Structure of PDB 6m22 Chain A Binding Site BS03

Receptor Information
>6m22 Chain A (length=885) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YTNLTQGAKEHEEQMGTFMGVYLPCLQNIFGVILFLRLTWVVGTAGVLQA
FAIVLICCCCTMLTAISMSAIATNGVVPAGGSYFMISRALGPEFGGAVGL
CFYLGTTFAAAMYILGAIEIFLVYIVPRAAIFHSDDALKESAAMLNNMRV
YGTAFLVLMVLVVFIGVRYVNKFASLFLACVIVSILAIYAGAIKSSFAPP
HFPVCMLGNRTLSSRHIDVCSKTKEINNMTVPSKLWGFFCNSSQFFNATC
DEYFVHNNVTSIQGIPGLASGIITENLWSNYLPKGEIIEKPSAKSSDVLG
SLNHEYVLVDITTSFTLLVGIFFPSVTGIMAGSNRSGDLKDAQKSIPIGT
ILAILTTSFVYLSNVVLFGACIEGVVLRDKFGDAVKGNLVVGTLSWPSPW
VIVIGSFFSTCGAGLQSLTGAPRLLQAIAKDNIIPFLRVFGHSKANGEPT
WALLLTAAIAELGILIASLDLVAPILSMFFLMCYLFVNLACALQTLLRTP
NWRPRFRYYHWALSFMGMSICLALMFISSWYYAIVAMVIAGMIYKYIEYQ
GAEKEWGDGIRGLSLSAARFALLRLEEGPPHTKNWRPQLLVLLKLDEDLH
VKHPRLLTFASQLKAGKGLTIVGSVIVGNFLENYGEALAAEQTIKHLMEA
EKVKGFCQLVVAAKLREGISHLIQSCGLGGMKHNTVVMGWPNGWRQSEDA
RAWKTFIGTVRVTTAAHLALLVAKNISFFPSNVEQFSEGNIDVWWIVHDG
GMLMLLPFLLKQHKVWRKCSIRIFTVAQLEDNSIQMKKDLATFLYHLRIE
AEVEVVEMHDSDISNVRRMHTAVKLNEVIVNKSHEAKLVLLNMPGPPRNP
EGDENYMEFLEVLTEGLERVLLVRGGGSEVITIYS
Ligand information
Ligand IDEZC
InChIInChI=1S/C20H24Cl2O4/c1-2-3-8-20(13-6-4-5-7-13)10-12-9-14(26-11-15(23)24)17(21)18(22)16(12)19(20)25/h9,13H,2-8,10-11H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyYAWWQIFONIPBKT-HXUWFJFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCC[C@@]1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
OpenEye OEToolkits 2.0.7CCCC[C@@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
OpenEye OEToolkits 2.0.7CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
CACTVS 3.385CCCC[C]1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
FormulaC20 H24 Cl2 O4
Name2-[[(2~{R})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid
ChEMBLCHEMBL1397882
DrugBank
ZINC
PDB chain6m22 Chain A Residue 1112 [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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PDB6m22 Cryo-EM structures of the full-length human KCC2 and KCC3 cation-chloride cotransporters.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L615 R617 R693
Binding residue
(residue number reindexed from 1)		L496 R498 R574
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
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
GO:0046872 metal ion binding
Biological Process
GO:0001525 angiogenesis
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:0071333 cellular response to glucose stimulus
GO:0071477 cellular hypotonic salinity response
GO:0071805 potassium ion transmembrane transport
GO:1902476 chloride transmembrane transport
GO:1990573 potassium ion import across plasma membrane
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0030424 axon
GO:0045202 synapse

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6m22, PDBe:6m22, PDBj:6m22
PDBsum6m22
PubMed33199848
UniProtQ9UHW9|S12A6_HUMAN Solute carrier family 12 member 6 (Gene Name=SLC12A6)

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