Structure of PDB 1pkv Chain A Binding Site BS02

Receptor Information

>1pkv Chain A (length=87) Species: 562 (Escherichia coli)

MFTGIVQGTAKLVSIDEKPNFRTHVVELPDHMLDGLETGASVAHNGCCLT
VTEINGNHVSFDLMKETLRITNLGDLKVGDWVNVERA

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: 1pkv Chain B Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1pkv The structure of the N-terminal domain of riboflavin synthase in complex with riboflavin at 2.6A resolution.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): G4 I5 V6
• Binding residue (residue number reindexed from 1): G4 I5 V6
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): F2 S41 C48 T50 M64
• Catalytic site (residue number reindexed from 1): F2 S41 C48 T50 M64
• Enzyme Commision number: 2.5.1.9: riboflavin synthase.

External links

• PDB: RCSB:1pkv, PDBe:1pkv, PDBj:1pkv
• PDBsum: 1pkv
• PubMed: 12927541
• UniProt: P0AFU8|RISA_ECOLI Riboflavin synthase (Gene Name=ribC)