Structure of PDB 3a3g Chain A Binding Site BS01

Receptor Information
>3a3g Chain A (length=180) Species: 318456 (Photobacterium kishitanii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFKGIVQGAGIIKKISKNDDTQRHGITFPKDILESVEKGTVMLVNGCSLT
VVRISGDVVYFDIDQAINTTTFRELEVGNKVNLEVRPEFGSLLGKGALTG
NIKGVATVDNITEEEDRLKVYIKIPKDLLSEDHIGINGVSHSIEEISDDI
IFINYPKNLSITTNLGTLEKGSDVNVETLN
Ligand information
Ligand IDDLZ
InChIInChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1
InChIKeySXDXRJZUAJBNFL-XKSSXDPKSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2N=C1N(C(=C(N=C1C(=O)N2)C)C)CC(O)C(O)C(O)CO
OpenEye OEToolkits 1.5.0CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C
CACTVS 3.341CC1=C(C)N(C[CH](O)[CH](O)[CH](O)CO)C2=NC(=O)NC(=O)C2=N1
OpenEye OEToolkits 1.5.0CC1=C(N(C2=NC(=O)NC(=O)C2=N1)CC(C(C(CO)O)O)O)C
CACTVS 3.341CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1
FormulaC13 H18 N4 O6
Name1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol;
6,7-dimethyl-8-(1'-D-ribityl) lumazine
ChEMBL
DrugBank
ZINCZINC000004096380
PDB chain3a3g Chain A Residue 191 [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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PDB3a3g 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)		C47 S48 L49 T50 D62 I63 D64 Q65 A66 T69 G100 N101 I102
Binding residue
(residue number reindexed from 1)		C47 S48 L49 T50 D62 I63 D64 Q65 A66 T69 G100 N101 I102
Annotation score3
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3a3g, PDBe:3a3g, PDBj:3a3g
PDBsum3a3g
PubMed19854891
UniProtC4TPG1

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