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 T65864 Target Info
Target Name Stress-activated protein kinase 2a (p38 alpha)
Synonyms SAPK2A; P38 mitogen activatedprotein kinase; P38 Mitogen-activatedprotein kinase alpha; Mitogen-activated protein kinase p38 alpha; Mitogen-activated protein kinase 14; MXI2; MAX-interacting protein 2; MAPK 14; MAP kinase p38alpha; MAP kinase p38 alpha; MAP kinase MXI2; MAP kinase 14; Cytokine suppressive anti-inflammatory drug-binding protein; Cytokine suppressive anti-inflammatory drug binding protein; CSPB1; CSBP2; CSBP1; CSBP; CSAID-binding protein; CSAID binding protein; CRK1
Target Type Clinical trial Target
Gene Name MAPK14
Biochemical Class Kinase
UniProt ID
MK14_HUMAN
Ligand General Information  Top
Ligand Name 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide Ligand Info
Canonical SMILES CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C(=CC=C2)Cl)Cl)C3=CC=CC(=C3)CC(=O)N
InChI 1S/C22H23Cl2N5O2/c1-22(2,3)17-12-19(27-21(31)26-16-9-5-8-15(23)20(16)24)29(28-17)14-7-4-6-13(10-14)11-18(25)30/h4-10,12H,11H2,1-3H3,(H2,25,30)(H2,26,27,31)
InChIKey ZJQYVSTVRXOFQL-UHFFFAOYSA-N
PubChem Compound ID 46870033
Drug Binding Sites of Target  Top
PDB ID: 3NNW      Crystal structure of P38 alpha in complex with DP802
Method X-ray diffraction Resolution 1.89 Å Mutation No [1]
PDB Sequence
ERPTFYRQEL
13
NKTIWEVPER
23
YQNLSPVGSG
33
AYGSVCAAFD
43
TKTGLRVAVK
53

KLSRPFQSII
63
HAKRTYRELR
73
LLKHMKHENV
83
IGLLDVFTPA
93
RSLEEFNDVY
103

LVTHLMGADL
113
NNIVKCQKLT
123
DDHVQFLIYQ
133
ILRGLKYIHS
143
ADIIHRDLKP
153

SNLAVNEDCE
163
LKILDFGLAR
173
HTDDEMTGYV
183
ATRWYRAPEI
193
MLNWMHYNQT
203

VDIWSVGCIM
213
AELLTGRTLF
223
PGTDHIDQLK
233
LILRLVGTPG
243
AELLKKISSE
253

SARNYIQSLT
263
QMPKMNFANV
273
FIGANPLAVD
283
LLEKMLVLDS
293
DKRITAAQAL
303

AHAYFAQYHD
313
PDDEPVADPY
323
DQSFESRDLL
333
IDEWKSLTYD
343
EVISFVPPP
Residue
Distance (Å)
VAL38
4.381
ALA51
3.255
VAL52
3.921
LYS53
3.435
ARG67
3.472
ARG70
3.052
GLU71
2.970
LEU74
3.907
LEU75
3.684
MET78
3.737
VAL83
4.512
ILE84
3.595
Residue
Distance (Å)
LEU104
3.532
VAL105
4.676
THR106
3.646
ILE141
4.517
ILE146
4.397
HIS148
3.735
ILE166
4.049
LEU167
3.513
ASP168
2.959
PHE169
3.710
GLY170
4.145
PDB ID: 3NNX      Crystal structure of phosphorylated P38 alpha in complex with DP802
Method X-ray diffraction Resolution 2.28 Å Mutation No [1]
PDB Sequence
RPTFYRQELN
14
KTIWEVPERY
24
QNLSPVGSGA
34
YGSVCAAFDT
44
KTGLRVAVKK
54

LSRPFQSIIH
64
AKRTYRELRL
74
LKHMKHENVI
84
GLLDVFTPAR
94
SLEEFNDVYL
104

VTHLMGADLN
114
NIVLTDDHVQ
128
FLIYQILRGL
138
KYIHSADIIH
148
RDLKPSNLAV
158

NEDCELKILD
168
FGLARHVATR
186
WYRAPEIMLN
196
WMHYNQTVDI
206
WSVGCIMAEL
216

LTGRTLFPGT
226
DHIDQLKLIL
236
RLVGTPGAEL
246
LKKISSESAR
256
NYIQSLTQMP
266

KMNFANVFIG
276
ANPLAVDLLE
286
KMLVLDSDKR
296
ITAAQALAHA
306
YFAQYHDPDD
316

EPVADPYDQS
326
FESRDLLIDE
336
WKSLTYDEVI
346
SFVPPP
Residue
Distance (Å)
VAL38
4.211
ALA51
3.359
VAL52
3.960
LYS53
3.561
ARG67
3.293
ARG70
3.184
GLU71
2.962
LEU74
3.792
LEU75
3.521
MET78
3.910
VAL83
4.432
ILE84
3.431
Residue
Distance (Å)
LEU104
3.459
VAL105
4.455
THR106
3.302
ILE141
4.652
ILE146
4.608
HIS148
3.775
ILE166
3.952
LEU167
3.481
ASP168
2.894
PHE169
3.724
GLY170
4.039
References  Top
REF 1 Switch control pocket inhibitors of p38-MAP kinase. Durable type II inhibitors that do not require binding into the canonical ATP hinge region. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5793-8.

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