Structure of PDB 2r7n Chain A Binding Site BS01

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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2r7n Chain A Residue 400 [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)		I154 K156 Y166 E199 Y201 V202 E230 L299 F309 E310
Binding residue
(residue number reindexed from 1)		I154 K156 Y160 E193 Y195 V196 E224 L293 F303 E304
Annotation score5
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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