Structure of PDB 2c9d Chain D Binding Site BS01

Receptor Information
>2c9d 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 IDPHR
InChIInChI=1S/C16H27N4O11P/c21-8-10(23)12(24)9(22)7-20-13-11(14(25)18-15(26)17-13)19(16(20)27)5-3-1-2-4-6-31-32(28,29)30/h9-10,12,21-24H,1-8H2,(H2,28,29,30)(H2,17,18,25,26)/t9-,10-,12+/m1/s1
InChIKeySLRQIPDGMUYATQ-FOGDFJRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCCOP(=O)(O)O)CCN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CCCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O
ACDLabs 10.04O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCCCCOP(=O)(O)O)CC(O)C(O)C(O)CO
OpenEye OEToolkits 1.5.0C(CCCOP(=O)(O)O)CCN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O
FormulaC16 H27 N4 O11 P
Name3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL ) HEXANE 1-PHOSPHATE
ChEMBL
DrugBank
ZINCZINC000058638660
PDB chain2c9d Chain C Residue 791 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2c9d Structural and Thermodynamic Insights Into the Binding Mode of Five Novel Inhibitors of Lumazine Synthase from Mycobacterium Tuberculosis.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N114 R128
Binding residue
(residue number reindexed from 1)		N101 R115
Annotation score1
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:2c9d, PDBe:2c9d, PDBj:2c9d
PDBsum2c9d
PubMed16984393
UniProtP9WHE9|RISB_MYCTU 6,7-dimethyl-8-ribityllumazine synthase (Gene Name=ribH)

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