Structure of PDB 3a3b Chain A Binding Site BS01

Receptor Information
>3a3b Chain A (length=175) Species: 318456 (Photobacterium kishitanii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFKGIVQGAGIIKKISKNDDTQRHGITFPKDILESVEKGTVMLVNGCSLT
VVRISGDVVYFDIDQAINTTTFRELEVGNKVNLEVRPEFGSLGKGALTGN
IKGVATVDNITEEERLKVYIKIPKDLEDHIGINGVSHSIEEISDDIIFIN
YPKNLSITTNLGTLEKGSDVNVETL
Ligand information
Ligand IDRBF
InChIInChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
InChIKeyAUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO)c2cc1C
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)CO
FormulaC17 H20 N4 O6
NameRIBOFLAVIN;
RIBOFLAVINE;
VITAMIN B2
ChEMBLCHEMBL1534
DrugBankDB00140
ZINCZINC000002036848
PDB chain3a3b Chain A Residue 191 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a3b Crystal structures of the lumazine protein from Photobacterium kishitanii in complexes with the authentic chromophore, 6,7-dimethyl-8-(1'-D-ribityl) lumazine and its analogues, riboflavin and FMN, at high resolution
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V41 C47 S48 L49 T50 D62 I63 D64 Q65 A66 T69 I102
Binding residue
(residue number reindexed from 1)		V41 C47 S48 L49 T50 D62 I63 D64 Q65 A66 T69 I101
Annotation score4
Enzymatic activity
Enzyme Commision number 2.5.1.9: riboflavin synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004746 riboflavin synthase activity
GO:0016740 transferase activity
Biological Process
GO:0009231 riboflavin biosynthetic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3a3b, PDBe:3a3b, PDBj:3a3b
PDBsum3a3b
PubMed19854891
UniProtC4TPG1

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