Structure of PDB 7dsx Chain B Binding Site BS01

Receptor Information
>7dsx Chain B (length=509) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRKAFPVLGIDYTHVRTPFEISLWILLACLMKIGFHVIPTISSIVPESCL
LIVVGLLVGGLIKGVGETPPFLQSDVFFLFLLPPIILDAGYFLPLRQFTE
NLGTILIFAVVGTLWNAFFLGGLMYAVCLVGGEQINNIGLLDNLLFGSII
SAVDPVAVLAVFEEIHINELLHILVFGESLLNDAVTVVLYHLFEEFANYE
HVGIVDIFLGFLSFFVVALGGVLVGVVYGVIAAFTSRFTSHIRVIEPLFV
FLYSYMAYLSAELFHLSGIMALIASGVVMRPYVEANISHKSHTTIKYFLK
MWSSVSETLIFIFLGVSTVAGSHHWNWTFVISTLLFCLIARVLGVLGLTW
FINKFRIVKLTPKDQFIIAYGGLRGAIAFSLGYLLDKKHFPMCDLFLTAI
ITVIFFTVFVQGMTIRPLVDLLAVKKKQETKRSINEEIHTQFLDHLLTGI
EDICGHYGHHHWKDKLNRFNKKYVKKCLIAGERSKEPQLIAFYHKMEMKQ
AIELVESGG
Ligand information
Ligand IDHG0
InChIInChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)
InChIKeyIWXNYAIICFKCTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1ccc(cc1S(=O)(=O)C)C(=O)N=C(N)N
CACTVS 3.385CC(C)c1ccc(cc1[S](C)(=O)=O)C(=O)N=C(N)N
FormulaC12 H17 N3 O3 S
NameN-[bis(azanyl)methylidene]-3-methylsulfonyl-4-propan-2-yl-benzamide
ChEMBLCHEMBL436559
DrugBankDB06468
ZINCZINC000013474734
PDB chain7dsx Chain B Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7dsx Structure and mechanism of the human NHE1-CHP1 complex.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		S158 D159 F162 L163 D267 V271 E346 L468
Binding residue
(residue number reindexed from 1)		S74 D75 F78 L79 D183 V187 E262 L384
Annotation score1
Binding affinityBindingDB: IC50=172nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015297 antiporter activity
GO:0015385 sodium:proton antiporter activity
Biological Process
GO:0006812 monoatomic cation transport
GO:0006814 sodium ion transport
GO:0006885 regulation of pH
GO:0055085 transmembrane transport
GO:1902600 proton 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:7dsx, PDBe:7dsx, PDBj:7dsx
PDBsum7dsx
PubMed34108458
UniProtP19634|SL9A1_HUMAN Sodium/hydrogen exchanger 1 (Gene Name=SLC9A1)

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