Structure of PDB 8j68 Chain A Binding Site BS01

Receptor Information

>8j68 Chain A (length=129) Species: 105231 (Klebsormidium nitens)

RGSALSTFKHTFVVADATKDMAIMYASAGFYEMTQYGPEDVIGKNCKFLQ
GPGTDTEEVARIRRAIKNGESHCGRLLNYKKDGTPFWNLLTLAPIKNEQG
AVVKFIGMQVEVTQFTEGELEKAMRPNGL

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: 8j68 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8j68 Crystal structure of LOV1 domain of phototropin from klebsormidium nitens
• Resolution: 1.845 Å
• Binding residue (original residue number in PDB): A28 N58 C59 K60 Q63 R76 I79 L89 N91 N101 L103 L105 F118 G120 Q122
• Binding residue (residue number reindexed from 1): A15 N45 C46 K47 Q50 R63 I66 L76 N78 N88 L90 L92 F105 G107 Q109
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.11.1: non-specific serine/threonine protein kinase.

External links

• PDB: RCSB:8j68, PDBe:8j68, PDBj:8j68
• PDBsum: 8j68
• UniProt: A0A1Y1HNG4