Structure of PDB 1b6s Chain A Binding Site BS02

Receptor Information
>1b6s Chain A (length=351) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQVCVLGNGQLGRMLRQAGEPLGIAVWPVGLDAEPAAVPFQQSVITAEI
ERWPETALTRELARHPAFVNRDVFPIIADRLTQKQLFDKLHLPTAPWQLL
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 chain1b6s Chain A Residue 1100 [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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PDB1b6s Three-dimensional structure of N5-carboxyaminoimidazole ribonucleotide synthetase: a member of the ATP grasp protein superfamily.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R80 K120 Q131 I156 E161 H184 F228 N237 E238
Binding residue
(residue number reindexed from 1)		R80 K120 Q127 I152 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:1b6s, PDBe:1b6s, PDBj:1b6s
PDBsum1b6s
PubMed10569930
UniProtP09029|PURK_ECOLI N5-carboxyaminoimidazole ribonucleotide synthase (Gene Name=purK)

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