Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T39698 Target Info
Target Name NIMA-related kinase 7 (NEK7)
Synonyms Serine/threonine-protein kinase Nek7; NimA-related protein kinase 7; Never in mitosis A-related kinase 7
Target Type Literature-reported Target
Gene Name NEK7
UniProt ID
NEK7_HUMAN
Ligand General Information  Top
Ligand Name 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N}-[3-(dimethylamino)propyl]benzenesulfonamide Ligand Info
Canonical SMILES CN(C)CCCNS(=O)(=O)C1=CC=CC(=C1)NC2=NC3=C(C(=N2)OCC4CCCCC4)NC=N3
InChI 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)
InChIKey PEEXIAQHZDNIBT-UHFFFAOYSA-N
PubChem Compound ID 134693892
Drug Binding Sites of Target  Top
PDB ID: 6S75      Crystal structure of Nek7 bound to compound 51
Method X-ray diffraction Resolution 3.30 Å Mutation No [1]
PDB Sequence
QKALRPDMGY
28
NTLANFRIEK
38
KIGRGQFSEV
48
YRAACLLDGV
58
PVALKKVQIF
68

DLMDAKARAD
78
CIKEIDLLKQ
88
LNHPNVIKYY
98
ASFIEDNELN
108
IVLELADAGD
118

LSRMIKHFKK
128
QKRLIPERTV
138
WKYFVQLCSA
148
LEHMHSRRVM
158
HRDIKPANVF
168

ITATGVVKLG
178
DLGLGTPYYM
203
SPERIHENGY
213
NFKSDIWSLG
223
CLLYEMAALQ
233

SPFYGDKMNL
243
YSLCKKIEQC
253
DYPPLPSDHY
263
SEELRQLVNM
273
CINPDPEKRP
283

DVTYVYDVAK
293
RMHACTA
Residue
Distance (Å)
ILE40
3.398
GLY41
2.284
ARG42
2.272
GLY43
4.298
SER46
4.528
VAL48
2.233
ARG50
4.258
ALA61
3.582
ILE95
2.914
LEU111
3.282
GLU112
3.050
Residue
Distance (Å)
LEU113
3.181
ALA114
2.188
ASP115
3.929
ALA116
4.460
GLY117
3.896
ASP118
3.885
ALA165
3.026
ASN166
3.501
PHE168
2.127
LEU180
3.884
PDB ID: 6S73      Crystal structure of Nek7 SRS mutant bound to compound 51
Method X-ray diffraction Resolution 3.50 Å Mutation Yes [1]
PDB Sequence
ALRPDMGYNT
30
LANFRIEKKI
40
GRGQFSEVYR
50
AACLLDGVPV
60
ALKKVQIFDL
70

MDAKARADCI
80
KEIDLHKQLN
90
HPNVIKFYAS
100
FIEDNELNIV
110
LELADAGDLS
120

RMIKHFKKQK
130
RLIPERTVWK
140
YFVQLCSALE
150
HMHSRRVMHR
160
DIKPANVFIT
170

ATGVVKLGDF
180
GLGRLVGTPY
201
YMSPERIHEN
211
GYNFKSDIWS
221
LGCLLYEMAA
231

LQSPFYGDKM
241
NLYSLCKKIE
251
QCDYPPLPSD
261
HYSEELRQLV
271
NMCINPDPEK
281

RPDVTYVYDV
291
AKRMHACTA
Residue
Distance (Å)
LYS38
4.753
LYS39
4.727
ILE40
2.416
GLY41
2.387
ARG42
3.266
GLY43
2.793
GLN44
4.537
VAL48
2.998
ARG50
2.275
ALA61
3.809
LYS63
3.892
ILE95
3.334
LEU111
2.925
Residue
Distance (Å)
GLU112
3.174
LEU113
3.274
ALA114
1.892
ASP115
2.912
ALA116
3.629
GLY117
2.622
ASP118
3.043
ARG121
3.634
ALA165
2.462
ASN166
3.807
PHE168
1.969
ILE169
4.887
References  Top
REF 1 Nek7 conformational flexibility and inhibitor binding probed through protein engineering of the R-spine. Biochem J. 2020 Apr 30;477(8):1525-1539.

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