Structure of PDB 3etj Chain B Binding Site BS01

Receptor Information
>3etj Chain B (length=351) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQVCVLGNGQLGRMLRQAGEPLGIAVWPVGLDAEPAAVPFQQSVITAEI
ERWPETALTRQLARHPAFVNRDVFPIIADRLTQKQLFDKLHLPTAPWQLL
AERSEWPAVFDRLGELAIVKRRTGGGQWRLRANETEQLPAECYGECIVEQ
GINFSGEVSLVGARGFDGSTVFYPLTHNLHQDGILRTSVAFPQANAQQQA
RAEEMLSAIMQELGYVGVMAMECFVTPQGLLINELAPRVHNSGHWTQNGA
SISQFELHLRAITDLPLPQPVVNNPSVMINLIGSDVNYDWLKLPLVHLHW
YDKEVRPGRKVGHLNLTDSDTSRLTATLEALIPLLPPEYASGVIWAQSKF
G
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 chain3etj 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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PDB3etj Structural analysis of the active site geometry of N(5)-Carboxyaminoimidazole ribonucleotide synthetase from Escherichia coli.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R80 I118 K120 Q131 G155 I156 F158 E161 H184 F228 N237 E238
Binding residue
(residue number reindexed from 1)		R80 I118 K120 Q127 G151 I152 F154 E157 H180 F224 N233 E234
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E226 E238 N245 S246 K314
Catalytic site (residue number reindexed from 1) E222 E234 N241 S242 K310
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
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3etj, PDBe:3etj, PDBj:3etj
PDBsum3etj
PubMed19053251
UniProtP09029|PURK_ECOLI N5-carboxyaminoimidazole ribonucleotide synthase (Gene Name=purK)

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