Structure of PDB 6kkt Chain A Binding Site BS05

Receptor Information
>6kkt Chain A (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)		L203 L207 F211 I564 Y637
Binding residue
(residue number reindexed from 1)		L88 L92 F96 I449 Y522
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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