Structure of PDB 7bx9 Chain A Binding Site BS01

Receptor Information

>7bx9 Chain A (length=168) Species: 1390 (Bacillus amyloliquefaciens)

MMSILVISGTPRKNGRTRIAASYIRDRFHTDFIDLSESELPLYNGEEEQN
ELPSVQALRRQVKKSAAVVLLSPEYHSGMSGALKNAIDFLSSDHWAYKPV
AIIAAAGGGKGGMNALANMRTVMRGVYANVIPKQLVLDPIHIDMERRTVS
EDMAVSLKDMIEELNMFT

Ligand information

• Ligand ID: FMN
• InChI: InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
• InChIKey: FVTCRASFADXXNN-SCRDCRAPSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)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](COP(=O)(O)O)O)O)O
  ACDLabs 12.01: N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
• Formula: C17 H21 N4 O9 P
• Name: FLAVIN MONONUCLEOTIDE;
  RIBOFLAVIN MONOPHOSPHATE
• ChEMBL: CHEMBL1201794
• DrugBank: DB03247
• ZINC: ZINC000003831425
• PDB chain: 7bx9 Chain A Residue 207

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7bx9 Purification, characterization, and crystal structure of YhdA-type azoreductase from Bacillus velezensis.
• Resolution: 1.38 Å
• Binding residue (original residue number in PDB): T9 R11 G14 R15 T16 P72 E73 Y74 H75 A104 A105 G106
• Binding residue (residue number reindexed from 1): T10 R12 G15 R16 T17 P73 E74 Y75 H76 A105 A106 G107
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:7bx9, PDBe:7bx9, PDBj:7bx9
• PDBsum: 7bx9
• PubMed: 33289153
• UniProt: B3VPZ9