Structure of PDB 5daw Chain A Binding Site BS02

Receptor Information

>5daw Chain A (length=288) Species: 227321 (Aspergillus nidulans FGSC A4)

KSQIPRLSAINDLHKIWPTVEEHGAAIIESFLSLDIVRRLNEEVDPFVKI
EPIPAAKTKDHPNHVLSTTTRLVNVLAPISKAYREDVLNSKVLHRICSDA
FHVYGDYWVLMGAVMELAPSNPAQPLHRDMRFSHPIVEYLKPDAPATSIN
FLVALSPFTAENGATHVILGSHKWQNLSNVSMDATVRALMNPGDALLITD
STIHCGGAETTGTETRRLLTITMGISQLTPLESNLAVPRPVIESLTPLAQ
RLLGWASQRSAAPRDIGLLTIRGNSIEKTMNLKAEQPL

Ligand information

• Ligand ID: 58K
• InChI: InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m0/s1
• InChIKey: KSQNKZMAMGACTL-HNNXBMFYSA-N
• SMILES:
  CACTVS 3.385: CN1[C@@H](Cc2ccccc2)C(=O)Nc3ccccc3C1=O
  OpenEye OEToolkits 1.9.2: CN1[C@H](C(=O)Nc2ccccc2C1=O)Cc3ccccc3
  CACTVS 3.385: CN1[CH](Cc2ccccc2)C(=O)Nc3ccccc3C1=O
  ACDLabs 12.01: C2(N(C(Cc1ccccc1)C(=O)Nc3c2cccc3)C)=O
  OpenEye OEToolkits 1.9.2: CN1C(C(=O)Nc2ccccc2C1=O)Cc3ccccc3
• Formula: C17 H16 N2 O2
• Name: cyclopeptin
• ZINC: ZINC000005967239
• PDB chain: 5daw Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5daw Structure of the Dioxygenase AsqJ: Mechanistic Insights into a One-Pot Multistep Quinolone Antibiotic Biosynthesis.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): V72 L79 M118 Q131 H134 D136 F139
• Binding residue (residue number reindexed from 1): V65 L72 M111 Q124 H127 D129 F132
• Annotation score: 5

Enzymatic activity

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

External links

• PDB: RCSB:5daw, PDBe:5daw, PDBj:5daw
• PDBsum: 5daw
• PubMed: 26553478
• UniProt: Q5AR53|ASQJ_EMENI Iron/alpha-ketoglutarate-dependent dioxygenase asqJ (Gene Name=asqJ)