Structure of PDB 7air Chain B Binding Site BS01

Receptor Information
>7air Chain B (length=866) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSMGTLMGVYLPCLQNIFGVILFLRLTWMVGTAGVLQALLIVLICCCCTL
LTAISMSAIATNGVVPAGGSYFMISRSLGPEFGGAVGLCFYLGTTFAAAM
YILGAIEILLTYIAPPAASNATLNNMRVYGTIFLTFMTLVVFVGVKYVNK
FASLFLACVIISILSIYAGGIKSIFDPPVFPVCMLGNRTLSRDQFDICAK
TAVVDNETVATQLWSFFCHSPNLTTDSCDPYFMLNNVTEIPGIPGAAAGV
LQENLWSAYLEKGDIVEKHGLPSADAPSLKESLPLYVVADIATSFTVLVG
IFFPSVTGIMAGSNRSGDLRDAQKSIPVGTILAIITTSLVYFSSVVLFGA
CIEGVVLRDKYGDGVSRNLVVGTLAWPSPWVIVIGSFFSTCGAGLQSLTG
APRLLQAIAKDNIIPFLRVFGHGKVNGEPTWALLLTALIAELGILIASLD
MVAPILSMFFLMCYLFVNLACAVQTLLRTPNWRPRFKYYHWALSFLGMSL
CLALMFVSSWYYALVAMLIAGMIYKYIEYQGAEKEWGDGIRGLSLSAARY
ALLRLEEGPPHTKNWRPQLLVLLKLDEDLHVKYPRLLTFASQLKAGKGLT
IVGSVIQGSFLESYGEAQAAEQTIKNMMEIEKVKGFCQVVVASKVREGLA
HLIQSCGLGGMRHNSVVLGWPYGWRQSEDPRAWKTFIDTVRCTTAAHLAL
LVPKNIAFYPSNHERYLEGHIDVWWIVHDGGMLMLLPFLLRQHKVWRKCR
MRIFTVDDNSIQMKKDLAVFLYHLRLEAEVEVVEMHNSDISAYTYERTSN
VRRMHTAVKLNEVIVTRSHDARLVLLNMPGPPRNSEGDENYMEFLEVLTE
GLERVLLVRGGGREVI
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 chain7air Chain B Residue 1102 [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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PDB7air Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters.
Resolution3.66 Å
Binding residue
(original residue number in PDB)		L697 L698 K699 V730 V770 G794 Y797 A807
Binding residue
(residue number reindexed from 1)		L572 L573 K574 V605 V645 G669 Y672 A682
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0015293 symporter activity
GO:0015377 chloride:monoatomic cation symporter activity
GO:0015379 potassium:chloride symporter activity
GO:0019901 protein kinase binding
GO:0022857 transmembrane transporter activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0006813 potassium ion transport
GO:0006884 cell volume homeostasis
GO:0007268 chemical synaptic transmission
GO:0055064 chloride ion homeostasis
GO:0055075 potassium ion homeostasis
GO:0055085 transmembrane transport
GO:0071805 potassium ion transmembrane transport
GO:1902476 chloride transmembrane transport
GO:1990573 potassium ion import across plasma membrane
Cellular Component
GO:0005765 lysosomal membrane
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0045202 synapse

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7air, PDBe:7air, PDBj:7air
PDBsum7air
PubMed34031912
UniProtQ9UP95|S12A4_HUMAN Solute carrier family 12 member 4 (Gene Name=SLC12A4)

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