Structure of PDB 5w4z Chain B Binding Site BS01

Receptor Information

>5w4z Chain B (length=447) Species: 881616 (Herbiconiux)

KQLRFGLFENAQTNDSGTATWRHPDNQRHLFDTLDYWRNIAQICEDAGLD
FVFLADAWGWADVNGERPDICDVEGLDLPRLDPAIVAAALIASTTKLGLV
MTGSTLLEQPYSFARRMASLDHLSKGRIGWNVVTTGTAETASAAFGVPMV
AHDDRYDMADDFMELVYKLWEGAWEPDALERDKQGRYADPAKVHRIDHEG
PYFRSNGYGNTSYSPQGTPVLFQAGSSERGRQFGGRHGECIFLGGAPIPK
LAEQVRAIRAEAVAEGRAADSIKLMAAFSCVIAPTHEEAVQKYQEVLDSQ
TPEVAVASYAWFTGLDLSSYDPSTPMSELHTELSQTQVARFAGLTVGDVL
ADWHAHGVRTKPVVGTPEEVADAIVELAEGADLDGFLLTPVIQPGSTIDF
IEHVLPILRERGVAASGYDAPTLRERLLGTETPVLREDHPGAGYRAQ

Ligand information

• Ligand ID: 9WY
• 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(23)14(12(24)6-22)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+/m1/s1
• InChIKey: XTUPYSORVVXTTQ-AOUZGSJDSA-N
• SMILES:
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O[P](O)(O)=O)[CH](O)CO)c2cc1C
  OpenEye OEToolkits 2.0.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC([C@@H]([C@@H](CO)O)OP(=O)(O)O)O
  OpenEye OEToolkits 2.0.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)OP(=O)(O)O)O
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O[P](O)(O)=O)[C@H](O)CO)c2cc1C
  ACDLabs 12.01: C1=3C(=Nc2c(N1CC(C(C(CO)O)OP(O)(O)=O)O)cc(c(C)c2)C)C(=O)NC(N=3)=O
• Formula: C17 H21 N4 O9 P
• Name: 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-3-O-phosphono-D-ribitol
• PDB chain: 5w4z Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5w4z Cannibalism Among the Flavins: a Novel C-N Bond Cleavage in Riboflavin Catabolism Mediated by Flavin-Generated Superoxide Radical
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): A61 D62 V139 T140 T141 G142 H158 R161 Y162 A230 G231 S233 F248 T342
• Binding residue (residue number reindexed from 1): A55 D56 V133 T134 T135 G136 H152 R155 Y156 A224 G225 S227 F242 T336
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004497 monooxygenase activity
• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen

External links

• PDB: RCSB:5w4z, PDBe:5w4z, PDBj:5w4z
• PDBsum: 5w4z
• UniProt: A0A3B6UEK8