Structure of PDB 2i14 Chain A Binding Site BS03

Receptor Information
>2i14 Chain A (length=389) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKRFYIANEDEIKAGKTTDVYFLRTKKILEVKNIRKKVLADVTTTSLPNN
WRWGVLVGVEEVAKLLEGIPVNVYAMPEGTIFHPYEPVLQIEGDYADFGI
YETALLGMLSQASGIATAALRIKIAAKFKPVYSFGIRHMHPAIAPMIDRA
AFIGGCDGVSGVLGAEMMGEKAVGTMPHALIITVGDQVKAWKYFDEVIEE
EVPRIALVDTFYDEKVEAVMAAEALGKKLFAVRLDTPSSRRGNFRKIIEE
VRWELKVRGYDWVKIFVSGGLDEEKIKEIVDVVDAFGVGGAIASAKPVDF
ALDIVEVEGKPIAKRGKLSGRKQVYRCENGHYHVVPANKKLERCPVCNAK
VEPLLKPIIENGEIVVEFPKAREIREYVLEQAKKFNLEI
Ligand information
Ligand IDPCP
InChIInChI=1S/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6+/m1/s1
InChIKeyOICBXEWBKALHHB-MOJAZDJTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H]1[C@@H](O)[C@H](C[C@@H]1CO[P](O)(O)=O)O[P@@](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0C1C(C(C(C1OP(=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@H]([C@H]1O[P@](=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](C[CH]1CO[P](O)(O)=O)O[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(OC1CC(C(O)C1O)COP(=O)(O)O)(O)OP(=O)(O)O
FormulaC6 H15 O13 P3
Name1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALPHA-DIHYDROXY-4-BETA-CYCLOPENTANE-METHANOL-5-PHOSPHATE;
CARBOXYLIC PRPP;
CPRPP
ChEMBL
DrugBankDB03942
ZINCZINC000012504044
PDB chain2i14 Chain A Residue 392 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2i14 Crystal structure of nicotinate-nucleotide pyrophosphorylase from Pyrococcus furiosus
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F134 R137 H138 P177 H178 R233 D235 G270 G289 G290
Binding residue
(residue number reindexed from 1)		F134 R137 H138 P177 H178 R233 D235 G270 G289 G290
Annotation score2
Enzymatic activity
Enzyme Commision number 6.3.4.21: nicotinate phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0004514 nicotinate-nucleotide diphosphorylase (carboxylating) activity
GO:0004516 nicotinate phosphoribosyltransferase activity
GO:0016740 transferase activity
GO:0016763 pentosyltransferase activity
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0009435 NAD biosynthetic process
GO:0019363 pyridine nucleotide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2i14, PDBe:2i14, PDBj:2i14
PDBsum2i14
PubMed
UniProtQ8TZS9

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