Structure of PDB 4kww Chain C Binding Site BS01

Receptor Information
>4kww Chain C (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAEGLALLLPPVTLAALVDSWLREDCPGLNYAALVSGAGPSQAALWAKSP
GVLAGQPFFDAIFTQLNCQVSWFLPEGSKLVPVARVAEVRGPAHCLLLGE
RVALNTLARCSGIASAAAAAVEAARGAGWTGHVAGTRKTTPGFRLVEKYG
LLVGGAASHRYDLGGLVMVKDNHVVAAGGVEKAVRAARQAADFTLKVEVE
CSSLQEAVQAAEAGADLVLLDNFKPEELHPTATVLKAQFPSVAVEASGGI
TLDNLPQFCGPHIDVISMGMLTQAAPALDFSLKLF
Ligand information
Ligand IDPHT
InChIInChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyXNGIFLGASWRNHJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1ccccc1C(O)=O
ACDLabs 10.04O=C(O)c1ccccc1C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)C(=O)O
FormulaC8 H6 O4
NamePHTHALIC ACID
ChEMBLCHEMBL1045
DrugBankDB02746
ZINCZINC000000090750
PDB chain4kww Chain C Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kww The crystal structure of human quinolinic acid phosphoribosyltransferase in complex with its inhibitor phthalic acid.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		T137 R138 H160 R161 M169 K171
Binding residue
(residue number reindexed from 1)		T136 R137 H159 R160 M168 K170
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=5.55,Ki=2.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) R102 K139 K171 E201 D222
Catalytic site (residue number reindexed from 1) R101 K138 K170 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:0005515 protein binding
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0042802 identical protein binding
Biological Process
GO:0009435 NAD biosynthetic process
GO:0019363 pyridine nucleotide biosynthetic process
GO:0019674 NAD metabolic process
GO:0034213 quinolinate catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome
GO:1902494 catalytic complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4kww, PDBe:4kww, PDBj:4kww
PDBsum4kww
PubMed24038671
UniProtQ15274|NADC_HUMAN Nicotinate-nucleotide pyrophosphorylase [carboxylating] (Gene Name=QPRT)

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