Structure of PDB 2r7k Chain A Binding Site BS02

Receptor Information
>2r7k Chain A (length=358) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MISKDEILEIFDKYNKDEITIATLGSHTSLHILKGAKLEGFSTVCITMKG
RDVPYKRFKVADKFIYVDNFSDIKNEEIQEKLRELNSIVVPHGSFIAYCG
LDNVENSFLVPMFGNRRILRWESERSLEGKLLREAGLRVPKKYESPEDID
GTVIVKFPGARGYFIASSTEEFYKKAEDLKKRGILTDEDIANAHIEEYVV
GTNFCIHYFYSPLKDEVELLGMDKRYESNIDGLVRIPAKDQLEMNINPSY
VITGNIPVVIRESLLPQVFEMGDKLVAKAKELVPPGMIGPFCLQSLCNEN
LELVVFEMSARVDGGTNSFMNGGPYSFLYNGEPLSMGQRIAREIKMALQL
DMIDKIIS
Ligand information
Ligand IDAMZ
InChIInChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
InChIKeyNOTGFIUVDGNKRI-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N
CACTVS 3.341NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1N
ACDLabs 10.04O=C(c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O)N
OpenEye OEToolkits 1.5.0c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
CACTVS 3.341NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1N
FormulaC9 H15 N4 O8 P
NameAMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE;
AICAR
ChEMBLCHEMBL483849
DrugBankDB01700
ZINCZINC000004096500
PDB chain2r7k Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2r7k Crystal structure and function of 5-formaminoimidazole-4-carboxamide ribonucleotide synthetase from Methanocaldococcus jannaschii.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H27 S94 I255 N258 G317
Binding residue
(residue number reindexed from 1)		H27 S94 I252 N255 G314
Annotation score3
Enzymatic activity
Enzyme Commision number 6.3.4.23: formate--phosphoribosylaminoimidazolecarboxamide ligase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0016879 ligase activity, forming carbon-nitrogen bonds
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006188 IMP biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2r7k, PDBe:2r7k, PDBj:2r7k
PDBsum2r7k
PubMed18069798
UniProtQ57600|PURP_METJA 5-formaminoimidazole-4-carboxamide-1-(beta)-D-ribofuranosyl 5'-monophosphate synthetase (Gene Name=purP)

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