Structure of PDB 7zgo Chain B Binding Site BS05

Receptor Information
>7zgo Chain B (length=470) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFGWIKGVLVRCMLNIWGVMLFIRLSWIVGQAGIGLSVLVIMMATVVTTI
TGLSTSAIATNGFVRGGGAYYLISRSLGPEFGGAIGLIFAFANAVAVAMY
VVGFAETVVELLKEHSILMIDEINDIRIIGAITVVILLGISVAGMEWEAK
AQIVLLVILLLAIGDFVIGTFIPLESKKPKGFFGYKSEIFNENFGPDFRE
EETFFSVFAIFFPAATGILAGANISGDLADPQSAIPKGTLLAILITTLVY
VGIAVSVGSCVVRDATGNVNDTIVTELTNCTSAACKLNFDFSSCESSPCS
YGLMNNFQVMSMVSGFTPLISAGIFSATLSSALASLVSAPKIFQALCKDN
IYPAFQMFAKGYGKNNEPLRGYILTFLIALGFILIAELNVIAPIISNFFL
ASYALINFSVFHASLAKSPGWRPAFKYYNMWISLLGAILCCIVMFVINWW
AALLTYVIVLGLYIYVTYKK
Ligand information
Ligand IDY01
InChIInChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyWLNARFZDISHUGS-MIXBDBMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.6.1CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
FormulaC31 H50 O4
NameCHOLESTEROL HEMISUCCINATE
ChEMBL
DrugBank
ZINCZINC000058638837
PDB chain7zgo Chain B Residue 1308 [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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PDB7zgo Cryo-EM structure of the human NKCC1 transporter reveals mechanisms of ion coupling and specificity.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		M326 P479 F487 F488
Binding residue
(residue number reindexed from 1)		M43 P196 F204 F205
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008511 sodium:potassium:chloride symporter activity
GO:0008519 ammonium channel activity
GO:0015079 potassium ion transmembrane transporter activity
GO:0015293 symporter activity
GO:0015377 chloride:monoatomic cation symporter activity
GO:0019901 protein kinase binding
GO:0022857 transmembrane transporter activity
GO:0046873 metal ion transmembrane transporter activity
GO:0051087 protein-folding chaperone binding
GO:0051879 Hsp90 protein binding
Biological Process
GO:0006811 monoatomic ion transport
GO:0006813 potassium ion transport
GO:0006814 sodium ion transport
GO:0006821 chloride transport
GO:0006883 intracellular sodium ion homeostasis
GO:0006884 cell volume homeostasis
GO:0006972 hyperosmotic response
GO:0007214 gamma-aminobutyric acid signaling pathway
GO:0010818 T cell chemotaxis
GO:0030007 intracellular potassium ion homeostasis
GO:0030321 transepithelial chloride transport
GO:0030644 intracellular chloride ion homeostasis
GO:0035633 maintenance of blood-brain barrier
GO:0035725 sodium ion transmembrane transport
GO:0035865 cellular response to potassium ion
GO:0045795 positive regulation of cell volume
GO:0055064 chloride ion homeostasis
GO:0055075 potassium ion homeostasis
GO:0055078 sodium ion homeostasis
GO:0055085 transmembrane transport
GO:0061044 negative regulation of vascular wound healing
GO:0070634 transepithelial ammonium transport
GO:0072488 ammonium transmembrane transport
GO:0098658 inorganic anion import across plasma membrane
GO:0098659 inorganic cation import across plasma membrane
GO:0098719 sodium ion import across plasma membrane
GO:0150003 regulation of spontaneous synaptic transmission
GO:0150104 transport across blood-brain barrier
GO:1902476 chloride transmembrane transport
GO:1904450 positive regulation of aspartate secretion
GO:1904464 regulation of matrix metallopeptidase secretion
GO:1990573 potassium ion import across plasma membrane
GO:1990869 cellular response to chemokine
Cellular Component
GO:0005886 plasma membrane
GO:0009925 basal plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0016324 apical plasma membrane
GO:0016328 lateral plasma membrane
GO:0030659 cytoplasmic vesicle membrane
GO:0031253 cell projection membrane
GO:0042995 cell projection
GO:0043005 neuron projection
GO:0043025 neuronal cell body
GO:0044297 cell body
GO:0044298 cell body membrane
GO:0070062 extracellular exosome
GO:0071944 cell periphery
GO:1903561 extracellular vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7zgo, PDBe:7zgo, PDBj:7zgo
PDBsum7zgo
PubMed36239040
UniProtP55011|S12A2_HUMAN Solute carrier family 12 member 2 (Gene Name=SLC12A2)

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