Structure of PDB 3ke5 Chain A Binding Site BS01

Receptor Information
>3ke5 Chain A (length=182) Species: 226900 (Bacillus cereus ATCC 14579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLYTKTGDKGTTSVIGGRVDKDDIRVEAYGTIDEANSHIGYAMTKLQGG
AFIDIYNELENIQHELFDCGGDLAIVEQKIPYKVTIVMVESLERKIDLYI
EEAPPLERFILPGGSEAAATIHIARTVVRRAERSIVSLQKEVKINEVVLK
YVNRLSDYLFAIARVINARLQVKDVEYNRSAV
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 chain3ke5 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ke5 Crystal structure of a PduO-Type ATP:Cob(I)alamin adenosyltransferase from Bacillus cereus in a complex with ATP
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T5 G8 T13 S14 K22 V27
Binding residue
(residue number reindexed from 1)		T5 G8 T13 S14 K22 V27
Annotation score5
Enzymatic activity
Enzyme Commision number 2.5.1.17: corrinoid adenosyltransferase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008817 corrinoid adenosyltransferase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009236 cobalamin biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3ke5, PDBe:3ke5, PDBj:3ke5
PDBsum3ke5
PubMed
UniProtQ813T7

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