Target Binding Site Detail
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 |
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 YDYIVKNGEK154 WMDRYEIDSL164 IGKGSFGQVV174 KAYDRVEQEW184 VAIKIIKNKK 194 AFLNQAQIEV204 RLLELMNKHD214 TEMKYYIVHL224 KRHFMFRNHL234 CLVFEMLSYN 244 LYDLLRNTNF254 RGVSLNLTRK264 FAQQMCTALL274 FLATPELSII284 HCDLKPENIL 294 LCNPKRSAIK304 IVDFGSSCQL314 GQRIYQIQSR325 FYRSPEVLLG335 MPYDLAIDMW 345 SLGCILVEMH355 TGEPLFSGAN365 EVDQMNKIVE375 VLGIPPAHIL385 DQAPKARKFF 395 EKLPDGTWNL405 KKTKDGKREY415 KPPGTRKLHN425 ILGVETGGPG435 GRRAGESGHT 445 VADYLKFKDL455 ILRMLDYDPK465 TRIQPYYALQ475 HSFFKK
|
|||||
|
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
|
|||||
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 DNYDYIVKNG152 EKWMDRYEID162 SLIGKGSFGQ172 VVKAYDRVEQ182 EWVAIKIIKN 192 KKAFLNQAQI202 EVRLLELMNK212 HDTEMKYYIV222 HLKRHFMFRN232 HLCLVFEMLS 242 YNLYDLLRNT252 NFRGVSLNLT262 RKFAQQMCTA272 LLFLATPELS282 IIHCDLKPEN 292 ILLCNPKRSA302 IKIVDFGSSC312 QLGQRIYQIQ323 SRFYRSPEVL333 LGMPYDLAID 343 MWSLGCILVE353 MHTGEPLFSG363 ANEVDQMNKI373 VEVLGIPPAH383 ILDQAPKARK 393 FFEKLPDGTW403 NLKKTREYKP417 PGTRKLHNIL427 GVETGGPGGR437 RAGESGHTVA 447 DYLKFKDLIL457 RMLDYDPKTR467 IQPYYALQHS477 FFKK
|
|||||
|
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
|
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. |
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.