Structure of PDB 2c94 Chain B Binding Site BS02

Receptor Information
>2c94 Chain B (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 B 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)		W27 G58 A59 I60 E61 V81 V82 I83 G85 T87
Binding residue
(residue number reindexed from 1)		W13 G44 A45 I46 E47 V67 V68 I69 G71 T73
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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