Structure of PDB 2hmu Chain A Binding Site BS01

Receptor Information
>2hmu Chain A (length=139) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKQFAVIGLGRFGGSIVKELHRMGHEVLAVDINEEKVNAYASYATHAVIA
NATEENELLSLGIRNFEYVIVAIGANIQASTLTTLLLKELDIPNIWVKAQ
NYYHHKVLEKIGADRIIHPEKDMGVKIAQSLSDENVLNY
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 chain2hmu Chain A Residue 601 [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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PDB2hmu The RCK Domain of the KtrAB K(+) Transporter: Multiple Conformations of an Octameric Ring.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		R16 F17 D36 I37 K41 A57 I78 G79
Binding residue
(residue number reindexed from 1)		R11 F12 D31 I32 K36 A52 I73 G74
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=7.70,Kd=20nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006813 potassium ion transport

View graph for
Biological Process
External links
PDB RCSB:2hmu, PDBe:2hmu, PDBj:2hmu
PDBsum2hmu
PubMed16990138
UniProtO32080|KTRA_BACSU Ktr system potassium uptake protein A (Gene Name=ktrA)

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