Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T00043 | Target Info | |||
| Target Name | HUMAN cyclin G-associated kinase (GAK) | ||||
| Synonyms | cyclin G associated kinase | ||||
| Gene Name | GAK | ||||
| Biochemical Class | Ser/Thr protein kinase family | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Gefitinib | Ligand Info | |||
| Canonical SMILES | COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4 | ||||
| InChI | 1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) | ||||
| InChIKey | XGALLCVXEZPNRQ-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 123631 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5Y80 Complex structure of cyclin G-associated kinase with gefitinib | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
SQSDFVGQTV
33 ELGELRLRVR43 RVLAEGGFAF53 VYEAQDVGSG63 REYALKRLLS73 NEEEKNRAII 83 QEVCFMKKLS93 GHPNIVQFCS103 AASIGKEESD113 TGQAEFLLLT123 ELCKGQLVEF 133 LKKMGPLSCD146 TVLKIFYQTC156 RAVQHMHRQK166 PPIIHRDLKV176 ENLLLSNQGT 186 IKLCDFGSAT196 TISHYPDYSW206 SAQRRALVEE216 EITRNTTPMY226 RTPEIIDLYS 236 NFPIGEKQDI246 WALGCILYLL256 CFRQHPFEDG266 AKLRIVNGKY276 SIPPHDTQYT 286 VFHSLIRAML296 QVNPEERLSI306 AEVVHQLQEI316 AAARNVNPKS326 PITELL |
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ARG44
4.748
LEU46
3.283
ALA47
4.210
VAL54
3.770
ALA67
3.600
LEU68
4.709
LYS69
3.329
GLU77
4.492
LYS78
4.324
ALA81
3.668
GLU85
3.480
VAL99
4.868
LEU121
4.040
THR123
3.994
GLU124
3.464
LEU125
3.700
CYS126
3.060
LYS127
3.393
GLY128
3.470
|
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| PDB ID: 5Y7Z Complex structure of cyclin G-associated kinase with gefitinib | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
SQSDFVGQTV
33 ELGELRLRVR43 RVLAEGGFAF53 VYEAQDVGSG63 REYALKRLLS73 NEEEKNRAII 83 QEVCFMKKLS93 GHPNIVQFCS103 AASIGKEESD113 TGQAEFLLLT123 ELCKGQLVEF 133 LKKMESRGPL143 SCDTVLKIFY153 QTCRAVQHMH163 RQKPPIIHRD173 LKVENLLLSN 183 QGTIKLCDFG193 SATTISHYPD203 YSWSAQRRAL213 VEEEITRNTT223 PMYRTPEIID 233 LYSNFPIGEK243 QDIWALGCIL253 YLLCFRQHPF263 EDGAKLRIVN273 GKYSIPPHDT 283 QYTVFHSLIR293 AMLQVNPEER303 LSIAEVVHQL313 QEIAAARNVN323 PKSPITELLE 333 QN
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural Basis for the Inhibition of Cyclin G-Associated Kinase by Gefitinib. ChemistryOpen. 2018 Sep 10;7(9):721-727. | ||||
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