Structure of PDB 7sfl Chain A Binding Site BS01

Receptor Information
>7sfl Chain A (length=829) 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
LGFKKDWLQADMRDVDMYINLFHDAFDIQYGVVVIRLKEGLKNTIDVWWL
FDDGGLTLLIPYLLTTKKKWKDCKIRVFIGGKINRIDHDRRAMATLLSKF
RIDFSDIMVLGDINTKPKKENIIAFEEIIEPYRLHEDDKEQDIADKMKED
EPWRITDNELELYKTKTYRQIRLNELLKEHSSTANIIVMSLPVARKGAVS
SALYMAWLEALSKDLPPILLVRGNHQSVL
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 chain7sfl 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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PDB7sfl Inhibition mechanism of NKCC1 involves the carboxyl terminus and long-range conformational coupling.
Resolution3.87 Å
Binding residue
(original residue number in PDB)		M794 G796 H822 V823 K889 Y903
Binding residue
(residue number reindexed from 1)		M509 G511 H537 V538 K604 Y618
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015377 chloride:monoatomic cation symporter activity
GO:0022857 transmembrane transporter activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7sfl, PDBe:7sfl, PDBj:7sfl
PDBsum7sfl
PubMed36306358
UniProtP55011|S12A2_HUMAN Solute carrier family 12 member 2 (Gene Name=SLC12A2)

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