Structure of PDB 3eth Chain B Binding Site BS01

Receptor Information
>3eth Chain B (length=355) 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
AERSEWPAVFDRLGELAIVKRRTGGYDGRGQWRLRANETEQLPAECYGEC
IVEQGINFSGEVSLVGARGFDGSTVFYPLTHNLHQDGILRTSVAFPQANA
QQQARAEEMLSAIMQELGYVGVMAMECFVTPQGLLINELAPRVHNSGHWT
QNGASISQFELHLRAITDLPLPQPVVNNPSVMINLIGSDVNYDWLKLPLV
HLHWYDKEVRPGRKVGHLNLTDSDTSRLTATLEALIPLLPPEYASGVIWA
QSKFG
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3eth 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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PDB3eth 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 Y126 D127 G128 Q131 E153 I156 F158 E161 H184 E226 F228 N237 E238
Binding residue
(residue number reindexed from 1)		R80 I118 K120 Y126 D127 G128 Q131 E153 I156 F158 E161 H184 E226 F228 N237 E238
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y126 G128 E226 E238 N245 S246 K314
Catalytic site (residue number reindexed from 1) Y126 G128 E226 E238 N245 S246 K314
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:3eth, PDBe:3eth, PDBj:3eth
PDBsum3eth
PubMed19053251
UniProtP09029|PURK_ECOLI N5-carboxyaminoimidazole ribonucleotide synthase (Gene Name=purK)

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