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 T71367 Target Info
Target Name MEK kinase kinase 4 (MAP4K4)
Synonyms Nckinteracting kinase; Nck-interacting kinase; Mitogenactivated protein kinase kinase kinase kinase 4; Mitogen-activated protein kinase kinase kinase kinase 4; MEKKK 4; MAPK/ERK kinase kinase kinase 4; KIAA0687; HPK/GCKlike kinase HGK; HPK/GCK-like kinase HGK; HGK
Target Type Patented-recorded Target
Gene Name MAP4K4
Biochemical Class Kinase
UniProt ID
M4K4_HUMAN
Ligand General Information  Top
Ligand Name 6-[(3s)-3-(4-Methyl-1h-Pyrazol-3-Yl)piperidin-1-Yl]pyrido[3,2-D]pyrimidin-4-Amine Ligand Info
Canonical SMILES CC1=C(NN=C1)C2CCCN(C2)C3=NC4=C(C=C3)N=CN=C4N
InChI 1S/C16H19N7/c1-10-7-20-22-14(10)11-3-2-6-23(8-11)13-5-4-12-15(21-13)16(17)19-9-18-12/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,20,22)(H2,17,18,19)/t11-/m0/s1
InChIKey NUOOXGXOVSCCHC-NSHDSACASA-N
PubChem Compound ID 102596385
Drug Binding Sites of Target  Top
PDB ID: 4U41      MAP4K4 Bound to inhibitor compound 1
Method X-ray diffraction Resolution 2.20 Å Mutation No [1]
PDB Sequence
SSLRDPAGIF
25
ELVEVVGNGT
35
YGQVYKGRHV
45
KTGQLAAIKV
55
MDVTEIKLEI
70

NMLKKYSHHR
80
NIATYYGAFI
90
KKSDDQLWLV
104
MEFCGAGSIT
114
DLVKNTKGNT
124

LKEDWIAYIS
134
REILRGLAHL
144
HIHHVIHRDI
154
KGQNVLLTEN
164
AEVKLVDFGR
185

NTFIGTPYWM
195
APEVIACDEN
205
PDATYDYRSD
215
LWSCGITAIE
225
MAEGAPPLCD
235

MHPMRALFLI
245
PRNPPPRLKS
255
KKWSKKFFSF
265
IEGCLVKNYM
275
QRPSTEQLLK
285

HPFIRDQPNE
295
RQVRIQLKDH
305
IDRTR
Residue
Distance (Å)
VAL31
4.145
TYR36
3.424
VAL39
3.445
ALA52
3.145
ILE53
3.721
LYS54
3.508
LEU73
4.051
ALA83
4.507
LEU103
3.476
Residue
Distance (Å)
VAL104
4.746
MET105
3.537
GLU106
2.795
PHE107
3.336
CYS108
2.900
ASN158
4.808
LEU160
3.281
VAL170
3.593
ASP171
3.796
PDB ID: 4U42      MAP4K4 T181E Mutant Bound to inhibitor compound 1
Method X-ray diffraction Resolution 2.50 Å Mutation Yes [2]
PDB Sequence
SSLRDPAGIF
25
ELVEVVGNGT
35
YGQVYKGRHV
45
KTGQLAAIKV
55
MDVTEDEEEE
65

IKLEINMLKK
75
YSHHRNIATY
85
YGAFIKKSPP
95
GHDDQLWLVM
105
EFCGAGSITD
115

LVKNTKGNTL
125
KEDWIAYISR
135
EILRGLAHLH
145
IHHVIHRDIK
155
GQNVLLTENA
165

EVKLVDFGTF
188
IGTPYWMAPE
198
VIACDENPDA
208
TYDYRSDLWS
218
CGITAIEMAE
228

GAPPLCDMHP
238
MRALFLIPRN
248
PPPRLKSKKW
258
SKKFFSFIEG
268
CLVKNYMQRP
278

STEQLLKHPF
288
IRDQPNERQV
298
RIQLKDHIDR
308
TR
Residue
Distance (Å)
VAL31
4.453
TYR36
3.333
VAL39
3.541
ALA52
3.321
ILE53
4.010
LYS54
3.315
GLU69
4.148
LEU73
3.306
ALA83
3.924
Residue
Distance (Å)
LEU103
2.570
VAL104
4.822
MET105
3.126
GLU106
2.746
PHE107
3.610
CYS108
2.828
LEU160
3.391
VAL170
3.391
ASP171
3.683
References  Top
REF 1 Structural Plasticity and Kinase Activation in a Cohort of MAP4K4 Structures
REF 2 Structural Plasticity and Kinase Activation in a Cohort of MAP4K4 Structures

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