Structure of PDB 7zqu Chain A Binding Site BS01

Receptor Information

>7zqu Chain A (length=117) Species: 398580 (Dinoroseobacter shibae DFL 12 = DSM 16493)

ADLRALLDEDEAEMSVVFSDPSQPDNPMIYVSDAFLVQTGYTLEEVLGRN
ARFLQGPDTNPHAVEAIRQGLKAETRFTIDILNYRKDGSAFVNRLRIRPI
YDPEGNLMFFAGAQNPV

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: 7zqu Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7zqu A fast recovering full-length LOV protein (DsLOV) from the marine phototrophic bacterium Dinoroseobacter shibae (Dark state) - C72A mutant
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): V38 S40 N71 A72 R73 L75 Q76 V85 R89 L92 N104 L116 G133 Q135
• Binding residue (residue number reindexed from 1): V17 S19 N50 A51 R52 L54 Q55 V64 R68 L71 N83 L95 G112 Q114
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding

External links

• PDB: RCSB:7zqu, PDBe:7zqu, PDBj:7zqu
• PDBsum: 7zqu
• UniProt: A8LP63