Structure of PDB 1b6s Chain B Binding Site BS02

Receptor Information
>1b6s Chain B (length=355) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQVCVLGNGQLGRMLRQAGEPLGIAVWPVGLDAEPAAVPFQQSVITAEI
ERWPETALTRELARHPAFVNRDVFPIIADRLTQKQLFDKLHLPTAPWQLL
AERSEWPAVFDRLGELAIVKRRTGGYDGRGQWRLRANETEQLPAECYGEC
IVEQGINFSGEVSLVGARGFDGSTVFYPLTHNLHQDGILRTSVAFPQANA
QQQARAEEMLSAIMQELGYVGVMAMECFVTPQGLLINELAPRVHNSGHWT
QNGASISQFELHLRAITDLPLPQPVVNNPSVMINLIGSDVNYDWLKLPLV
HLHWYDKEVRPGRKVGHLNLTDSDTSRLTATLEALIPLLPPEYASGVIWA
QSKFG
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 B Residue 1200 [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 I118 K120 Y126 D127 G128 Q131 I156 F158 E161 F228 N237 E238
Binding residue
(residue number reindexed from 1)		R80 I118 K120 Y126 D127 G128 Q131 I156 F158 E161 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:1b6s, PDBe:1b6s, PDBj:1b6s
PDBsum1b6s
PubMed10569930
UniProtP09029|PURK_ECOLI N5-carboxyaminoimidazole ribonucleotide synthase (Gene Name=purK)

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