Structure of PDB 2c94 Chain A Binding Site BS02

Receptor Information
>2c94 Chain A (length=146) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASGVRLAIVASSWHGKICDALLDGARKVAAGCGLDDPTVVRVLGAIEIPV
VAQELARNHDAVVALGVVIRGQTPHFDYVCDAVTQGLTRVSLDSSTPIAN
GVLTTNTEEQALDRAGLPTSAEDKGAQATVAALATALTLRELRAHS
Ligand information
Ligand IDTSF
InChIInChI=1S/C15H23F2N4O10P/c16-15(17,32(29,30)31)3-1-2-4-20-9-11(18-13(27)19-12(9)26)21(14(20)28)5-7(23)10(25)8(24)6-22/h7-8,10,22-25H,1-6H2,(H2,29,30,31)(H2,18,19,26,27)/t7-,8-,10+/m1/s1
InChIKeyZBEBHCIQAVPUSI-MRTMQBJTSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(P(=O)(O)O)CCCCN2C=1C(=O)NC(=O)NC=1N(C2=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)CC(F)(F)P(=O)(O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCCC(F)(F)[P](O)(O)=O)C2=C1NC(=O)NC2=O
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CCCCC(F)(F)[P](O)(O)=O)C2=C1NC(=O)NC2=O
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)CC(F)(F)P(=O)(O)O
FormulaC15 H23 F2 N4 O10 P
Name3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1,1 DIFLUOROPENTANE-1-PHOSPHATE
ChEMBL
DrugBank
ZINCZINC000016051867
PDB chain2c94 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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PDB2c94 Structural and Thermodynamic Insights Into the Binding Mode of Five Novel Inhibitors of Lumazine Synthase from Mycobacterium Tuberculosis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A113 N114 R128
Binding residue
(residue number reindexed from 1)		A99 N100 R114
Annotation score1
Binding affinityMOAD: Ka=6540000M^-1
PDBbind-CN: -logKd/Ki=6.82,Kd=0.15uM
Enzymatic activity
Catalytic site (original residue number in PDB) H89
Catalytic site (residue number reindexed from 1) H75
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:2c94, PDBe:2c94, PDBj:2c94
PDBsum2c94
PubMed16984393
UniProtP9WHE9|RISB_MYCTU 6,7-dimethyl-8-ribityllumazine synthase (Gene Name=ribH)

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