Structure of PDB 4j90 Chain A Binding Site BS01

Receptor Information
>4j90 Chain A (length=217) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKQFAVIGLGRFGGSICKELHRMGHEVLAVDINEEKVNAYASYATHAVIA
NATEENELLSLGIRNFEYVIVAIGANIQASTLTTLLLKELDIPNIWVKAQ
NYYHHKVLEKIGADRIIHPEKDMGVKIAQSLSDENVLNYIDLSDEYSIVE
LLATRKLDSKSIIDLNVRAKYGCTILAIKHHGDICLSPAPEDIIREQDCL
VIMGHKKDIKRFENEGM
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 chain4j90 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4j90 The structure of the KtrAB potassium transporter
Resolution3.24 Å
Binding residue
(original residue number in PDB)		G13 R16 F17 D36 I37 A55 A57 A77 I78 G79 A80 K103
Binding residue
(residue number reindexed from 1)		G8 R11 F12 D31 I32 A50 A52 A72 I73 G74 A75 K98
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:4j90, PDBe:4j90, PDBj:4j90
PDBsum4j90
PubMed23598340
UniProtO32080|KTRA_BACSU Ktr system potassium uptake protein A (Gene Name=ktrA)

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