Structure of PDB 8xmi Chain B Binding Site BS01

Receptor Information
>8xmi Chain B (length=215) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQFAVIGLGRFGGSICKELHRMGHEVLAVDINEEKVNAYASYATHAVIAN
ATEENELLSLGIRNFEYVIVAIGANIQASTLTTLLLKELDIPNIWVKAQN
YYHHKVLEKIGADRIIHPEKDMGVKIAQSLSDENVLNYIDLSDEYSIVEL
LATRKLDSKSIIDLNVRAKYGCTILAIKHHGDICLSPAPEDIIREQDCLV
IMGHKKDIKRFENEG
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 chain8xmi Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8xmi Potassium transporter KtrAB from Bacillus subtilis in ATP-bound state with addition of EDTA and EGTA, C1 symmetry
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G13 L14 G15 R16 F17 D36 I37 K41 G79 A80 K103
Binding residue
(residue number reindexed from 1)		G7 L8 G9 R10 F11 D30 I31 K35 G73 A74 K97
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008324 monoatomic cation transmembrane transporter activity
GO:0042802 identical protein binding
Biological Process
GO:0006813 potassium ion transport
GO:0098655 monoatomic cation transmembrane transport
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8xmi, PDBe:8xmi, PDBj:8xmi
PDBsum8xmi
PubMed38719864
UniProtO32080|KTRA_BACSU Ktr system potassium uptake protein A (Gene Name=ktrA)

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