Structure of PDB 3aw8 Chain A Binding Site BS01

Receptor Information
>3aw8 Chain A (length=360) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIGILGGGQLGRMLALAGYPLGLSFRFLDPSPEACAGQVGELVVGEFLDE
GALLRFAEGLALVTYEFENVPVEAARRLEGRLPLYPPAKALEVAQDRLRE
KTFFQGLGVPTPPFHPVDGPEDLEEGLKRVGLPALLKTRRGQALVRTEEE
ALEALKALGGRGLILEGFVPFDREVSLLAVRGRTGEVAFYPLVENRHWGG
ILRLSLAPAPGASEALQKKAEAYALRAMEALDYVGVLALEFFQVGEELLF
NEMAPRVHNSGHWTIEGAETSQFENHLRAVLGLPLGSTAPRGQSAMVNLI
GEKPPFAEVLKVEGAHLHWYGKAVRPGRKVGHITLRRDGLKALEEGLARL
SRLVSELPWE
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 chain3aw8 Chain A Residue 370 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3aw8 Crystal structures of N5-carboxyaminoimidazole ribonucleotide synthetase, PurK, from thermophilic bacteria
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L135 K137 Q148 F174 V175 E180 H203 F248 E258
Binding residue
(residue number reindexed from 1)		L135 K137 Q142 F168 V169 E174 H197 F242 E252
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) E246 E258 N265 S266 K335
Catalytic site (residue number reindexed from 1) E240 E252 N259 S260 K329
Enzyme Commision number 6.3.4.18: 5-(carboxyamino)imidazole ribonucleotide synthase.
Gene Ontology
Molecular Function
GO:0004638 phosphoribosylaminoimidazole carboxylase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0034028 5-(carboxyamino)imidazole ribonucleotide synthase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3aw8, PDBe:3aw8, PDBj:3aw8
PDBsum3aw8
PubMed
UniProtQ5SKY0

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