Structure of PDB 8ste Chain A Binding Site BS01

Receptor Information
>8ste Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSTQALTYLNALQHSIRLSGVEDHVKNFRPQCLVMTGAPNSRPALLHLVH
DFTKNVGLMICGHVHMGPRRQAMKEMSIDQAKYQRWLIKNKMKAFYAPVH
ADDLREGAQYLMQAAGLGRMKPNTLVLGFKKDWLQADMRDVDMYINLFHD
AFDIQYGVVVIRLKEGLKNTIDVWWLFDDGGLTLLIPYLLTTKKKWKDCK
IRVFIGGKINRIDHDRRAMATLLSKFRIDFSDIMVLGDINTKPKKENIIA
FEEIIEPYRLHEDDKEQDIADKMKEDEPWRITDNELELYKTKTYRQIRLN
ELLKEHSSTANIIVMSLPVARKGAVSSALYMAWLEALSKDLPPILLVRGN
HQSVL
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 chain8ste 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8ste Inhibition mechanism of NKCC1 involves the carboxyl terminus and long-range conformational coupling.
Resolution3.34 Å
Binding residue
(original residue number in PDB)		M794 G796 H822 V823 L863 Y903
Binding residue
(residue number reindexed from 1)		M35 G37 H63 V64 L104 Y144
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
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ste, PDBe:8ste, PDBj:8ste
PDBsum8ste
PubMed36306358
UniProtP55011|S12A2_HUMAN Solute carrier family 12 member 2 (Gene Name=SLC12A2)

[Back to BioLiP]