Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T58449 | Target Info | |||
| Target Name | Cyclin-dependent kinase 7 (CDK7) | ||||
| Synonyms | TFIIH basal transcription factor complex kinase subunit; Serine/threonine-protein kinase 1; P39 Mo15; MO15; Cell division protein kinase 7; CDKN7; CDK-activating kinase 1; CDK-activating kinase; CAK1; CAK; 39 kDa protein kinase | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CDK7 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | Crystal Structure of Human CDK7 | PDB:1UA2 | ||||
| Method | X-ray diffraction | Resolution | 3.02 Å | Mutation | Yes | [1] |
| PDB Sequence |
EKLDFLGEGQ
22 FATVYKARDK32 NTNQIVAIKK42 INRTALREIK64 LLQELSHPNI74 IGLLDAFGHK 84 SNISLVFDFM94 ETDLEVIIKD104 NSLVLTPSHI114 KAYMLMTLQG124 LEYLHQHWIL 134 HRDLKPNNLL144 LDENGVLKLA154 DFGLAKSFGS164 PNRAYHQVVT175 RWYRAPELLF 185 GARMYGVGVD195 MWAVGCILAE205 LLLRVPFLPG215 DSDLDQLTRI225 FETLGTPTEE 235 QWPDMCSLPD245 YVTFKSFPGI255 PLHHIFSAAG265 DDLLDLIQGL275 FLFNPCARIT 285 ATQALKMKYF295 SNRPGPTPGC305 QLPRPN
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LEU18
3.026
GLY19
3.922
GLU20
3.388
GLY21
3.214
GLN22
3.090
PHE23
3.193
ALA24
2.962
VAL26
3.278
ALA39
3.607
LYS41
2.937
ILE75
4.627
PHE91
3.944
|
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| Ligand Name: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Crystal Structure of Human CDK7 | PDB:1UA2 | ||||
| Method | X-ray diffraction | Resolution | 3.02 Å | Mutation | Yes | [1] |
| PDB Sequence |
EKLDFLGEGQ
22 FATVYKARDK32 NTNQIVAIKK42 INRTALREIK64 LLQELSHPNI74 IGLLDAFGHK 84 SNISLVFDFM94 ETDLEVIIKD104 NSLVLTPSHI114 KAYMLMTLQG124 LEYLHQHWIL 134 HRDLKPNNLL144 LDENGVLKLA154 DFGLAKSFGS164 PNRAYHQVVT175 RWYRAPELLF 185 GARMYGVGVD195 MWAVGCILAE205 LLLRVPFLPG215 DSDLDQLTRI225 FETLGTPTEE 235 QWPDMCSLPD245 YVTFKSFPGI255 PLHHIFSAAG265 DDLLDLIQGL275 FLFNPCARIT 285 ATQALKMKYF295 SNRPGPTPGC305 QLPRPN
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| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Structure of the human CDK-activating kinase | PDB:6XBZ | ||||
| Method | Electron microscopy | Resolution | 2.80 Å | Mutation | No | [2] |
| PDB Sequence |
KRYEKLDFLG
19 EGQFATVYKA29 RDKNTNQIVA39 IKKIKLAKDG54 INRTALREIK64 LLQELSHPNI 74 IGLLDAFGHK84 SNISLVFDFM94 ETDLEVIIKD104 NSLVLTPSHI114 KAYMLMTLQG 124 LEYLHQHWIL134 HRDLKPNNLL144 LDENGVLKLA154 DFGLAKSFGP165 NRAYTHQVVT 175 RWYRAPELLF185 GARMYGVGVD195 MWAVGCILAE205 LLLRVPFLPG215 DSDLDQLTRI 225 FETLGTPTEE235 QWPDMCSLPD245 YVTFKSFPGI255 PLHHIFSAAG265 DDLLDLIQGL 275 FLFNPCARIT285 ATQALKMKYF295 SNRPGPTPGC305 QLPRPNC
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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 .J:161 or .J:162 or .J:163 or .J:165 or .J:166 or .J:167 or .J:169 or .J:189; 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: N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)butanoylamino]benzamide | Ligand Info | |||||
| Structure Description | Structure of the human CAK in complex with THZ1 | PDB:6XD3 | ||||
| Method | Electron microscopy | Resolution | 3.30 Å | Mutation | No | [2] |
| PDB Sequence |
KRYEKLDFLG
19 EGQFATVYKA29 RDKNTNQIVA39 IKKIKLAKDG54 INRTALREIK64 LLQELSHPNI 74 IGLLDAFGHK84 SNISLVFDFM94 ETDLEVIIKD104 NSLVLTPSHI114 KAYMLMTLQG 124 LEYLHQHWIL134 HRDLKPNNLL144 LDENGVLKLA154 DFGLAKSFGP165 NRAYTHQVVT 175 RWYRAPELLF185 GARMYGVGVD195 MWAVGCILAE205 LLLRVPFLPG215 DSDLDQLTRI 225 FETLGTPTEE235 QWPDMCSLPD245 YVTFKSFPGI255 PLHHIFSAAG265 DDLLDLIQGL 275 FLFNPCARIT285 ATQALKMKYF295 SNRPGPTPGC305 QLPRPNC
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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 .V0G or .V0G2 or .V0G3 or :3V0G;style chemicals stick;color identity;select .J:18 or .J:19 or .J:20 or .J:21 or .J:26 or .J:39 or .J:41 or .J:75 or .J:91 or .J:92 or .J:93 or .J:94 or .J:95 or .J:96 or .J:97 or .J:144 or .J:154 or .J:155 or .J:310 or .J:311 or .J:312; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Samuraciclib | Ligand Info | |||||
| Structure Description | Cryo-EM structure of the human CAK bound to ICEC0942 at 2.5 Angstroms resolution | PDB:7B5O | ||||
| Method | Electron microscopy | Resolution | 2.50 Å | Mutation | No | [3] |
| PDB Sequence |
KRYEKLDFLG
19 EGQFATVYKA29 RDKNTNQIVA39 IKKIKLAKDG54 INRTALREIK64 LLQELSHPNI 74 IGLLDAFGHK84 SNISLVFDFM94 ETDLEVIIKD104 NSLVLTPSHI114 KAYMLMTLQG 124 LEYLHQHWIL134 HRDLKPNNLL144 LDENGVLKLA154 DFGLAKSFGS164 PNRAYTHQVV 174 TRWYRAPELL184 FGARMYGVGV194 DMWAVGCILA204 ELLLRVPFLP214 GDSDLDQLTR 224 IFETLGTPTE234 EQWPDMCSLP244 DYVTFKSFPG254 IPLHHIFSAA264 GDDLLDLIQG 274 LFLFNPCARI284 TATQALKMKY294 FSNRPGPTPG304 CQLPRPN
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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 .I74 or .I742 or .I743 or :3I74;style chemicals stick;color identity;select .J:18 or .J:26 or .J:39 or .J:41 or .J:75 or .J:91 or .J:92 or .J:93 or .J:94 or .J:95 or .J:96 or .J:97 or .J:100 or .J:141 or .J:142 or .J:144 or .J:154 or .J:155; 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: Phosphothiophosphoric acid-adenylate ester | Ligand Info | |||||
| Structure Description | Structure of the human CDK-activating kinase | PDB:6XBZ | ||||
| Method | Electron microscopy | Resolution | 2.80 Å | Mutation | No | [2] |
| PDB Sequence |
KRYEKLDFLG
19 EGQFATVYKA29 RDKNTNQIVA39 IKKIKLAKDG54 INRTALREIK64 LLQELSHPNI 74 IGLLDAFGHK84 SNISLVFDFM94 ETDLEVIIKD104 NSLVLTPSHI114 KAYMLMTLQG 124 LEYLHQHWIL134 HRDLKPNNLL144 LDENGVLKLA154 DFGLAKSFGP165 NRAYTHQVVT 175 RWYRAPELLF185 GARMYGVGVD195 MWAVGCILAE205 LLLRVPFLPG215 DSDLDQLTRI 225 FETLGTPTEE235 QWPDMCSLPD245 YVTFKSFPGI255 PLHHIFSAAG265 DDLLDLIQGL 275 FLFNPCARIT285 ATQALKMKYF295 SNRPGPTPGC305 QLPRPNC
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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 .AGS or .AGS2 or .AGS3 or :3AGS;style chemicals stick;color identity;select .J:18 or .J:19 or .J:20 or .J:21 or .J:22 or .J:23 or .J:24 or .J:26 or .J:39 or .J:41 or .J:75 or .J:91 or .J:92 or .J:93 or .J:94 or .J:141 or .J:142 or .J:144 or .J:155; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The crystal structure of human CDK7 and its protein recognition properties. Structure. 2004 Nov;12(11):2067-79. | ||||
| REF 2 | The cryoelectron microscopy structure of the human CDK-activating kinase. Proc Natl Acad Sci U S A. 2020 Sep 15;117(37):22849-22857. | ||||
| REF 3 | 2.5??-resolution structure of human CDK-activating kinase bound to the clinical inhibitor ICEC0942. Biophys J. 2021 Feb 16;120(4):677-686. | ||||
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