Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T98271 Target Info
Target Name HUMAN adaptor-associated kinase 1 (AAK1)
Synonyms Adaptor-associated kinase 1
Gene Name AAK1
Biochemical Class Kinase
UniProt ID
AAK1_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: Intedanib Ligand Info
Structure Description Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with BIBF 1120 PDB:5TE0
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
MTSGLGSGYI
35
GRVFGIGRQQ
45
VTVDEVLAEG
55
GFAIVFLVRT
65
SNGMKCALKR
75

MFVNNEHDLQ
85
VCKREIQIMR
95
DLSGHKNIVG
105
YIDSSINNVV
119
WEVLILMDFC
129

RGGQVVNLMN
139
QRLQTGFTEN
149
EVLQIFCDTC
159
EAVARLHQCK
169
TPIIHRDLKV
179

ENILLHDRGH
189
YVLCDFGSAT
199
NKFQNPQTEG
209
VNAVEDEIKK
219
YTTLSYRAPE
229

MVNLYSGKII
239
TTKADIWALG
249
CLLYKLCYFT
259
LPFGESQVAI
269
CDGNFTIPDN
279

SRYSQDMHCL
289
IRYMLEPDPD
299
KRPDIYQVSY
309
FSFKLLKKEC
319
PIPNVQNSPI
329

PAKLPEPVKA
339
SEAAAK
Residue
Distance (Å)
GLU50
2.391
LEU52
2.557
ALA53
2.176
VAL60
2.468
LEU62
2.585
LYS70
4.857
ALA72
2.997
LYS74
3.485
GLU90
3.266
MET94
2.330
SER98
4.491
VAL104
2.408
ILE124
3.798
MET126
2.801
Residue
Distance (Å)
ASP127
1.981
PHE128
2.339
CYS129
1.744
ARG130
2.552
GLY131
3.656
GLY132
2.286
GLN133
2.365
ASN136
2.889
GLU180
4.895
LEU183
2.706
CYS193
2.823
ASP194
2.102
PHE195
2.974
Ligand Name: K252a Ligand Info
Structure Description Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with small molecule inhibitor PDB:4WSQ
Method X-ray diffraction Resolution 1.95 Å Mutation No [2]
PDB Sequence
GLGSGYIGRV
38
FGIGRQQVTV
48
DEVLAEGGFA
58
IVFLVRTSNG
68
MKCALKRMFV
78

NNEHDLQVCK
88
REIQIMRDLS
98
GHKNIVGYID
108
SSINNVSSGD
118
VWEVLILMDF
128

CRGGQVVNLM
138
NQRLQTGFTE
148
NEVLQIFCDT
158
CEAVARLHQC
168
KTPIIHRDLK
178

VENILLHDRG
188
HYVLCDFGSA
198
TNKFQNPQTE
208
GVNAVEDEIK
218
KYTTLSYRAP
228

EMVNLYSGKI
238
ITTKADIWAL
248
GCLLYKLCYF
258
TLPFGESQVA
268
ICDGNFTIPD
278

NSRYSQDMHC
288
LIRYMLEPDP
298
DKRPDIYQVS
308
YFSFKLLKKE
318
CPIPNVQNSP
328

IPAKLPEPVK
338
ASEAAAK
Residue
Distance (Å)
LEU52
3.854
ALA53
3.325
GLY55
3.942
VAL60
3.820
ALA72
3.232
LYS74
3.609
VAL104
4.439
MET126
3.722
ASP127
2.883
PHE128
3.578
Residue
Distance (Å)
CYS129
2.852
GLY132
3.523
GLN133
3.231
LYS178
4.724
GLU180
3.064
ASN181
2.918
LEU183
3.502
CYS193
3.395
ASP194
3.491
Ligand Name: N-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide Ligand Info
Structure Description Crystal Structure of Adaptor Protein 2 Associated Kinase 1 (AAK1) in Complex with LKB1 (AAK1 Dual Inhibitor) PDB:5L4Q
Method X-ray diffraction Resolution 1.97 Å Mutation No [3]
PDB Sequence
GYIGRVFGIG
42
RQQVTVDEVL
52
AEGGFAIVFL
62
VRTSNGMKCA
72
LKRMFVNNEH
82

DLQVCKREIQ
92
IMRDLSGHKN
102
IVGYIDSSIN
112
NVSSGDVWEV
122
LILMDFCRGG
132

QVVNLMNQRL
142
QTGFTENEVL
152
QIFCDTCEAV
162
ARLHQCKTPI
172
IHRDLKVENI
182

LLHDRGHYVL
192
CDFGSATNKF
202
QNPQTEGVNA
212
VEDEIKKYTT
222
LSYRAPEMVN
232

LYSGKIITTK
242
ADIWALGCLL
252
YKLCYFTLPF
262
NFTIPDNSRY
282
SQDMHCLIRY
292

MLEPDPDKRP
302
DIYQVSYFSF
312
KLLKKECPIP
322
NVQNSPIPAK
332
LPE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LKB or .LKB2 or .LKB3 or :3LKB;style chemicals stick;color identity;select .A:52 or .A:53 or .A:58 or .A:60 or .A:72 or .A:74 or .A:90 or .A:94 or .A:104 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:132 or .A:133 or .A:136 or .A:181 or .A:183 or .A:193 or .A:194 or .A:195 or .A:196; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU52
2.693
ALA53
4.417
ALA58
4.694
VAL60
2.905
ALA72
2.872
LYS74
2.042
GLU90
4.400
MET94
4.860
VAL104
2.529
MET126
2.844
ASP127
1.758
PHE128
2.346
Residue
Distance (Å)
CYS129
1.904
ARG130
4.189
GLY132
2.910
GLN133
1.836
ASN136
2.661
ASN181
3.504
LEU183
2.912
CYS193
2.785
ASP194
2.848
PHE195
4.727
GLY196
4.946
References  Top
REF 1 Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with BIBF 1120
REF 2 Family-wide Structural Analysis of Human Numb-Associated Protein Kinases. Structure. 2016 Mar 1;24(3):401-11.
REF 3 Synthesis and Structure-Activity Relationships of 3,5-Disubstituted-pyrrolo[2,3- b]pyridines as Inhibitors of Adaptor-Associated Kinase 1 with Antiviral Activity. J Med Chem. 2019 Jun 27;62(12):5810-5831.

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