Structure of PDB 2c9b Chain A Binding Site BS02

Receptor Information
>2c9b Chain A (length=147) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DASGVRLAIVASSWHGKICDALLDGARKVAAGCGLDDPTVVRVLGAIEIP
VVAQELARNHDAVVALGVVIRGQTPHFDYVCDAVTQGLTRVSLDSSTPIA
NGVLTTNTEEQALDRAGLPTSAEDKGAQATVAALATALTLRELRAHS
Ligand information
Ligand IDPUG
InChIInChI=1S/C10H14N4O7/c15-2-4(17)6(18)3(16)1-14-7-5(11-10(14)21)8(19)13-9(20)12-7/h3-4,6,15-18H,1-2H2,(H,11,21)(H2,12,13,19,20)/t3-,4-,6+/m1/s1
InChIKeyXIBHHWBJHOTHGZ-KODRXGBYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(C(C(CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC1=O
ACDLabs 10.04O=C1C2=C(NC(=O)N1)N(C(=O)N2)CC(O)C(O)C(O)CO
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=O)NC2=C1NC(=O)NC2=O
OpenEye OEToolkits 1.5.0C([C@H]([C@@H]([C@@H](CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC1=O
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)NC2=C1NC(=O)NC2=O
FormulaC10 H14 N4 O7
Name3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL)
ChEMBLCHEMBL1235497
DrugBank
ZINCZINC000058650741
PDB chain2c9b Chain E Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2c9b Structural and Thermodynamic Insights Into the Binding Mode of Five Novel Inhibitors of Lumazine Synthase from Mycobacterium Tuberculosis.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		A113 N114 K138
Binding residue
(residue number reindexed from 1)		A100 N101 K125
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=5.54,Kd=2.88uM
Enzymatic activity
Catalytic site (original residue number in PDB) H89
Catalytic site (residue number reindexed from 1) H76
Enzyme Commision number 2.5.1.78: 6,7-dimethyl-8-ribityllumazine synthase.
Gene Ontology
Molecular Function
GO:0000906 6,7-dimethyl-8-ribityllumazine synthase activity
GO:0016740 transferase activity
Biological Process
GO:0009231 riboflavin biosynthetic process
Cellular Component
GO:0005829 cytosol
GO:0009349 riboflavin synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2c9b, PDBe:2c9b, PDBj:2c9b
PDBsum2c9b
PubMed16984393
UniProtP9WHE9|RISB_MYCTU 6,7-dimethyl-8-ribityllumazine synthase (Gene Name=ribH)

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