Structure of PDB 2r84 Chain B Binding Site BS02

Receptor Information
>2r84 Chain B (length=313) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVRIATYASHSALQILKGAKDEGFETIAFGSSKVKPLYTKYFPVADYFI
EEKYPEEELLNLNAVVVPTGSFVAHLGIELVENMKVPYFGNKRVLRWESD
RNLERKWLKKAGIRVPEVYEDPDDIEKPVIVKGYFLAKDPEDFWRKAEIQ
IQEYVLGVPVYPHYFYSKVREELELMSIDRRYESNVDAIGRIPAKDQLEF
DMDITYTVIGNIPIVLRESLLMDVIEAGERVVKAAEELMGGLWGPFCLEG
VFTPDLEFVVFEISARIVAGTNIFVNGSPYTWLRYDRPVSTGRRIAMEIR
EAIENDMLEKVLT
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 chain2r84 Chain B Residue 401 [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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PDB2r84 Crystal structure and function of 5-formaminoimidazole-4-carboxamide ribonucleotide synthetase from Methanocaldococcus jannaschii.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S10 H11 G70 S71 H75 R202 V229 N232 A290
Binding residue
(residue number reindexed from 1)		S10 H11 G70 S71 H75 R181 V208 N211 A269
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2r84, PDBe:2r84, PDBj:2r84
PDBsum2r84
PubMed18069798
UniProtQ8U0R7|PURP_PYRFU 5-formaminoimidazole-4-carboxamide-1-(beta)-D-ribofuranosyl 5'-monophosphate synthetase (Gene Name=purP)

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