Structure of PDB 5umx Chain A Binding Site BS01

Receptor Information

>5umx Chain A (length=121) Species: 1703937 (Streptomyces sp. CB03234)

SHMAISHVQLFSVPVSDQEKAKDFYVETVGFDLLADQPGVHGRWLQVAPK
GADTSLVLVDWFPTMPPGSLRGLLLRTDDVDADCARLQERGVAVDGPKNT
PWGRQAMFSDPDGNVIGLNQP

Ligand information

• Ligand ID: RBF
• InChI: InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
• InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
• SMILES:
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO)c2cc1C
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
  ACDLabs 12.01: N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)CO
• Formula: C17 H20 N4 O6
• Name: RIBOFLAVIN;
  RIBOFLAVINE;
  VITAMIN B2
• ChEMBL: CHEMBL1534
• DrugBank: DB00140
• ZINC: ZINC000002036848
• PDB chain: 5umx Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5umx Resistance to Enediyne Antitumor Antibiotics by Sequestration.
• Resolution: 1.59 Å
• Binding residue (original residue number in PDB): Q35 W42
• Binding residue (residue number reindexed from 1): Q37 W44
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=5.96,Kd=1.1uM

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity

External links

• PDB: RCSB:5umx, PDBe:5umx, PDBj:5umx
• PDBsum: 5umx
• PubMed: 29937405
• UniProt: A0A125SA29