Structure of PDB 8fhq Chain B Binding Site BS01

Receptor Information
>8fhq Chain B (length=475) Species: 7955,9606 [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
MFLLTWWAALIAIGVVLFLLLYVIY
Ligand information
Ligand IDXZF
InChIInChI=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
InChIKeyCYLWJCABXYDINA-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1[C@@H](CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7CN1C(Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F
ACDLabs 12.01NS(=O)(=O)c1cc2c(NC(CSCC(F)(F)F)N(C)S2(=O)=O)cc1Cl
OpenEye OEToolkits 2.0.7CN1[C@H](Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F
CACTVS 3.385CN1[CH](CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O
FormulaC11 H13 Cl F3 N3 O4 S3
NamePolythiazide;
(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
ChEMBL
DrugBank
ZINCZINC000001530906
PDB chain8fhq Chain B Residue 1101 [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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PDB8fhq Structure and thiazide inhibition mechanism of the human Na-Cl cotransporter.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		N149 F223 M233 P349 T352 G353 L355 S533 F536
Binding residue
(residue number reindexed from 1)		N19 F93 M103 P219 T222 G223 L225 S403 F406
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:8fhq, PDBe:8fhq, PDBj:8fhq
PDBsum8fhq
PubMed36792826
UniProtA0A0G2KTI4|S12A2_DANRE Solute carrier family 12 member 2 (Gene Name=slc12a2);
P55017|S12A3_HUMAN Solute carrier family 12 member 3 (Gene Name=SLC12A3)

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