BioLiP

Receptor Information

>8fho Chain B (length=847) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KEPVRFGWVKGVMIRCMLNIWGVILYLRLPWITAQAGIVLTWIIILLSVT
VTSITGLSISAISTNGKVKSGGTYFLISRSLGPELGGSIGLIFAFANAVG
VAMHTVGFAATVRDLLQEYGAPIVDPINDIRIIGVVSVTVLLAISLAGME
WESKAQVLFFLVIMVSFANYLVGTLIPPSEDKASKGFFSYRADIFVQNLV
PDWRGPDGTFFGMFSIFFPSATGILAGANISGDLKDPAIAIPKGTLMAIF
WTTISYLAISATIGSCVVRDASGVLNDTVTPGWGACEGLACSYGWNFTEC
TQQHSCHYGLINYYQTMSMVSGFAPLITAGIFGATLSSALACLVSAAKVF
QCLCEDQLYPLIGFFGKGYGKNKEPVRGYLLAYAIAVAFIIIAELNTIAP
IISNFFLCSYALINFSCFHASITNSPGWRPSFQYYNKWAALFGAIISVVI
MFLLTWWAALIAIGVVLFLLLYVIYSYNLALSYSVGLNEVEDHIKNYRPQ
CLVLTGPPNFRPALVDFVGTFTRNLSLMICGHVLIGPHKQRMPELQLIAN
GHTKWLNKRKIKAFYSDVIAEDLRRGVQILMQAAGLGRMKPNILVVGFKK
NWQSAHPATVEDYIGILHDAFDFNYGVCVMRMREGLNVSKEEQATTIFQS
EQGKKTIDIYWLFDDGGLTLLIPYLLGRKRRWSKCKIRVFVGGQINRMDQ
ERKAIISLLSKFRLGFHEVHILPDINQNPRAEHTKRFEDMIAPFRLNDGF
KDEATVNEMRRDCPWKISDEEITKNRVKSLRQVRLNEIVLDYSRDAALIV
ITLPIGRKGKCPSSLYMAWLETLSQDLRPPVILIRGNQENVLTFYCQ

Ligand ID

XZF

InChI

InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)/t10-/m0/s1

InChIKey

CYLWJCABXYDINA-JTQLQIEISA-N

SMILES

Software	SMILES
CACTVS 3.385	CN1[C@@H](CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7	CN1C(Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F
ACDLabs 12.01	NS(=O)(=O)c1cc2c(NC(CSCC(F)(F)F)N(C)S2(=O)=O)cc1Cl
OpenEye OEToolkits 2.0.7	CN1[C@H](Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F
CACTVS 3.385	CN1[CH](CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O

Formula

C11 H13 Cl F3 N3 O4 S3

Name

Polythiazide;
(3S)-6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide

PDB chain

8fho Chain B Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	8fho Structure and thiazide inhibition mechanism of the human Na-Cl cotransporter.
Resolution	2.95 Å
Binding residue (original residue number in PDB)	N149 F223 N227 M233 P349 T352 L355 A356 C472 S533 F536
Binding residue (residue number reindexed from 1)	N19 F93 N97 M103 P219 T222 L225 A226 C342 S403 F406
Annotation score	1

Enzyme Commision number

	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

PDB	RCSB:8fho, PDBe:8fho, PDBj:8fho
PDBsum	8fho
PubMed	36792826
UniProt	P55017\|S12A3_HUMAN Solute carrier family 12 member 3 (Gene Name=SLC12A3)

[Back to BioLiP]

Structure of PDB 8fho Chain B Binding Site BS03