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 T92803 Target Info
Target Name Dual-specificity tyrosine-phosphorylation regulated kinase 1A (DYRK1A)
Synonyms hMNB; Protein kinase minibrain homolog; MNBH; MNB; HP86; Dual specificity tyrosine-phosphorylation-regulated kinase 1A; Dual specificity YAK1-related kinase; DYRK
Target Type Patented-recorded Target
Gene Name DYRK1A
Biochemical Class Kinase
UniProt ID
DYR1A_HUMAN
Ligand General Information  Top
Ligand Name N-(5-{[(2s)-4-Amino-2-(3-Chlorophenyl)butanoyl]amino}-1h-Indazol-3-Yl)benzamide Ligand Info
Canonical SMILES C1=CC=C(C=C1)C(=O)NC2=NNC3=C2C=C(C=C3)NC(=O)C(CCN)C4=CC(=CC=C4)Cl
InChI 1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/t19-/m0/s1
InChIKey JDGOPNUGILVNJZ-IBGZPJMESA-N
PubChem Compound ID 24894158
Drug Binding Sites of Target  Top
PDB ID: 2VX3      Crystal structure of the human dual specificity tyrosine- phosphorylation-regulated kinase 1A
Method X-ray diffraction Resolution 2.40 Å Mutation No [1]
PDB Sequence
VYNDGYDDDN
144
YDYIVKNGEK
154
WMDRYEIDSL
164
IGKGSFGQVV
174
KAYDRVEQEW
184

VAIKIIKNKK
194
AFLNQAQIEV
204
RLLELMNKHD
214
TEMKYYIVHL
224
KRHFMFRNHL
234

CLVFEMLSYN
244
LYDLLRNTNF
254
RGVSLNLTRK
264
FAQQMCTALL
274
FLATPELSII
284

HCDLKPENIL
294
LCNPKRSAIK
304
IVDFGSSCQL
314
GQRIYQIQSR
325
FYRSPEVLLG
335

MPYDLAIDMW
345
SLGCILVEMH
355
TGEPLFSGAN
365
EVDQMNKIVE
375
VLGIPPAHIL
385

DQAPKARKFF
395
EKLPDGTWNL
405
KKTKDGKREY
415
KPPGTRKLHN
425
ILGVETGGPG
435

GRRAGESGHT
445
VADYLKFKDL
455
ILRMLDYDPK
465
TRIQPYYALQ
475
HSFFKK
Residue
Distance (Å)
ILE165
3.762
GLY166
3.455
LYS167
3.506
GLY168
3.465
PHE170
4.152
GLY171
3.396
GLN172
3.656
VAL173
3.517
ALA186
3.441
LYS188
3.782
VAL222
4.322
PHE238
3.824
Residue
Distance (Å)
GLU239
3.067
MET240
3.484
LEU241
3.048
SER242
3.258
TYR243
3.720
ASP287
4.949
LYS289
4.215
GLU291
4.561
ASN292
2.722
LEU294
3.659
VAL306
3.907
ASP307
3.020
PDB ID: 2WO6      Human Dual-Specificity Tyrosine-Phosphorylation-Regulated Kinase 1A in complex with a consensus substrate peptide
Method X-ray diffraction Resolution 2.50 Å Mutation No [1]
PDB Sequence
RKVYNDGYDD
142
DNYDYIVKNG
152
EKWMDRYEID
162
SLIGKGSFGQ
172
VVKAYDRVEQ
182

EWVAIKIIKN
192
KKAFLNQAQI
202
EVRLLELMNK
212
HDTEMKYYIV
222
HLKRHFMFRN
232

HLCLVFEMLS
242
YNLYDLLRNT
252
NFRGVSLNLT
262
RKFAQQMCTA
272
LLFLATPELS
282

IIHCDLKPEN
292
ILLCNPKRSA
302
IKIVDFGSSC
312
QLGQRIYQIQ
323
SRFYRSPEVL
333

LGMPYDLAID
343
MWSLGCILVE
353
MHTGEPLFSG
363
ANEVDQMNKI
373
VEVLGIPPAH
383

ILDQAPKARK
393
FFEKLPDGTW
403
NLKKTREYKP
417
PGTRKLHNIL
427
GVETGGPGGR
437

RAGESGHTVA
447
DYLKFKDLIL
457
RMLDYDPKTR
467
IQPYYALQHS
477
FFKK
Residue
Distance (Å)
ILE165
3.460
GLY166
3.911
LYS167
3.729
GLY168
3.475
PHE170
3.829
GLY171
3.408
GLN172
3.702
VAL173
3.738
ALA186
3.287
LYS188
3.601
ILE190
4.894
VAL222
4.242
Residue
Distance (Å)
PHE238
3.927
GLU239
2.834
MET240
3.143
LEU241
2.818
SER242
3.498
TYR243
3.971
LYS289
4.989
GLU291
4.753
ASN292
2.897
LEU294
3.454
VAL306
3.775
ASP307
2.421
References  Top
REF 1 Structures of Down syndrome kinases, DYRKs, reveal mechanisms of kinase activation and substrate recognition. Structure. 2013 Jun 4;21(6):986-96.

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