Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Structure of ULK1 bound to an inhibitor | PDB:4WNO | ||||
| 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | ULK1 Unc-51 like autophagy activating kinase in complex with inhibitor BTC | PDB:6MNH | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | Yes | [2] |
| PDB Sequence |
TETVGKFEFS
17 RKDLIGHGAF27 AVVFKGRHRE37 KHDLEVAVKC47 INKKNLAKSQ57 TLLGKEIKIL 67 KELKHENIVA77 LYDFQEMANV88 YLVMEYCNGG98 DLADYLHAMR108 TLSEDTIRLF 118 LQQIAGAMRL128 LHSKGIIHRD138 LKPQNILLSN148 SIRVKIADFG167 FARYLTLGSP 185 MYMAPEVIMA195 QHYDGKADLW205 SIGTIVYQCL215 TGKAPFQAAS225 PQDLRLFYEK 235 NKTLVPTIPR245 ETSAPLRQLL255 LALLQRNHKD265 RMDFDEFFHH275 PFLDASPSVR 285 KSPPV
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| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | ULK1 Unc-51 like autophagy activating kinase in complex with inhibitor BTC | PDB:6MNH | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | Yes | [2] |
| PDB Sequence |
TETVGKFEFS
17 RKDLIGHGAF27 AVVFKGRHRE37 KHDLEVAVKC47 INKKNLAKSQ57 TLLGKEIKIL 67 KELKHENIVA77 LYDFQEMANV88 YLVMEYCNGG98 DLADYLHAMR108 TLSEDTIRLF 118 LQQIAGAMRL128 LHSKGIIHRD138 LKPQNILLSN148 SIRVKIADFG167 FARYLTLGSP 185 MYMAPEVIMA195 QHYDGKADLW205 SIGTIVYQCL215 TGKAPFQAAS225 PQDLRLFYEK 235 NKTLVPTIPR245 ETSAPLRQLL255 LALLQRNHKD265 RMDFDEFFHH275 PFLDASPSVR 285 KSPPV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:48 or .A:57 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:88 or .A:89; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: PF-03814735 | Ligand Info | |||||
| Structure Description | Crystal structure of ULK1 in complexed with PF-03814735 | PDB:6QAS | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .34W or .34W2 or .34W3 or :334W;style chemicals stick;color identity;select .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:30 or .A:32 or .A:44 or .A:46 or .A:76 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:142 or .A:145 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~2~-(4-Aminophenyl)-N~4~-(5-Cyclopropyl-1h-Pyrazol-3-Yl)quinazoline-2,4-Diamine | Ligand Info | |||||
| Structure Description | Structure of ULK1 bound to an inhibitor | PDB:4WNO | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3RF or .3RF2 or .3RF3 or :33RF;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:28 or .A:30 or .A:44 or .A:46 or .A:76 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:142 or .A:143 or .A:145 or .A:164 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide | Ligand Info | |||||
| Structure Description | ULK1 Unc-51 like autophagy activating kinase in complex with inhibitor BTC | PDB:6MNH | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | Yes | [2] |
| PDB Sequence |
TETVGKFEFS
17 RKDLIGHGAF27 AVVFKGRHRE37 KHDLEVAVKC47 INKKNLAKSQ57 TLLGKEIKIL 67 KELKHENIVA77 LYDFQEMANV88 YLVMEYCNGG98 DLADYLHAMR108 TLSEDTIRLF 118 LQQIAGAMRL128 LHSKGIIHRD138 LKPQNILLSN148 SIRVKIADFG167 FARYLTLGSP 185 MYMAPEVIMA195 QHYDGKADLW205 SIGTIVYQCL215 TGKAPFQAAS225 PQDLRLFYEK 235 NKTLVPTIPR245 ETSAPLRQLL255 LALLQRNHKD265 RMDFDEFFHH275 PFLDASPSVR 285 KSPPV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JVD or .JVD2 or .JVD3 or :3JVD;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:30 or .A:44 or .A:46 or .A:63 or .A:76 or .A:92 or .A:93 or .A:94 or .A:95 or .A:142 or .A:143 or .A:145 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-({4-[(3-Aminopropyl)amino]-5-Iodopyrimidin-2-Yl}amino)phenyl]pyrrolidine-1-Carboxamide | Ligand Info | |||||
| Structure Description | Structure of ULK1 bound to a selective inhibitor | PDB:5CI7 | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .51W or .51W2 or .51W3 or :351W;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:30 or .A:44 or .A:46 or .A:76 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:142 or .A:145 or .A:164 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~2~-(1h-Benzimidazol-6-Yl)-N~4~-(5-Cyclobutyl-1h-Pyrazol-3-Yl)quinazoline-2,4-Diamine | Ligand Info | |||||
| Structure Description | Structure of ULK1 bound to a potent inhibitor | PDB:4WNP | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3RJ or .3RJ2 or .3RJ3 or :33RJ;style chemicals stick;color identity;select .A:22 or .A:23 or .A:30 or .A:44 or .A:46 or .A:76 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:102 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE22
3.274
GLY23
3.985
VAL30
3.153
ALA44
3.494
LYS46
3.789
VAL76
3.457
MET92
3.027
GLU93
1.860
TYR94
2.931
CYS95
2.310
ASN96
2.925
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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 | Idea2Data: Toward a New Paradigm for Drug Discovery. ACS Med Chem Lett. 2019 Feb 4;10(3):278-286. | ||||
| 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. | ||||
| REF 4 | Discovery and structure of a new inhibitor scaffold of the autophagy initiating kinase ULK1. Bioorg Med Chem. 2015 Sep 1;23(17):5483-8. | ||||
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