Structure of PDB 6kkt Chain B Binding Site BS03

Receptor Information
>6kkt Chain B (length=537) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSMGTLMGVYLPCLQNIFGVILFLRLTWMVGTAGVLQALLIVLICCCCTL
LTAISMSAIATNGVVPAGGSYFMISRSLGPEFGGAVGLCFYLGTTFAAAM
YILGAIEILLTYIAPPAAIFYPSGAHDTSNATLNNMRVYGTIFLTFMTLV
VFVGVKYVNKFASLFLACVIISILSIYAGGIKSIFDPPVFPVCMLGNRTL
SRDQFDICAKTAVVDNETVATQLWSFFCHSPNLTTDSCDPYFMLNNVTEI
PGIPGAAAGVLQENLWSAYLEKGDIVEKHGLPSADAPSLKESLPLYVVAD
IATSFTVLVGIFFPSVTGIMAGSNRSGDLRDAQKSIPVGTILAIITTSLV
YFSSVVLFGACIEGVVLRDKYGDGVSRNLVVGTLAWPSPWVIVIGSFFST
CGAGLQSLTGAPRLLQAIAKDNIIPFLRVFGHGKVNGEPTWALLLTALIA
ELGILIASLDMVAPILSMFFLMCYLFVNLACAVQTLLRTPNWRPRFKYYH
WALSFLGMSLCLALMFVSSWYYALVAMLIAGMIYKYI
Ligand information
Ligand IDDU0
InChIInChI=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
InChIKeyGFDJQXOBWHMOSQ-LEZUHYJESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OCCC(CO)CO
CACTVS 3.385C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OCCC(CO)CO
OpenEye OEToolkits 2.0.7CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OCCC(CO)CO)C)C)C)OC1
OpenEye OEToolkits 2.0.7C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCCC(CO)CO)C)C)C)OC1
FormulaC32 H52 O5
Name2-[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
ChEMBL
DrugBank
ZINC
PDB chain6kkt Chain A Residue 2000 [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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PDB6kkt Cryo-EM structures of the human cation-chloride cotransporter KCC1.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y636 M647
Binding residue
(residue number reindexed from 1)		Y521 M532
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6kkt, PDBe:6kkt, PDBj:6kkt
PDBsum6kkt
PubMed31649201
UniProtQ9UP95|S12A4_HUMAN Solute carrier family 12 member 4 (Gene Name=SLC12A4)

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