Cryo-EM structure of CAK modified by covalent inhibitor SY-1365
Resolution: 2.4 Å
EM Method: Single-particle
Fitted PDBs: 8s0r
Q-score: 0.596
Jones T, Feng J, Koh AF, Cronin NB, Kotecha A, Marineau J, Greber BJ, Taatjes D
To Be Published
- ~{n}-[(1~{s},3~{r})-3-[[5-chloranyl-4-(1~{h}-indol-3-yl)pyrimidin-2-yl]amino]-1-methyl-cyclohexyl]-5-[4-(dimethylamino)butanoylamino]pyridine-2-carboxamide (589 Da, Ligand)
- Water (18 Da, Ligand)
- Cyclin-h (37 kDa, Protein from Homo sapiens)
- Cdk-activating kinase (85 kDa, Complex from Homo sapiens)
- Cyclin-dependent kinase 7 (39 kDa, Protein from Homo sapiens)
- Cdk-activating kinase assembly factor mat1 (10 kDa, Protein from Homo sapiens)
Cryo-EM structure of CAK in complex with SY-5609
Resolution: 2.3 Å
EM Method: Single-particle
Fitted PDBs: 8s0t
Q-score: 0.619
Jones T, Feng J, Koh AF, Cronin NB, Kotecha A, Marineau JJ, Greber BJ, Taatjes D
To Be Published
- 7-dimethylphosphoryl-3-[2-[[(3~{s})-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{h}-indole-6-carbonitrile (490 Da, Ligand)
- Water (18 Da, Ligand)
- Cyclin-h (37 kDa, Protein from Homo sapiens)
- Cdk-activating kinase (85 kDa, Complex from Homo sapiens)
- Cyclin-dependent kinase 7 (39 kDa, Protein from Homo sapiens)
- Cdk-activating kinase assembly factor mat1 (10 kDa, Protein from Homo sapiens)
Cryo-EM structure of CAK in complex with inhibitor BS-181
Resolution: 1.9 Å
EM Method: Single-particle
Fitted PDBs: 8p6w
Q-score: 0.727
Cushing VI, Koh AF, Feng J, Jurgaityte K, Bondke A, Kroll SHB, Barbazanges M, Scheiper B, Bahl AK, Barrett AGM, Ali S, Kotecha A, Greber BJ
Nat Commun (2024) 15 pp. 2265-2265 [ Pubmed: 38480681 DOI: doi:10.1038/s41467-024-46375-9 ]
- Water (18 Da, Ligand)
- Cyclin-h (37 kDa, Protein from Homo sapiens)
- ~{n}5-(6-azanylhexyl)-~{n}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine (380 Da, Ligand)
- Cdk-activating kinase (85 kDa, Complex from Homo sapiens)
- Cyclin-dependent kinase 7 (39 kDa, Protein from Homo sapiens)
- Cdk-activating kinase assembly factor mat1 (10 kDa, Protein from Homo sapiens)
Cryo-EM structure of CAK in complex with inhibitor BS-194
Resolution: 1.9 Å
EM Method: Single-particle
Fitted PDBs: 8p6x
Q-score: 0.695
Cushing VI, Koh AF, Feng J, Jurgaityte K, Bondke A, Kroll SHB, Barbazanges M, Scheiper B, Bahl AK, Barrett AGM, Ali S, Kotecha A, Greber BJ
Nat Commun (2024) 15 pp. 2265-2265 [ Pubmed: 38480681 DOI: doi:10.1038/s41467-024-46375-9 ]
- (2s,3s)-3-{[7-(benzylamino)-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}butane-1,2,4-triol (385 Da, Ligand)
- Water (18 Da, Ligand)
- Cyclin-h (37 kDa, Protein from Homo sapiens)
- Cdk-activating kinase (85 kDa, Complex from Homo sapiens)
- Cyclin-dependent kinase 7 (39 kDa, Protein from Homo sapiens)
- Cdk-activating kinase assembly factor mat1 (10 kDa, Protein from Homo sapiens)
Cryo-EM structure of CAK in complex with inhibitor ICEC0510-R
Resolution: 2.1 Å
EM Method: Single-particle
Fitted PDBs: 8p6z
Q-score: 0.687
Cushing VI, Koh AF, Feng J, Jurgaityte K, Bondke A, Kroll SHB, Barbazanges M, Scheiper B, Bahl AK, Barrett AGM, Ali S, Kotecha A, Greber BJ
Nat Commun (2024) 15 pp. 2265-2265 [ Pubmed: 38480681 DOI: doi:10.1038/s41467-024-46375-9 ]
- Water (18 Da, Ligand)
- Cyclin-h (37 kDa, Protein from Homo sapiens)
- Cdk-activating kinase (85 kDa, Complex from Homo sapiens)
- N7-(phenylmethyl)-3-propan-2-yl-n5-[(3r)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine (350 Da, Ligand)
- Cyclin-dependent kinase 7 (39 kDa, Protein from Homo sapiens)
- Cdk-activating kinase assembly factor mat1 (10 kDa, Protein from Homo sapiens)
Cryo-EM structure of CAK in complex with inhibitor ICEC0510-S
Resolution: 2.0 Å
EM Method: Single-particle
Fitted PDBs: 8p70
Q-score: 0.68
Cushing VI, Koh AF, Feng J, Jurgaityte K, Bondke A, Kroll SHB, Barbazanges M, Scheiper B, Bahl AK, Barrett AGM, Ali S, Kotecha A, Greber BJ
Nat Commun (2024) 15 pp. 2265-2265 [ Pubmed: 38480681 DOI: doi:10.1038/s41467-024-46375-9 ]
- Water (18 Da, Ligand)
- Cyclin-h (37 kDa, Protein from Homo sapiens)
- Cdk-activating kinase (85 kDa, Complex from Homo sapiens)
- N7-(phenylmethyl)-3-propan-2-yl-n5-[(3s)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine (350 Da, Ligand)
- Cyclin-dependent kinase 7 (39 kDa, Protein from Homo sapiens)
- Cdk-activating kinase assembly factor mat1 (10 kDa, Protein from Homo sapiens)
Cryo-EM structure of CAK in complex with inhibitor ICEC0574
Resolution: 2.0 Å
EM Method: Single-particle
Fitted PDBs: 8p71
Q-score: 0.678
Cushing VI, Koh AF, Feng J, Jurgaityte K, Bondke A, Kroll SHB, Barbazanges M, Scheiper B, Bahl AK, Barrett AGM, Ali S, Kotecha A, Greber BJ
Nat Commun (2024) 15 pp. 2265-2265 [ Pubmed: 38480681 DOI: doi:10.1038/s41467-024-46375-9 ]
- Water (18 Da, Ligand)
- Cyclin-h (37 kDa, Protein from Homo sapiens)
- Cdk-activating kinase (85 kDa, Complex from Homo sapiens)
- (3r,4s)-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol (366 Da, Ligand)
- Cyclin-dependent kinase 7 (39 kDa, Protein from Homo sapiens)
- Cdk-activating kinase assembly factor mat1 (10 kDa, Protein from Homo sapiens)
Cryo-EM structure of CAK in complex with inhibitor ICEC0768
Resolution: 1.9 Å
EM Method: Single-particle
Fitted PDBs: 8p72
Q-score: 0.692
Cushing VI, Koh AF, Feng J, Jurgaityte K, Bondke A, Kroll SHB, Barbazanges M, Scheiper B, Bahl AK, Barrett AGM, Ali S, Kotecha A, Greber BJ
Nat Commun (2024) 15 pp. 2265-2265 [ Pubmed: 38480681 DOI: doi:10.1038/s41467-024-46375-9 ]
- Water (18 Da, Ligand)
- Cyclin-h (37 kDa, Protein from Homo sapiens)
- Cdk-activating kinase (85 kDa, Complex from Homo sapiens)
- Cyclin-dependent kinase 7 (39 kDa, Protein from Homo sapiens)
- ~{n}7-(phenylmethyl)-~{n}5-[(3~{s})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine (364 Da, Ligand)
- Cdk-activating kinase assembly factor mat1 (10 kDa, Protein from Homo sapiens)
Cryo-EM structure of CAK in complex with inhibitor ICEC0829
Resolution: 2.0 Å
EM Method: Single-particle
Fitted PDBs: 8p73
Q-score: 0.683
Cushing VI, Koh AF, Feng J, Jurgaityte K, Bondke A, Kroll SHB, Barbazanges M, Scheiper B, Bahl AK, Barrett AGM, Ali S, Kotecha A, Greber BJ
Nat Commun (2024) 15 pp. 2265-2265 [ Pubmed: 38480681 DOI: doi:10.1038/s41467-024-46375-9 ]
- (3s,4s)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol (410 Da, Ligand)
- Cyclin-h (37 kDa, Protein from Homo sapiens)
- Water (18 Da, Ligand)
- (3r,4r)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol (410 Da, Ligand)
- Cdk-activating kinase (85 kDa, Complex from Homo sapiens)
- Cyclin-dependent kinase 7 (39 kDa, Protein from Homo sapiens)
- Cdk-activating kinase assembly factor mat1 (10 kDa, Protein from Homo sapiens)
Cryo-EM structure of CAK in complex with inhibitor ICEC0880 (ring-up conformation)
Resolution: 2.2 Å
EM Method: Single-particle
Fitted PDBs: 8p74
Q-score: 0.662
Cushing VI, Koh AF, Feng J, Jurgaityte K, Bondke A, Kroll SHB, Barbazanges M, Scheiper B, Bahl AK, Barrett AGM, Ali S, Kotecha A, Greber BJ
Nat Commun (2024) 15 pp. 2265-2265 [ Pubmed: 38480681 DOI: doi:10.1038/s41467-024-46375-9 ]
- Water (18 Da, Ligand)
- Cyclin-h (37 kDa, Protein from Homo sapiens)
- (2s,3s)-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol (464 Da, Ligand)
- Cdk-activating kinase (85 kDa, Complex from Homo sapiens)
- Cyclin-dependent kinase 7 (39 kDa, Protein from Homo sapiens)
- Cdk-activating kinase assembly factor mat1 (10 kDa, Protein from Homo sapiens)