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 T53159 Target Info
Target Name ERK activator kinase 7 (MAP2K7)
Synonyms Stress-activated protein kinase kinase 4; SKK4; SAPKK4; SAPKK-4; SAPK kinase 4; PRKMK7; Mitogen-activated protein kinase kinase 7; MKK7; MEK7; MEK 7; MAPKK 7; MAPK/ERK kinase7; MAPK/ERK kinase 7; MAP kinase kinase 7; JNKK2; JNKK 2; JNK-activating kinase 2; JNK kinase 2; JNK activating kinase 2; Dual specificity mitogen-activated protein kinase kinase 7; C-Jun N-terminal kinase kinase 2
Target Type Literature-reported Target
Gene Name MAP2K7
Biochemical Class Kinase
UniProt ID
MP2K7_HUMAN
Ligand General Information  Top
Ligand Name Ibrutinib Ligand Info
Canonical SMILES C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI 1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
InChIKey XYFPWWZEPKGCCK-GOSISDBHSA-N
PubChem Compound ID 24821094
Drug Binding Sites of Target  Top
PDB ID: 6YZ4      Crystal structure of MKK7 (MAP2K7) with ibrutinib bound at allosteric site
Method X-ray diffraction Resolution 1.70 Å Mutation No [1]
PDB Sequence
KQTGYLTIGG
126
QRYQAEINDL
136
ENLGEMGGQV
150
WKMRFRKTGH
160
VIAVKQMRRS
170

GNKEENKRIL
180
MDLDVVLKSH
190
DCPYIVQCFG
200
TFITNTDVFI
210
AMELMGTCAE
220

KLKKRMQGPI
230
PERILGKMTV
240
AIVKALYYLK
250
EKHGVIHRDV
260
KPSNILLDER
270

GQIKLCDFGI
280
SGRLGCAAYM
300
APERIDPPDP
310
TKPDYDIRAD
320
VWSLGISLVE
330

LATGQFPYKN
340
CKTDFEVLTK
350
VLQEEPPLLP
360
GHMGFSGDFQ
370
SFVKDCLTKD
380

HRKRPKYNKL
390
LEHSFIKRYE
400
TLEVDVASWF
410
KDVMAKTESP
420
Residue
Distance (Å)
GLY120
4.219
TYR121
3.552
LEU122
3.609
ALA131
4.187
ILE133
3.579
LEU136
3.772
ASN138
3.523
TRP151
3.587
MET153
3.588
Residue
Distance (Å)
VAL164
3.943
GLN166
4.188
GLY200
3.685
THR201
3.604
PHE202
3.712
THR204
4.589
PHE209
3.288
ILE210
4.776
ALA211
3.884
PDB ID: 6YG2      Crystal structure of MKK7 (MAP2K7) in complex with ibrutnib, with covalent and allosteric binding modes
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
QTGYLTIGGQ
127
RYQAEINDLE
137
NLGEMGSGTC
147
GQVWKMRFRK
157
TGHVIAVKQM
167

RRSGNKEENK
177
RILMDLDVVL
187
KSHDCPYIVQ
197
CFGTFITNTD
207
VFIAMELMGT
217

CAEKLKKRMQ
227
GPIPERILGK
237
MTVAIVKALY
247
YLKEKHGVIH
257
RDVKPSNILL
267

DERGQIKLCD
277
FGISGCAAYM
300
APERIDPPDP
310
TKPDYDIRAD
320
VWSLGISLVE
330

LATGQFPYKN
340
CKTDFEVLTK
350
VLQEEPPLLP
360
GHMGFSGDFQ
370
SFVKDCLTKD
380

HRKRPKYNKL
390
LEHSFIKRYE
400
TLEVDVASWF
410
KDVMAKTESP
420
Residue
Distance (Å)
GLY120
4.266
TYR121
3.420
LEU122
3.593
ALA131
4.360
ILE133
3.494
LEU136
3.571
ASN138
3.571
TRP151
3.701
MET153
3.572
Residue
Distance (Å)
VAL164
4.015
GLN166
4.267
GLY200
3.659
THR201
3.499
PHE202
3.663
THR204
4.572
PHE209
3.353
ILE210
4.712
ALA211
3.764
References  Top
REF 1 Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol. 2020 Oct 15;27(10):1285-1295.e4.

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