Structure of PDB 2r87 Chain B Binding Site BS01

Receptor Information
>2r87 Chain B (length=334) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVRIATYASHSALQILKGAKDEGFETIAFGSSKVKPLYTKYFPVADYFI
EEKYPEEELLNLNAVVVPTGSFVAHLGIELVENMKVPYFGNKRVLRWESD
RNLERKWLKKAGIRVPEVYEDPDDIEKPVIVKPHGAKGGKGYFLAKDPED
FWRKAEKFLGIKRKEDLKNIQIQEYVLGVPVYPHYFYSKVREELELMSID
RRYESNVDAIGRIPAKDQLEFDMDITYTVIGNIPIVLRESLLMDVIEAGE
RVVKAAEELMGGLWGPFCLEGVFTPDLEFVVFEISARIVAGTNIFVNGSP
YTWLRYDRPVSTGRRIAMEIREAIENDMLEKVLT
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 chain2r87 Chain B 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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PDB2r87 Crystal structure and function of 5-formaminoimidazole-4-carboxamide ribonucleotide synthetase from Methanocaldococcus jannaschii.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I130 K132 K137 G138 G139 Y142 Q173 E174 Y175 V176 E204 Y227 F282 E283
Binding residue
(residue number reindexed from 1)		I130 K132 K137 G138 G139 Y142 Q173 E174 Y175 V176 E204 Y227 F282 E283
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:2r87, PDBe:2r87, PDBj:2r87
PDBsum2r87
PubMed18069798
UniProtQ8U0R7|PURP_PYRFU 5-formaminoimidazole-4-carboxamide-1-(beta)-D-ribofuranosyl 5'-monophosphate synthetase (Gene Name=purP)

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