Structure of PDB 1w29 Chain D Binding Site BS01

Receptor Information
>1w29 Chain D (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 IDTS1
InChIInChI=1S/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8-,10+/m1/s1
InChIKeyVBXZSBKAJFXURR-MRTMQBJTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O
ACDLabs 10.04O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCCOP(=O)(O)O)CC(O)C(O)C(O)CO
OpenEye OEToolkits 1.5.0C(CCOP(=O)(O)O)CN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O
OpenEye OEToolkits 1.5.0C(CCOP(=O)(O)O)CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@H]([C@@H](CO)O)O)O
FormulaC14 H23 N4 O11 P
Name4-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN PHOSPHATE
ChEMBL
DrugBankDB02135
ZINCZINC000032304142
PDB chain1w29 Chain C Residue 1161 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1w29 Crystal Structure of Lumazine Synthase from Mycobacterium Tuberculosis as a Target for Rational Drug Design: Binding Mode of a New Class of Purinetrione Inhibitors(,)
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A113 N114 R128
Binding residue
(residue number reindexed from 1)		A99 N100 R114
Annotation score1
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:1w29, PDBe:1w29, PDBj:1w29
PDBsum1w29
PubMed15723519
UniProtP9WHE9|RISB_MYCTU 6,7-dimethyl-8-ribityllumazine synthase (Gene Name=ribH)

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