Structure of PDB 1qpr Chain B Binding Site BS03

Receptor Information
>1qpr Chain B (length=284) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLSDWELAAARAAIARGLDEDLRYGPDVTTLATVPASATTTASLVTREAG
VVAGLDVALLTLNEVLGTNGYRVLDRVEDGARVPPGEALMTLEAQTRGLL
TAERTMLNLVGHLSGIATATAAWVDAVRGTKAKIRDTRKTLPGLRALQKY
AVRTGGGVNHRLGLGDAALIKDNHVAAAGSVVDALRAVRNAAPDLPCEVE
VDSLEQLDAVLPEKPELILLDNFAVWQTQTAVQRRDSRAPTVMLESSGGL
SLQTAATYAETGVDYLAVGALTHSVRVLDIGLDM
Ligand information
Ligand IDPPC
InChIInChI=1S/C6H15O13P3/c7-4-3(1-17-22(14,15)16)18-6(5(4)8)19-21(12,13)2-20(9,10)11/h3-8H,1-2H2,(H,12,13)(H2,9,10,11)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1
InChIKeyJFMKBQDEISBIPL-KVTDHHQDSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(OC1OC(C(O)C1O)COP(=O)(O)O)(O)CP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@H]([C@H](O1)O[P@@](=O)(CP(=O)(O)O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(O)=O)O[P@@](O)(=O)C[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C1C(C(C(O1)OP(=O)(CP(=O)(O)O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)O[P](O)(=O)C[P](O)(O)=O
FormulaC6 H15 O13 P3
Name1-O-[(R)-hydroxy(phosphonomethyl)phosphoryl]-5-O-phosphono-alpha-D-ribofuranose;
5-PHOSPHORIBOSYL-1-(BETA-METHYLENE) PYROPHOSPHATE;
1-O-[(R)-hydroxy(phosphonomethyl)phosphoryl]-5-O-phosphono-alpha-D-ribose;
1-O-[(R)-hydroxy(phosphonomethyl)phosphoryl]-5-O-phosphono-D-ribose;
1-O-[(R)-hydroxy(phosphonomethyl)phosphoryl]-5-O-phosphono-ribose
ChEMBL
DrugBankDB04294
ZINCZINC000012504276
PDB chain1qpr Chain B Residue 288 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qpr Crystal structure of quinolinic acid phosphoribosyltransferase from Mycobacterium tuberculosis: a potential TB drug target.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		K140 D222 S248 G270
Binding residue
(residue number reindexed from 1)		K139 D221 S247 G269
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R105 K140 K172 E201 D222
Catalytic site (residue number reindexed from 1) R104 K139 K171 E200 D221
Enzyme Commision number 2.4.2.19: nicotinate-nucleotide diphosphorylase (carboxylating).
Gene Ontology
Molecular Function
GO:0004514 nicotinate-nucleotide diphosphorylase (carboxylating) activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
Biological Process
GO:0009435 NAD biosynthetic process
GO:0019363 pyridine nucleotide biosynthetic process
GO:0034213 quinolinate catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1qpr, PDBe:1qpr, PDBj:1qpr
PDBsum1qpr
PubMed9862811
UniProtP9WJJ7|NADC_MYCTU Nicotinate-nucleotide pyrophosphorylase [carboxylating] (Gene Name=nadC)

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