Structure of PDB 1bu5 Chain A Binding Site BS01

Receptor Information

>1bu5 Chain A (length=147) Species: 881 (Nitratidesulfovibrio vulgaris)

PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFD
LVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGDSSYEYF
CGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI

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: 1bu5 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1bu5 X-ray crystal structure of the Desulfovibrio vulgaris (Hildenborough) apoflavodoxin-riboflavin complex.
• Resolution: 1.83 Å
• Binding residue (original residue number in PDB): N14 T59 W60 G94 D95 Y98 Y100 F101 C102
• Binding residue (residue number reindexed from 1): N13 T58 W59 G93 D94 Y97 Y99 F100 C101
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0009055 electron transfer activity
• GO:0010181 FMN binding

External links

• PDB: RCSB:1bu5, PDBe:1bu5, PDBj:1bu5
• PDBsum: 1bu5
• PubMed: 9874201
• UniProt: P00323|FLAV_NITV2 Flavodoxin (Gene Name=DVU_2680)