Structure of PDB 2r84 Chain B Binding Site BS01

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 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 chain2r84 Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		P116 I130 K132 Y142 E174 Y175 V176 F282
Binding residue
(residue number reindexed from 1)		P116 I130 K132 Y134 E153 Y154 V155 F261
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
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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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