Structure of PDB 6s75 Chain C Binding Site BS01

Receptor Information
>6s75 Chain C (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRPDMGYNTLANFRIEKKIGRGQFSEVYRAACLLDGVPVALKKVQIFDLM
DAKARADCIKEIDLLKQLNHPNVIKYYASFIEDNELNIVLELADAGDLSR
MIKHFKKQKRLIPERTVWKYFVQLCSALEHMHSRRVMHRDIKPANVFITA
TGVVKLGDLGLTPYYMSPERIHENGYNFKSDIWSLGCLLYEMAALQSPFY
GDKMNLYSLCKKIEQCDYPPLPSDHYSEELRQLVNMCINPDPEKRPDVTY
VYDVAKRMHACTA
Ligand information
Ligand IDF9N
InChIInChI=1S/C23H33N7O3S/c1-30(2)13-7-12-26-34(31,32)19-11-6-10-18(14-19)27-23-28-21-20(24-16-25-21)22(29-23)33-15-17-8-4-3-5-9-17/h6,10-11,14,16-17,26H,3-5,7-9,12-13,15H2,1-2H3,(H2,24,25,27,28,29)
InChIKeyPEEXIAQHZDNIBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)CCCNS(=O)(=O)c1cccc(c1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3
CACTVS 3.385CN(C)CCCN[S](=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1
FormulaC23 H33 N7 O3 S
Name3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N}-[3-(dimethylamino)propyl]benzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6s75 Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6s75 Nek7 conformational flexibility and inhibitor binding probed through protein engineering of the R-spine.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		R50 A61 E112 A114 D115 F168
Binding residue
(residue number reindexed from 1)		R29 A40 E91 A93 D94 F147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D161 K163 A165 N166 D179 T199
Catalytic site (residue number reindexed from 1) D140 K142 A144 N145 D158 T162
Enzyme Commision number 2.7.11.34: NEK6-subfamily protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0046872 metal ion binding
GO:0106310 protein serine kinase activity
GO:0140677 molecular function activator activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0007346 regulation of mitotic cell cycle
GO:0016310 phosphorylation
GO:0032206 positive regulation of telomere maintenance
GO:0035865 cellular response to potassium ion
GO:0051225 spindle assembly
GO:1900227 positive regulation of NLRP3 inflammasome complex assembly
Cellular Component
GO:0000922 spindle pole
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005813 centrosome
GO:0005815 microtubule organizing center
GO:0005856 cytoskeleton
GO:0005874 microtubule

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6s75, PDBe:6s75, PDBj:6s75
PDBsum6s75
PubMed32242624
UniProtQ8TDX7|NEK7_HUMAN Serine/threonine-protein kinase Nek7 (Gene Name=NEK7)

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