Structure of PDB 6wle Chain E Binding Site BS01

Receptor Information

>6wle Chain E (length=130) Species: 3702 (Arabidopsis thaliana)

PVGNLLHTAPCAFVVTDAVEPDQPIIYVNTVFEMVTGYRAEEVLGRNCRF
LQCRGPFAKRRHPLVDSMVVSEIRKCIDEGIEFQGELLNFRKDGSPLMNR
LRLTPIYGDDDTITHIIGIQFFIETDIDLG

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: 6wle Chain E Residue 5302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6wle Steric and Electronic Interactions at Gln154 in ZEITLUPE Induce Reorganization of the LOV Domain Dimer Interface.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): T22 N53 C54 R55 L57 Q58 V76 I79 R80 I83 L93 N95 N105 L107 L109 I122 Q126
• Binding residue (residue number reindexed from 1): T16 N47 C48 R49 L51 Q52 V70 I73 R74 I77 L87 N89 N99 L101 L103 I116 Q120
• Annotation score: 4

External links

• PDB: RCSB:6wle, PDBe:6wle, PDBj:6wle
• PDBsum: 6wle
• PubMed: 33337855
• UniProt: Q94BT6|ADO1_ARATH Adagio protein 1 (Gene Name=ADO1)