Structure of PDB 2r85 Chain B Binding Site BS02

Receptor Information
>2r85 Chain B (length=329) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVRIATYASHSALQILKGAKDEGFETIAFGSSKVKPLYTKYFPVADYFI
EEKYPEEELLNLNAVVVPTGSFVAHLGIELVENMKVPYFGNKRVLRWESD
RNLERKWLKKAGIRVPEVYEDPDDIEKPVIVKPGKGYFLAKDPEDFWRKA
EKFLGIKRKEDLKNIQIQEYVLGVPVYPHYFYSKVREELELMSIDRRYES
NVDAIGRIPAKDQLEFDMDITYTVIGNIPIVLRESLLMDVIEAGERVVKA
AEELMGGLWGPFCLEGVFTPDLEFVVFEISARIVAGTNIFVNGSPYTWLR
YDRPVSTGRRIAMEIREAIENDMLEKVLT
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain2r85 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2r85 Crystal structure and function of 5-formaminoimidazole-4-carboxamide ribonucleotide synthetase from Methanocaldococcus jannaschii.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S10 S71 A74 H75
Binding residue
(residue number reindexed from 1)		S10 S71 A74 H75
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:2r85, PDBe:2r85, PDBj:2r85
PDBsum2r85
PubMed18069798
UniProtQ8U0R7|PURP_PYRFU 5-formaminoimidazole-4-carboxamide-1-(beta)-D-ribofuranosyl 5'-monophosphate synthetase (Gene Name=purP)

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