Structure of PDB 2c9b Chain D Binding Site BS01

Receptor Information
>2c9b Chain D (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 D 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)		W27 G58 I60 E61 V81 V82 H89
Binding residue
(residue number reindexed from 1)		W14 G45 I47 E48 V68 V69 H76
Annotation score2
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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