Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T63220 | Target Info | |||
| Target Name | Activated CDC42 kinase 1 (ACK-1) | ||||
| Synonyms | Tyrosine kinase non-receptor protein 2; ACK1; ACK-1 | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | TNK2 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Phosphonotyrosine | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1CC(C(=O)O)N)OP(=O)(O)O | ||||
| InChI | 1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 | ||||
| InChIKey | DCWXELXMIBXGTH-QMMMGPOBSA-N | ||||
| PubChem Compound ID | 30819 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1U54 Crystal Structures of the Phosphorylated and Unphosphorylated Kinase Domains of the CDC42-associated Tyrosine Kinase ACK1 bound to AMP-PCP | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
QSLTCLIGEK
124 DLRLLEKLGD134 GVVRRGEWDA147 PSGKTVSVAV157 KCLAMDDFIR176 EVNAMHSLDH 186 RNLIRLYGVV196 LTPPMKMVTE206 LAPLGSLLDR216 LRKHQGHFLL226 GTLSRYAVQV 236 AEGMGYLESK246 RFIHRDLAAR256 NLLLATRDLV266 KIGDFGLMRA276 LPQNDDHVMQ 287 EHRVPFAWCA298 PESLKTRTFS308 HASDTWMFGV318 TLWEMFTYGQ328 EPWIGLNGSQ 338 ILHKIDKEGE348 RLPRPEDCPQ358 DIYNVMVQCW368 AHKPEDRPTF378 VALRDFLLEA 388 QP
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| PDB ID: 4EWH Co-crystal structure of ACK1 with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| PDB Sequence |
LTCLIGEKDL
126 RLLEKLGDGS136 FGVVRRGEWD146 APSGKTVSVA156 VKCLKPDVLS166 QPEAMDDFIR 176 EVNAMHSLDH186 RNLIRLYGVV196 LTPPMKMVTE206 LAPLGSLLDR216 LRKHQGHFLL 226 GTLSRYAVQV236 AEGMGYLESK246 RFIHRDLAAR256 NLLLATRDLV266 KIGDFGLMRA 276 LPQNDDHVMQ287 EHRKVPFAWC297 APESLKTRTF307 SHASDTWMFG317 VTLWEMFTYG 327 QEPWIGLNGS337 QILHKIDKEG347 ERLPRPEDCP357 QDIYNVMVQC367 WAHKPEDRPT 377 FVALRDFLLE387 AQP
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of the phosphorylated and unphosphorylated kinase domains of the Cdc42-associated tyrosine kinase ACK1. J Biol Chem. 2004 Oct 15;279(42):44039-45. | ||||
| REF 2 | Synthesis and optimization of substituted furo[2,3-d]-pyrimidin-4-amines and 7H-pyrrolo[2,3-d]pyrimidin-4-amines as ACK1 inhibitors. Bioorg Med Chem Lett. 2012 Oct 1;22(19):6212-7 | ||||
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