Structure of PDB 3c2f Chain A Binding Site BS01

Receptor Information
>3c2f Chain A (length=267) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVYEHLLPVNGAWRQDVTNWLSEDVPSFDFGGYVVGSDLKEANLYCKQDG
MLCGVPFAQEVFNQCELQVEWLFKEGSFLEPSKNDSGKIVVAKITGPAKN
ILLAERTALNILSRSSGIATASHKIISLARSTGYKGTIAGTRKTTPGLRR
LEKYSMLVGGCDTHRYDLSSMVMLKDNHIWATGSITNAVKNARAVCGFAV
KIEVECLSEDEATEAIEAGADVIMLDNHFLLECSGGLNLLCDDIDIYSTS
SIHQGTPVIDFSLKLAH
Ligand information
Ligand IDPRP
InChIInChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1
InChIKeyPQGCEDQWHSBAJP-TXICZTDVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@H]([C@H](O1)O[P@@](=O)(O)OP(=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)O[P](O)(O)=O
ACDLabs 10.04O=P(OC1OC(C(O)C1O)COP(=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)O[P](O)(O)=O
FormulaC5 H13 O14 P3
Name1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose;
ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID;
1-O-pyrophosphono-5-O-phosphono-alpha-D-ribose;
1-O-pyrophosphono-5-O-phosphono-D-ribose;
1-O-pyrophosphono-5-O-phosphono-ribose
ChEMBL
DrugBankDB01632
ZINCZINC000008215630
PDB chain3c2f Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3c2f Comprehensive X-ray Structural Studies of the Quinolinate Phosphoribosyl Transferase (BNA6) from Saccharomyces cerevisiae.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		K144 S256 G257 T277 S278
Binding residue
(residue number reindexed from 1)		K143 S234 G235 T249 S250
Annotation score5
Binding affinityMOAD: Kd=10.1mM
PDBbind-CN: -logKd/Ki=2.00,Kd=10.1mM
Enzymatic activity
Catalytic site (original residue number in PDB) R107 K144 K176 E206 D227
Catalytic site (residue number reindexed from 1) R106 K143 K175 E205 D226
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
GO:0034354 'de novo' NAD biosynthetic process from tryptophan
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3c2f, PDBe:3c2f, PDBj:3c2f
PDBsum3c2f
PubMed18321072
UniProtP43619|NADC_YEAST Nicotinate-nucleotide pyrophosphorylase [carboxylating] (Gene Name=BNA6)

[Back to BioLiP]