Structure of PDB 2c92 Chain B Binding Site BS01

Receptor Information
>2c92 Chain B (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 IDTP6
InChIInChI=1S/C15H25N4O11P/c20-7-9(22)11(23)8(21)6-19-12-10(13(24)17-14(25)16-12)18(15(19)26)4-2-1-3-5-30-31(27,28)29/h8-9,11,20-23H,1-7H2,(H2,27,28,29)(H2,16,17,24,25)/t8-,9-,11+/m1/s1
InChIKeyLVMWQWUPWMYMKX-KKZNHRDASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@H]([C@@H](CO)O)O)O)CCOP(=O)(O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O
ACDLabs 10.04O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCCCOP(=O)(O)O)CC(O)C(O)C(O)CO
OpenEye OEToolkits 1.5.0C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O)CCOP(=O)(O)O
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O
FormulaC15 H25 N4 O11 P
Name3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1-PHOSPHATE
ChEMBL
DrugBank
ZINCZINC000036748846
PDB chain2c92 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2c92 Structural and Thermodynamic Insights Into the Binding Mode of Five Novel Inhibitors of Lumazine Synthase from Mycobacterium Tuberculosis.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A113 N114 R128 K138
Binding residue
(residue number reindexed from 1)		A100 N101 R115 K125
Annotation score1
Binding affinityMOAD: Ka=474900M^-1
PDBbind-CN: -logKd/Ki=5.68,Kd=2.11uM
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:2c92, PDBe:2c92, PDBj:2c92
PDBsum2c92
PubMed16984393
UniProtP9WHE9|RISB_MYCTU 6,7-dimethyl-8-ribityllumazine synthase (Gene Name=ribH)

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