Structure of PDB 1qpq Chain C Binding Site BS01

Receptor Information
>1qpq Chain C (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 IDNTM
InChIInChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKeyGJAWHXHKYYXBSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(nc1)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)c1cccnc1C(O)=O
ACDLabs 10.04O=C(O)c1ncccc1C(=O)O
FormulaC7 H5 N O4
NameQUINOLINIC ACID
ChEMBLCHEMBL286204
DrugBankDB01796
ZINCZINC000000331671
PDB chain1qpq Chain C Residue 2903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qpq Crystal structure of quinolinic acid phosphoribosyltransferase from Mycobacterium tuberculosis: a potential TB drug target.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		T1138 R1139 H1161 R1162 L1170 K1172
Binding residue
(residue number reindexed from 1)		T137 R138 H160 R161 L169 K171
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R1105 K1140 K1172 E1201 D1222
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:1qpq, PDBe:1qpq, PDBj:1qpq
PDBsum1qpq
PubMed9862811
UniProtP9WJJ7|NADC_MYCTU Nicotinate-nucleotide pyrophosphorylase [carboxylating] (Gene Name=nadC)

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