species: 227321 (Aspergillus nidulans FGSC A4)

SQIPRLSAINDLHKIWPTVEEHGAAIIESFLSLDIVRRLNEEVDPFVKIE
PIPAAKTKDHPNHVLSTTTRLVNVLAPISKAYREDVLNSKVLHRICSDAF
HVYGDYWVLMGAVMELAPSNPAQPLHRDMRFSHPIVEYLKPDAPATSINF
LVALSPFTAENGATHVILGSHKWQNLSNVSMDATVRALMNPGDALLITDS
TIHCGGAETTGTETRRLLTITMGISQLTPLESNLAVPRPVIESLTPLAQR
LLGWASQRSAAPRDIGLLTIRGNSIEKTMNLKAEQPL

Ligand information

• Ligand ID: CV3
• InChI: InChI=1S/C18H13F3N2O2/c1-23-15(10-11-6-8-12(9-7-11)18(19,20)21)16(24)22-14-5-3-2-4-13(14)17(23)25/h2-10H,1H3,(H,22,24)/b15-10-
• InChIKey: NVEJUUHKRHQWHW-GDNBJRDFSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CN1/C(=C\c2ccc(cc2)C(F)(F)F)/C(=O)Nc3ccccc3C1=O
  OpenEye OEToolkits 2.0.7: CN1C(=Cc2ccc(cc2)C(F)(F)F)C(=O)Nc3ccccc3C1=O
  CACTVS 3.385: CN1C(=O)c2ccccc2NC(=O)\C1=C\c3ccc(cc3)C(F)(F)F
  CACTVS 3.385: CN1C(=O)c2ccccc2NC(=O)C1=Cc3ccc(cc3)C(F)(F)F
• Formula: C18 H13 F3 N2 O2
• Name: (3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione
• PDB chain: 6kd9 Chain F Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6kd9 Binding pose 1 of 2-CF3 bound AsqJ complex
• Resolution: 2.44 Å
• Binding residue (original residue number in PDB): V72 L79 M118 Q131 P132 H134 M137 F139
• Binding residue (residue number reindexed from 1): V64 L71 M110 Q123 P124 H126 M129 F131
• Annotation score: 3

Enzymatic activity

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

External links

• PDB: RCSB:6kd9, PDBe:6kd9, PDBj:6kd9
• PDBsum: 6kd9
• UniProt: Q5AR53|ASQJ_EMENI Iron/alpha-ketoglutarate-dependent dioxygenase asqJ (Gene Name=asqJ)