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 T55729 Target Info
Target Name Stress-activated protein kinase 2b (p38 beta)
Synonyms Stress-activated protein kinase-2; SAPK2b; SAPK2; PRKM11; P38b; P38-2; P38 Mitogen-activated protein kinase beta; Mitogen-activated protein kinase p38 beta; Mitogen-activated protein kinase 11; MAPK 11; MAP kinase p38 beta; MAP kinase 11
Target Type Clinical trial Target
Gene Name MAPK11
Biochemical Class Kinase
UniProt ID
MK11_HUMAN
Ligand General Information  Top
Ligand Name 5-(2-Chloro-4-Fluorophenyl)-1-(2,6-Dichlorophenyl)-7-[1-(1-Methylethyl)piperidin-4-Yl]-3,4-Dihydroquinazolin-2(1h)-One Ligand Info
Canonical SMILES CC(C)N1CCC(CC1)C2=CC(=C3CNC(=O)N(C3=C2)C4=C(C=CC=C4Cl)Cl)C5=C(C=C(C=C5)F)Cl
InChI 1S/C28H27Cl3FN3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(32)14-25(20)31)22-15-33-28(36)35(26(22)13-18)27-23(29)4-3-5-24(27)30/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,33,36)
InChIKey KXNNHYBPDFMKQK-UHFFFAOYSA-N
PubChem Compound ID 23532664
Drug Binding Sites of Target  Top
PDB ID: 3GC9      The structure of p38beta C119S, C162S in complex with a dihydroquinazolinone inhibitor
Method X-ray diffraction Resolution 2.05 Å Mutation Yes [1]
PDB Sequence
GPRAGFYRQE
12
LNKTVWEVPQ
22
RLQGLRPVGS
32
GAYGSVCSAY
42
DARLRQKVAV
52

KKLSRPFQSL
62
IHARRTYREL
72
RLLKHLKHEN
82
VIGLLDVFTP
92
ATSIEDFSEV
102

YLVTTLMGAD
112
LNNIVKSQAL
122
SDEHVQFLVY
132
QLLRGLKYIH
142
SAGIIHRDLK
152

PSNVAVNEDS
162
ELRILDFGLA
172
ATRWYRAPEI
193
MLNWMHYNQT
203
VDIWSVGCIM
213

AELLQGKALF
223
PGSDYIDQLK
233
RIMEVVGTPS
243
PEVLAKISSE
253
HARTYIQSLP
263

PMPQKDLSSI
273
FRGANPLAID
283
LLGRMLVLDS
293
DQRVSAAEAL
303
AHAYFSQYHD
313

PEDEPEAEPY
323
DESVEAKERT
333
LEEWKELTYQ
343
EVLSF
Residue
Distance (Å)
VAL30
3.570
ALA34
3.714
TYR35
3.625
VAL38
3.531
CYS39
4.533
ALA51
3.212
VAL52
3.741
LYS53
3.551
LEU75
3.939
ILE84
4.117
LEU86
3.974
LEU104
3.595
THR106
3.230
Residue
Distance (Å)
THR107
3.079
LEU108
3.615
MET109
2.672
GLY110
3.155
ALA111
3.369
ASP112
4.195
ASN115
4.647
LYS152
4.107
SER154
3.401
ASN155
3.452
ALA157
3.632
LEU167
3.652
ASP168
4.842
PDB ID: 3GC8      The structure of p38beta C162S in complex with a dihydroquinazolinone
Method X-ray diffraction Resolution 2.40 Å Mutation Yes [1]
PDB Sequence
GPRAGFYRQE
12
LNKTVWEVPQ
22
RLQGLRPVGS
32
GAYGSVCSAY
42
DARLRQKVAV
52

KKLSRPFQSL
62
IHARRTYREL
72
RLLKHLKHEN
82
VIGLLDVFTP
92
ATSIEDFSEV
102

YLVTTLMGAD
112
LNNIVKCQAL
122
SDEHVQFLVY
132
QLLRGLKYIH
142
SAGIIHRDLK
152

PSNVAVNEDS
162
ELRILDFGLA
172
RQADEEMTGY
182
VATRWYRAPE
192
IMLNWMHYNQ
202

TVDIWSVGCI
212
MAELLQGKAL
222
FPGSDYIDQL
232
KRIMEVVGTP
242
SPEVLAKISS
252

EHARTYIQSL
262
PPMPQKDLSS
272
IFRGANPLAI
282
DLLGRMLVLD
292
SDQRVSAAEA
302

LAHAYFSQYH
312
DPEDEPEAEP
322
YDESVEAKER
332
TLEEWKELTY
342
QEVLSFK
Residue
Distance (Å)
VAL30
3.605
ALA34
4.051
TYR35
3.331
VAL38
3.564
CYS39
4.603
ALA51
3.417
VAL52
3.618
LYS53
3.625
LEU75
4.007
ILE84
4.145
LEU86
4.053
LEU104
3.408
THR106
3.379
Residue
Distance (Å)
THR107
3.416
LEU108
3.621
MET109
2.705
GLY110
3.087
ALA111
3.271
ASP112
4.284
ASN115
4.517
LYS152
4.588
SER154
3.072
ASN155
4.004
ALA157
3.578
LEU167
3.423
References  Top
REF 1 The three-dimensional structure of MAP kinase p38beta: different features of the ATP-binding site in p38beta compared with p38alpha. Acta Crystallogr D Biol Crystallogr. 2009 Aug;65(Pt 8):777-85.

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