Structure of PDB 8jp0 Chain A Binding Site BS01

Receptor Information
>8jp0 Chain A (length=719) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSYYCKKGVILPIWEPQDPSFGDKIARATVYFVAMVYMFLGVSIIADRFM
SSIEVITSQEKEITIKKPNGETTKTTVRIWNETVSNLTLMALGSSAPEIL
LSVIEVCGHNFTAGDLGPSTIVGSAAFNMFIIIALCVYVVPDGETRKIKH
LRVFFVTAAWSIFAYTWLYIILSVISPGVVEVWEGLLTFFFFPICVVFAW
VADRRLLFYKYVYKRYRAGKQRGMIIEHEGDRPPVSKIFFEQGTYQCLEN
CGTVALTIIRRGGDLTNTVFVDFRTEDGTANAGSDYEFTEGTVVFKPGDT
QKEIRVGIIDDDIFEEDENFLVHLSNVKVSLACLGSPSTATVTIFDDDHA
GIFTFEEPVTHVSESIGIMEVKVLRTSGARGNVIVPYKTIEGTARGGGED
FEDTCGELEFQNDEIVKIITIRIFDREEYEKECSFSLVLEEPKWIRRGMK
SKEEEERRIAEMGRPILGEHTKLEVIIEESYEFKSTVDKLIKKTNLALVV
GTNSWREQFIEAITVSASCFDYVMHFLTVFWKVLFAFVPPTEYWNGWACF
IVSILMIGLLTAFIGDLASHFGCTIGLKDSVTAVVFVALGTSVPDTFASK
VAATQDQYADASIGNVTGSNAVNVFLGIGVAWSIAAIYHAANGEQFKVSP
GTLAFSVTLFTIFAFINVGVLLYRRRPEIGGELGGPRTAKLLTSCLFVLL
WLLYIFFSSLEAYCHIKGF
Ligand information
Ligand IDEKY
InChIInChI=1S/C21H19F2NO3/c1-2-25-18-8-10-21(20(24)12-18)27-17-6-4-16(5-7-17)26-13-14-11-15(22)3-9-19(14)23/h3-12H,2,13,24H2,1H3
InChIKeyYSUBLPUJDOWYDP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccc(c(c1)N)Oc2ccc(cc2)OCc3cc(ccc3F)F
ACDLabs 12.01Fc1cc(COc2ccc(cc2)Oc2ccc(cc2N)OCC)c(F)cc1
CACTVS 3.385CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1
FormulaC21 H19 F2 N O3
Name2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline
ChEMBLCHEMBL332214
DrugBank
ZINCZINC000001489997
PDB chain8jp0 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jp0 Mechanistic insight into allosteric inhibition of human sodium-calciumexchanger NCX1 by XIP and SEA0400
Resolution3.5 Å
Binding residue
(original residue number in PDB)		L137 T138 H200 C245 E279 D828 G832 G836
Binding residue
(residue number reindexed from 1)		L87 T88 H150 C195 E229 D610 G614 G618
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005432 calcium:sodium antiporter activity
Biological Process
GO:0006816 calcium ion transport
GO:0007154 cell communication
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:8jp0, PDBe:8jp0, PDBj:8jp0
PDBsum8jp0
PubMed38177313
UniProtP32418|NAC1_HUMAN Sodium/calcium exchanger 1 (Gene Name=SLC8A1)

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