Structure of PDB 7n3n Chain A Binding Site BS01

Receptor Information
>7n3n Chain A (length=832) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GWIKGVLVRCMLNIWGVMLFIRLSWIVGQAGIGLSVLVIMMATVVTTITG
LSTSAIATNGFVRGGGAYYLISRSLGPEFGGAIGLIFAFANAVAVAMYVV
GFAETVVELLKEHSILMIDEINDIRIIGAITVVILLGISVAGMEWEAKAQ
IVLLVILLLAIGDFVIGTFIPLESKKPKGFFGYKSEIFNENFGPDFREEE
TFFSVFAIFFPAATGILAGANISGDLADPQSAIPKGTLLAILITTLVYVG
IAVSVGSCVVRDATGNVNDTIVTELTNCTSAACKLNFDFSSCESSPCSYG
LMNNFQVMSMVSGFTPLISAGIFSATLSSALASLVSAPKIFQALCKDNIY
PAFQMFAKGYGKNNEPLRGYILTFLIALGFILIAELNVIAPIISNFFLAS
YALINFSVFHASLAKSPGWRPAFKYYNMWISLLGAILCCIVMFVINWWAA
LLTYVIVLGLYIYVTYKKPDVNWGSSTQALTYLNALQHSIRLSGVEDHVK
NFRPQCLVMTGAPNSRPALLHLVHDFTKNVGLMICGHVHMGPRRQAMKEM
SIDQAKYQRWLIKNKMKAFYAPVHADDLREGAQYLMQAAGLGRMKPNTLV
LGFKKDWLQADMRDVDMYINLFHDAFDIQYGVVVIRLKEGLKQGKNTIDV
WWLFDDGGLTLLIPYLLTTKKKWKDCKIRVFIGGKINRIDHDRRAMATLL
SKFRIDFSDIMVLGDINTKPKKENIIAFEEIIEPYRLHEDDKEQDIADKM
KEDEPWRITDNELELYKTKTYRQIRLNELLKEHSSTANIIVMSLPVARKG
AVSSALYMAWLEALSKDLPPILLVRGNHQSVL
Ligand information
Ligand IDFUN
InChIInChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
InChIKeyZZUFCTLCJUWOSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c1c(Cl)cc(c(C(=O)O)c1)NCc2occc2
OpenEye OEToolkits 1.7.0c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
CACTVS 3.370N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl
FormulaC12 H11 Cl N2 O5 S
Name5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZOIC ACID;
Furosemide
ChEMBLCHEMBL35
DrugBankDB00695
ZINCZINC000000035804
PDB chain7n3n Chain A Residue 1301 [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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PDB7n3n Inhibition mechanism of NKCC1 involves the carboxyl terminus and long-range conformational coupling.
Resolution3.33 Å
Binding residue
(original residue number in PDB)		M794 G796 R801 H822 V823 M825 G887 K889 Y903
Binding residue
(residue number reindexed from 1)		M509 G511 R516 H537 V538 M540 G602 K604 Y618
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:7n3n, PDBe:7n3n, PDBj:7n3n
PDBsum7n3n
PubMed36306358
UniProtP55011|S12A2_HUMAN Solute carrier family 12 member 2 (Gene Name=SLC12A2)

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