Structure of PDB 8fhn Chain A Binding Site BS01

Receptor Information
>8fhn Chain A (length=846) 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
MFLLTWWAALIAIGVVLFLLLYVIYKKPEVNWGSSVQAGSYNLALSYSVG
LNEVEDHIKNYRPQCLVLTGPPNFRPALVDFVGTFTRNLSLMICGHVLIG
PHKQRMPELQLIANGHTKWLNKRKIKAFYSDVIAEDLRRGVQILMQAAGL
GRMKPNILVVGFKKNWQSAHPATVEDYIGILHDAFDFNYGVCVMRMREGL
NVSKEEQATTIFQSEQGKKTIDIYWLFDDGGLTLLIPYLLGRKRRWSKCK
IRVFVAIISLLSKFRLGFHEVHILPDINQNPRAEHTKRFEDMIAPFRLND
GFKDEATVNEMRRDCPWKISDEEITKNRVKSLRQVRLNEIVLDYSRDAAL
IVITLPIGRKGKCPSSLYMAWLETLSQDLRPPVILIRGNQENVLTF
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8fhn Chain A 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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PDB8fhn Structure and thiazide inhibition mechanism of the human Na-Cl cotransporter.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L648 G650 R655 V677 L717 G741 K743 L780 N781
Binding residue
(residue number reindexed from 1)		L518 G520 R525 V547 L587 G611 K613 L650 N651
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8fhn, PDBe:8fhn, PDBj:8fhn
PDBsum8fhn
PubMed36792826
UniProtP55017|S12A3_HUMAN Solute carrier family 12 member 3 (Gene Name=SLC12A3)

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