Structure of PDB 2hmv Chain A Binding Site BS01

Receptor Information
>2hmv 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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2hmv 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2hmv The RCK Domain of the KtrAB K(+) Transporter: Multiple Conformations of an Octameric Ring.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G15 R16 D36 I37 K41 A57 I78 G79
Binding residue
(residue number reindexed from 1)		G10 R11 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:2hmv, PDBe:2hmv, PDBj:2hmv
PDBsum2hmv
PubMed16990138
UniProtO32080|KTRA_BACSU Ktr system potassium uptake protein A (Gene Name=ktrA)

[Back to BioLiP]