Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T79307 | Target Info | |||
| Target Name | Serine/threonine-protein kinase ULK1 (ULK1) | ||||
| Synonyms | hATG1; Unc-51-like kinase 1; KIAA0722; Autophagy-related protein 1 homolog; ATG1 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | ULK1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Phosphonothreonine | Ligand Info | |||
| Canonical SMILES | CC(C(C(=O)O)N)OP(=O)(O)O | ||||
| InChI | 1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 | ||||
| InChIKey | USRGIUJOYOXOQJ-GBXIJSLDSA-N | ||||
| PubChem Compound ID | 3246323 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4WNO Structure of ULK1 bound to an inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | Yes | [1] |
| PDB Sequence |
TETVGKFEFS
17 RKDLIGHGAF27 AVVFKGRHRA37 AHDLEVAVKC47 INKKNLAKSQ57 TLLGKEIKIL 67 KELKHENIVA77 LYDFQEMANS87 VYLVMEYCNG97 GDLADYLHAM107 RTLSEDTIRL 117 FLQQIAGAMR127 LLHSKGIIHR137 DLKPQNILLS147 NPAGRRANPN157 SIRVKIADFG 167 FARYLQSNMM177 AALCGSPMYM188 APEVIMSQHY198 DGKADLWSIG208 TIVYQCLTGK 218 APFQASSPQD228 LRLFYEKNKT238 LVPTIPRETS248 APLRQLLLAL258 LQRNHKDRMD 268 FDEFFHHPFL278 DA
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| PDB ID: 5CI7 Structure of ULK1 bound to a selective inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [2] |
| PDB Sequence |
PGRGGTETVG
12 KFEFSRKDLI22 GHGAFAVVFK32 GRHRAAHDLE42 VAVKCINKKN52 LAKSQTLLGK 62 EIKILKELKH72 ENIVALYDFQ82 EMANSVYLVM92 EYCNGGDLAD102 YLHAMRTLSE 112 DTIRLFLQQI122 AGAMRLLHSK132 GIIHRDLKPQ142 NILLSNPAGR152 RANPNSIRVK 162 IADFGFARYL172 QSNMMAALCG183 SPMYMAPEVI193 MSQHYDGKAD203 LWSIGTIVYQ 213 CLTGKAPFQA223 SSPQDLRLFY233 EKNKTLVPTI243 PRETSAPLRQ253 LLLALLQRNH 263 KDRMDFDEFF273 HHPFLD
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| PDB ID: 6QAS Crystal structure of ULK1 in complexed with PF-03814735 | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [3] |
| PDB Sequence |
TETVGKFEFS
17 RKDLIGHGAF27 AVVFKGRHRA37 AHDLEVAVKC47 INKKNLAKSQ57 TLLGKEIKIL 67 KELKHENIVA77 LYDFQEMANV88 YLVMEYCNGG98 DLADYLHAMR108 TLSEDTIRLF 118 LQQIAGAMRL128 LHSKGIIHRD138 LKPQNILLSN148 PAGRRANPNS158 IRVKIADFGF 168 ARYLQSNMMA178 ALCGSPMYMA189 PEVIMSQHYD199 GKADLWSIGT209 IVYQCLTGKA 219 PFQASSPQDL229 RLFYEKNKTL239 VPTIPRETSA249 PLRQLLLALL259 QRNHKDRMDF 269 DEFFHHPFLD279 AS
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| PDB ID: 4WNP Structure of ULK1 bound to a potent inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | Yes | [1] |
| PDB Sequence |
GTETVGKFEF
16 SRKDLIGHGA26 FAVVFKGRHR36 AAHDLEVAVK46 CINKKNLAKS56 QTLLGKEIKI 66 LKELKHENIV76 ALYDFQEMAN86 SVYLVMEYCN96 GGDLADYLHA106 MRTLSEDTIR 116 LFLQQIAGAM126 RLLHSKGIIH136 RDLKPQNILL146 SNPAGRRANP156 NSIRVKIADF 166 GFARYLQSNM176 MAALCGSPMY187 MAPEVIMSQH197 YDGKADLWSI207 GTIVYQCLTG 217 KAPFQASSPQ227 DLRLFYEKNK237 TLVPTIPRET247 SAPLRQLLLA257 LLQRNHKDRM 267 DFDEFFHHPF277 LDA
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure of the human autophagy initiating kinase ULK1 in complex with potent inhibitors. ACS Chem Biol. 2015 Jan 16;10(1):257-61. | ||||
| REF 2 | Discovery and structure of a new inhibitor scaffold of the autophagy initiating kinase ULK1. Bioorg Med Chem. 2015 Sep 1;23(17):5483-8. | ||||
| REF 3 | Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2). Biochem J. 2019 Mar 12;476(5):875-887. | ||||
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