Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T58890 | Target Info | |||
| Target Name | Solute carrier family 12 member 4 (SLC12A4) | ||||
| Synonyms | hKCC1; KCC1; Erythroid K-Cl cotransporter 1; Electroneutral potassium-chloride cotransporter 1 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | SLC12A4 | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol | Ligand Info | |||
| Canonical SMILES | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OCCC(CO)CO)C)C)C)OC1 | ||||
| InChI | 1S/C32H52O5/c1-20-7-13-32(36-19-20)21(2)29-28(37-32)16-27-25-6-5-23-15-24(35-14-10-22(17-33)18-34)8-11-30(23,3)26(25)9-12-31(27,29)4/h5,20-22,24-29,33-34H,6-19H2,1-4H3/t20-,21+,24+,25-,26+,27+,28+,29+,30+,31+,32-/m1/s1 | ||||
| InChIKey | GFDJQXOBWHMOSQ-LEZUHYJESA-N | ||||
| PubChem Compound ID | 139267747 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6KKR human KCC1 structure determined in KCl and detergent GDN | ||||||
| Method | Electron microscopy | Resolution | 2.90 Å | Mutation | No | [1] |
| PDB Sequence |
PSMGTLMGVY
125 LPCLQNIFGV135 ILFLRLTWMV145 GTAGVLQALL155 IVLICCCCTL165 LTAISMSAIA 175 TNGVVPAGGS185 YFMISRSLGP195 EFGGAVGLCF205 YLGTTFAAAM215 YILGAIEILL 225 TYIAPPAAIF235 YPSGAHDTSN245 ATLNNMRVYG255 TIFLTFMTLV265 VFVGVKYVNK 275 FASLFLACVI285 ISILSIYAGG295 IKSIFDPPVF305 PVCMLGNRTL315 SRDQFDICAK 325 TAVVDNETVA335 TQLWSFFCHS345 PNLTTDSCDP355 YFMLNNVTEI365 PGIPGAAAGV 375 LQENLWSAYL385 EKGDIVEKHG395 LPSADAPSLK405 ESLPLYVVAD415 IATSFTVLVG 425 IFFPSVTGIM435 AGSNRSGDLR445 DAQKSIPVGT455 ILAIITTSLV465 YFSSVVLFGA 475 CIEGVVLRDK485 YGDGVSRNLV495 VGTLAWPSPW505 VIVIGSFFST515 CGAGLQSLTG 525 APRLLQAIAK535 DNIIPFLRVF545 GHGKVNGEPT555 WALLLTALIA565 ELGILIASLD 575 MVAPILSMFF585 LMCYLFVNLA595 CAVQTLLRTP605 NWRPRFKYYH615 WALSFLGMSL 625 CLALMFVSSW635 YYALVAMLIA645 GMIYKYI
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| PDB ID: 6KKT human KCC1 structure determined in KCl and lipid nanodisc | ||||||
| Method | Electron microscopy | Resolution | 2.90 Å | Mutation | No | [1] |
| PDB Sequence |
PSMGTLMGVY
125 LPCLQNIFGV135 ILFLRLTWMV145 GTAGVLQALL155 IVLICCCCTL165 LTAISMSAIA 175 TNGVVPAGGS185 YFMISRSLGP195 EFGGAVGLCF205 YLGTTFAAAM215 YILGAIEILL 225 TYIAPPAAIF235 YPSGAHDTSN245 ATLNNMRVYG255 TIFLTFMTLV265 VFVGVKYVNK 275 FASLFLACVI285 ISILSIYAGG295 IKSIFDPPVF305 PVCMLGNRTL315 SRDQFDICAK 325 TAVVDNETVA335 TQLWSFFCHS345 PNLTTDSCDP355 YFMLNNVTEI365 PGIPGAAAGV 375 LQENLWSAYL385 EKGDIVEKHG395 LPSADAPSLK405 ESLPLYVVAD415 IATSFTVLVG 425 IFFPSVTGIM435 AGSNRSGDLR445 DAQKSIPVGT455 ILAIITTSLV465 YFSSVVLFGA 475 CIEGVVLRDK485 YGDGVSRNLV495 VGTLAWPSPW505 VIVIGSFFST515 CGAGLQSLTG 525 APRLLQAIAK535 DNIIPFLRVF545 GHGKVNGEPT555 WALLLTALIA565 ELGILIASLD 575 MVAPILSMFF585 LMCYLFVNLA595 CAVQTLLRTP605 NWRPRFKYYH615 WALSFLGMSL 625 CLALMFVSSW635 YYALVAMLIA645 GMIYKYI
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| PDB ID: 6KKU human KCC1 structure determined in NaCl and GDN | ||||||
| Method | Electron microscopy | Resolution | 3.50 Å | Mutation | No | [1] |
| PDB Sequence |
PSMGTLMGVY
125 LPCLQNIFGV135 ILFLRLTWMV145 GTAGVLQALL155 IVLICCCCTL165 LTAISMSAIA 175 TNGVVPAGGS185 YFMISRSLGP195 EFGGAVGLCF205 YLGTTFAAAM215 YILGAIEILL 225 TYIAPPAAIF235 YPSGAHDTSN245 ATLNNMRVYG255 TIFLTFMTLV265 VFVGVKYVNK 275 FASLFLACVI285 ISILSIYAGG295 IKSIFDPPVF305 PVCMLGNRTL315 SRDQFDICAK 325 TAVVDNETVA335 TQLWSFFCHS345 PNLTTDSCDP355 YFMLNNVTEI365 PGIPGAAAGV 375 LQENLWSAYL385 EKGDIVEKHG395 LPSADAPSLK405 ESLPLYVVAD415 IATSFTVLVG 425 IFFPSVTGIM435 AGSNRSGDLR445 DAQKSIPVGT455 ILAIITTSLV465 YFSSVVLFGA 475 CIEGVVLRDK485 YGDGVSRNLV495 VGTLAWPSPW505 VIVIGSFFST515 CGAGLQSLTG 525 APRLLQAIAK535 DNIIPFLRVF545 GHGKVNGEPT555 WALLLTALIA565 ELGILIASLD 575 MVAPILSMFF585 LMCYLFVNLA595 CAVQTLLRTP605 NWRPRFKYYH615 WALSFLGMSL 625 CLALMFVSSW635 YYALVAMLIA645 GMIYKYI
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Cryo-EM structures of the human cation-chloride cotransporter KCC1. Science. 2019 Oct 25;366(6464):505-508. | ||||
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