Structure of PDB 4j7c Chain H Binding Site BS01
Receptor Information
>4j7c Chain H (length=217) Species:
224308
(Bacillus subtilis subsp. subtilis str. 168) [
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NKQFAVIGLGRFGGSIVKELHRMGHEVLAVDINEEKVNAYASYATHAVIA
NATEENELLSLGIRNFEYVIVAIGANIQASTLTTLLLKELDIPNIWVKAQ
NYYHHKVLEKIGADRIIHPEKDMGVKIAQSLSDENVLNYIDLSDEYSIVE
LLATRKLDSKSIIDLNVRAKYGCTILAIKHHGDICLSPAPEDIIREQDCL
VIMGHKKDIKRFENEGM
Ligand information
Ligand ID
ATP
InChI
InChI=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
InChIKey
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
Nc1ncnc2n(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
Formula
C10 H16 N5 O13 P3
Name
ADENOSINE-5'-TRIPHOSPHATE
ChEMBL
CHEMBL14249
DrugBank
DB00171
ZINC
ZINC000004261765
PDB chain
4j7c Chain H Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
4j7c
The structure of the KtrAB potassium transporter
Resolution
3.5 Å
Binding residue
(original residue number in PDB)
G15 R16 D36 I37 A55 N56 A57 I78 G79 A80 K103
Binding residue
(residue number reindexed from 1)
G10 R11 D31 I32 A50 N51 A52 I73 G74 A75 K98
Annotation score
4
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:4j7c
,
PDBe:4j7c
,
PDBj:4j7c
PDBsum
4j7c
PubMed
23598340
UniProt
O32080
|KTRA_BACSU Ktr system potassium uptake protein A (Gene Name=ktrA)
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