Structure of PDB 4yb7 Chain B Binding Site BS02

Receptor Information
>4yb7 Chain B (length=296) Species: 195099 (Campylobacter jejuni RM1221) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTRLRIAIQKSGRLSKESIELLSECGVKMHIHEQSLIAFSTNLPIDILRV
RDDDIPGLIFDGVVDLGIIGENVLEENELERQSLGENPSYKLLKKLDFGY
CRLSLALPQENKFQNLKDFEGLRIATSYPQLLKRFMKENGINYKNCTLTG
SVEVAPRANLADAICDLVSSGATLQANNLKEVKVIYESRACLIQKENALS
KEKQALVDKIMLRVAGVMQARESKYIMLHAPKEKLDKIQALLPGVERPTI
LPLAHDEKNVALHMVSKENLFWETMEALKEEGASSILVLPIEKMLK
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 chain4yb7 Chain B Residue 303 [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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PDB4yb7 Campylobacter jejuni adenosine triphosphate phosphoribosyltransferase is an active hexamer that is allosterically controlled by the twisting of a regulatory tail.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q12 G15 R16 L17 R54 D55 N75 G102 Y103 C104 S172
Binding residue
(residue number reindexed from 1)		Q9 G12 R13 L14 R51 D52 N72 G99 Y100 C101 S169
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=3.80,Kd=158uM
Enzymatic activity
Enzyme Commision number 2.4.2.17: ATP phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003879 ATP phosphoribosyltransferase activity
GO:0005524 ATP binding
GO:0016757 glycosyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0000105 L-histidine biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4yb7, PDBe:4yb7, PDBj:4yb7
PDBsum4yb7
PubMed27191057
UniProtQ5HSJ4|HIS1_CAMJR ATP phosphoribosyltransferase (Gene Name=hisG)

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