Structure of PDB 2c97 Chain A Binding Site BS01

Receptor Information
>2c97 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 IDJCL
InChIInChI=1S/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)
InChIKeyDAUATIBSDSXXHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCOP(=O)(O)O)CC1=C(NC(=O)NC1=O)Cl
ACDLabs 10.04ClC1=C(C(=O)NC(=O)N1)CCCCOP(=O)(O)O
CACTVS 3.341O[P](O)(=O)OCCCCC1=C(Cl)NC(=O)NC1=O
FormulaC8 H12 Cl N2 O6 P
Name4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE
ChEMBLCHEMBL500082
DrugBankDB08016
ZINCZINC000040976115
PDB chain2c97 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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PDB2c97 Structural and Thermodynamic Insights Into the Binding Mode of Five Novel Inhibitors of Lumazine Synthase from Mycobacterium Tuberculosis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W27 H28 G58 A59 V81 V82 I83 G85 Q86 T87
Binding residue
(residue number reindexed from 1)		W14 H15 G45 A46 V68 V69 I70 G72 Q73 T74
Annotation score1
Binding affinityMOAD: Ka=1380000M^-1
PDBbind-CN: -logKd/Ki=6.14,Kd=0.72uM
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:2c97, PDBe:2c97, PDBj:2c97
PDBsum2c97
PubMed16984393
UniProtP9WHE9|RISB_MYCTU 6,7-dimethyl-8-ribityllumazine synthase (Gene Name=ribH)

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