Structure of PDB 2r7n Chain A Binding Site BS02

Receptor Information
>2r7n Chain A (length=355) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MISKDEILEIFDKYNKDEITIATLGSHTSLHILKGAKLEGFSTVCITMKG
RDVPYKRFKVADKFIYVDNFSDIKNEEIQEKLRELNSIVVPHGSFIAYCG
LDNVENSFLVPMFGNRRILRWESERSLEGKLLREAGLRVPKKYESPEDID
GTVIVKFRGYFIASSTEEFYKKAEDLKKRGILTDEDIANAHIEEYVVGTN
FCIHYFYSPLKDEVELLGMDKRYESNIDGLVRIPAKDQLEMNINPSYVIT
GNIPVVIRESLLPQVFEMGDKLVAKAKELVPPGMIGPFCLQSLCNENLEL
VVFEMSARVDGGTNSFMNGGPYSFLYNGEPLSMGQRIAREIKMALQLDMI
DKIIS
Ligand information
Ligand IDFAI
InChIInChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChIKeyABCOOORLYAOBOZ-KQYNXXCUSA-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)NC=O)C(=O)N
ACDLabs 10.04O=CNc1c(ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)N
OpenEye OEToolkits 1.5.0c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=O)C(=O)N
CACTVS 3.341NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1NC=O
CACTVS 3.341NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1NC=O
FormulaC10 H15 N4 O9 P
Name5-(formylamino)-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide
ChEMBLCHEMBL521310
DrugBank
ZINC
PDB chain2r7n Chain A 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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PDB2r7n Crystal structure and function of 5-formaminoimidazole-4-carboxamide ribonucleotide synthetase from Methanocaldococcus jannaschii.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H27 S94 R228 I255 N258 D316 G317
Binding residue
(residue number reindexed from 1)		H27 S94 R222 I249 N252 D310 G311
Annotation score4
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
View graph for
Biological Process
External links
PDB RCSB:2r7n, PDBe:2r7n, PDBj:2r7n
PDBsum2r7n
PubMed18069798
UniProtQ57600|PURP_METJA 5-formaminoimidazole-4-carboxamide-1-(beta)-D-ribofuranosyl 5'-monophosphate synthetase (Gene Name=purP)

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