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 Skepinone-L Ligand Info
Canonical SMILES C1CC2=C(C=CC(=C2)NC3=C(C=C(C=C3)F)F)C(=O)C4=C1C=CC(=C4)OCC(CO)O
InChI 1S/C24H21F2NO4/c25-16-4-8-23(22(26)10-16)27-17-5-7-20-15(9-17)2-1-14-3-6-19(11-21(14)24(20)30)31-13-18(29)12-28/h3-11,18,27-29H,1-2,12-13H2/t18-/m1/s1
InChIKey HXMGCTFLLWPVFM-GOSISDBHSA-N
PubChem Compound ID 45279963
Drug Binding Sites of Target  Top
PDB ID: 3QUE      Human p38 MAP Kinase in Complex with Skepinone-L
Method X-ray diffraction Resolution 2.70 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
NIVKCQKLTD
124
DHVQFLIYQI
134
LRGLKYIHSA
144
DIIHRDLKPS
154

NLAVNEDCEL
164
KILDFGLARH
174
TDVATRWYRA
190
PEIMLNWMHY
200
NQTVDIWSVG
210

CIMAELLTGR
220
TLFPGTDHID
230
QLKLILRLVG
240
TPGAELLKKI
250
SSESARNYIQ
260

SLTQMPKMNF
270
ANVFIGANPL
280
AVDLLEKMLV
290
LDSDKRITAA
300
QALAHAYFAQ
310

YHDPDDEPVA
320
DPYDQSFESR
330
DLLIDEWKSL
340
TYDEVISFVP
350
PPL
Residue
Distance (Å)
VAL30
3.662
VAL38
3.668
ALA51
3.298
VAL52
4.012
LYS53
3.705
LEU75
4.152
ILE84
3.413
GLY85
4.432
LEU86
3.681
LEU104
3.276
VAL105
3.678
THR106
3.721
HIS107
4.343
Residue
Distance (Å)
LEU108
3.778
MET109
2.880
GLY110
2.899
ALA111
3.575
ASP112
4.051
ASN115
4.660
ALA157
4.549
LEU167
3.714
ASP168
3.923
PHE169
4.485
LEU171
3.660
HIS174
4.396
PDB ID: 6ZQS      Crystal structure of double-phosphorylated p38alpha with ATF2(83-102)
Method X-ray diffraction Resolution 1.95 Å Mutation Yes [2]
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
HTDDEMGVAT
185
RWYRAPEIML
195
NWMHYNQTVD
205

IWSVGCIMAE
215
LLTGRTLFPG
225
TDHIDQLKLI
235
LRLVGTPGAE
245
LLKKISSESA
255

RNYIQSLTQM
265
PKMNFANVFI
275
GANPLAVDLL
285
EKMLVLDSDK
295
RITAAQALAH
305

AYFAQYHDPD
315
DEPVADPYDQ
325
SFESRDLLID
335
EWKSLTYDEV
345
ISFVPPPL
Residue
Distance (Å)
PRO29
4.689
VAL30
3.576
GLY31
3.003
TYR35
3.705
VAL38
3.677
ALA51
3.344
VAL52
3.758
LYS53
3.493
LEU75
4.880
ILE84
4.082
GLY85
4.782
LEU86
3.388
Residue
Distance (Å)
LEU104
3.173
VAL105
3.227
THR106
3.436
HIS107
4.630
LEU108
3.777
MET109
2.854
GLY110
2.877
ALA111
3.584
ASP112
3.872
ASN115
4.726
ALA157
4.426
LEU167
3.711
References  Top
REF 1 Skepinone-L is a selective p38 mitogen-activated protein kinase inhibitor. Nat Chem Biol. 2011 Dec 25;8(2):141-3.
REF 2 Co-regulation of the transcription controlling ATF2 phosphoswitch by JNK and p38. Nat Commun. 2020 Nov 13;11(1):5769.

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