Structure of PDB 7tti Chain B Binding Site BS01

Receptor Information
>7tti Chain B (length=542) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APSMGTLMGVYLPCLQNIFGVILFLRLTWMVGTAGVLQALLIVLICCCCT
LLTAISMSAIATNGVVPAGGSYFMISRSLGPEFGGAVGLCFYLGTTFAAA
MYILGAIEILLTYIAPPAAIFYPSGAHDTSNATLNNMRVYGTIFLTFMTL
VVFVGVKYVNKFASLFLACVIISILSIYAGGIKSIFDPPVFPVCMLGNRT
LSRDQFDICAKTAVVDNETVATQLWSFFCHSPNLTTDSCDPYFMLNNVTE
IPGIPGAAAGVLQENLWSAYLEKGDIVEKHGLPSADAPSLKESLPLYVVA
DIATSFTVLVGIFFPSVTGIMAGSNRSGDLRDAQKSIPVGTILAIITTSL
VYFSSVVLFGACIEGVVLRDKYGDGVSRNLVVGTLAWPSPWVIVIGSFFS
TCGAGLQSLTGAPRLLQAIAKDNIIPFLRVFGHGKVNGEPTWALLLTALI
AELGILIASLDMVAPILSMFFLMCYLFVNLACAVQTLLRTPNWRPRFKYY
HWALSFLGMSLCLALMFVSSWYYALVAMLIAGMIYKYIEYQG
Ligand information
Ligand IDJUX
InChIInChI=1S/C19H18N4OS2/c1-13-11-26-19(20-13)23(15-7-8-15)18(24)12-25-17-10-9-16(21-22-17)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3
InChIKeyDPONSKCACOZTGN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccccc4
ACDLabs 12.01O=C(CSc1ccc(nn1)c1ccccc1)N(C1CC1)c1nc(C)cs1
FormulaC19 H18 N4 O S2
NameN-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide
ChEMBLCHEMBL2048855
DrugBank
ZINCZINC000084669832
PDB chain7tti Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7tti Structure of the human cation-chloride cotransport KCC1 in an outward-open state.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		V135 L139 M215 Y216 E222 I223 P429 L581 F585
Binding residue
(residue number reindexed from 1)		V21 L25 M101 Y102 E108 I109 P315 L467 F471
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:7tti, PDBe:7tti, PDBj:7tti
PDBsum7tti
PubMed35759661
UniProtQ9UP95|S12A4_HUMAN Solute carrier family 12 member 4 (Gene Name=SLC12A4)

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