Structure of PDB 5a8a Chain A Binding Site BS01

Receptor Information
>5a8a Chain A (length=155) Species: 1697 (Corynebacterium ammoniagenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRHFYVTGPVVRGAGRGGKELGFPTANQYFHDTVALPADGVYAGWLTILP
TEAPVSGNMEPEVAYAAAISVGTNPTFGDEQRSVESFVLDRDADLYGHDV
KVEFVDHVRAMEKFDSVEQLLEVMAKDVQKTRTLLAQDVQAHKMAPETYF
LQAES
Ligand information
Ligand IDFMN
InChIInChI=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
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain5a8a Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5a8a Structural Insights Into the Synthesis of Fmn in Prokaryotic Organisms.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G196 A197 R199 G200 T208 N210 V224 S253 N257 P258 T259 F260 E268 R292 M294 E295 L303 M307
Binding residue
(residue number reindexed from 1)		G13 A14 R16 G17 T25 N27 V41 S70 N74 P75 T76 F77 E85 R109 M111 E112 L120 M124
Annotation score2
Enzymatic activity
Enzyme Commision number 2.7.1.26: riboflavin kinase.
2.7.7.2: FAD synthase.
Gene Ontology
Molecular Function
GO:0008531 riboflavin kinase activity
Biological Process
GO:0009231 riboflavin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5a8a, PDBe:5a8a, PDBj:5a8a
PDBsum5a8a
PubMed26627660
UniProtQ59263|RIBF_CORAM Bifunctional riboflavin kinase/FMN adenylyltransferase (Gene Name=ribF)

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