3R8V
 
 | | CDK2 in complex with inhibitor RC-1-135 | | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-03-24 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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3RJC
 | | CDK2 in complex with inhibitor L4-12 | | Descriptor: | Cyclin-dependent kinase 2, {4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-04-15 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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3R28
 | | CDK2 in complex with inhibitor KVR-1-140 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzamide, Cyclin-dependent kinase 2 | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-03-14 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
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3R7I
 | | CDK2 in complex with inhibitor KVR-1-74 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2-carbamoyl-4-nitrophenyl)amino]methyl}benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-03-22 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
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3SQQ
 | | CDK2 in complex with inhibitor RC-3-96 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-amino-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-07-06 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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5DLX
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxamide | | Descriptor: | Bromodomain-containing protein 4, N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide | | Authors: | Raux, B, Rebuffet, E, Betzi, S, Morelli, X. | | Deposit date: | 2015-09-07 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Protein-Protein Interaction Inhibition (2P2I)-Oriented Chemical Library Accelerates Hit Discovery.
Acs Chem.Biol., 11, 2016
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5DLZ
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]-N-({1-[(3-methylphe methyl]piperidin-4-yl}methyl)butanamide | | Descriptor: | Bromodomain-containing protein 4, N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide | | Authors: | Raux, B, Rebuffet, E, Betzi, S, Morelli, X. | | Deposit date: | 2015-09-07 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Protein-Protein Interaction Inhibition (2P2I)-Oriented Chemical Library Accelerates Hit Discovery.
Acs Chem.Biol., 11, 2016
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8OOJ
 | | Crystal structure of dCK C4S-S74E mutant in complex with EdC and UDP | | Descriptor: | 4-azanyl-1-[(2~{R},4~{S},5~{R})-5-ethynyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Saez-Ayala, M, Rebuffet, E, Betzi, S, Morelli, X. | | Deposit date: | 2023-04-05 | | Release date: | 2023-12-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 4'-Ethynyl-2'-Deoxycytidine (EdC) Preferentially Targets Lymphoma and Leukemia Subtypes by Inducing Replicative Stress.
Mol.Cancer Ther., 23, 2024
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5MQL
 | | Crystal structure of dCK mutant C3S in complex with masitinib and UDP | | Descriptor: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, Deoxycytidine kinase, MAGNESIUM ION, ... | | Authors: | Rebuffet, E, Hammam, K, Saez-Ayala, M, Gros, L, Lopez, S, Hajem, B, Humbert, M, Baudelet, E, Audebert, S, Betzi, S, Lugari, A, Combes, S, Pez, D, Letard, S, Mansfield, C, Moussy, A, de Sepulveda, P, Morelli, X, Dubreuil, P. | | Deposit date: | 2016-12-20 | | Release date: | 2017-11-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Dual protein kinase and nucleoside kinase modulators for rationally designed polypharmacology.
Nat Commun, 8, 2017
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5MQT
 | | Crystal structure of dCK mutant C3S in complex with imatinib and UDP | | Descriptor: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Deoxycytidine kinase, ... | | Authors: | Saez-Ayala, M, Rebuffet, E, Hammam, K, Gros, L, Lopez, S, Hajem, B, Humbert, M, Baudelet, E, Audebert, S, Betzi, S, Lugari, A, Combes, S, Pez, D, Letard, S, Mansfield, C, Moussy, A, de Sepulveda, P, Morelli, X, Dubreuil, P. | | Deposit date: | 2016-12-20 | | Release date: | 2017-11-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Dual protein kinase and nucleoside kinase modulators for rationally designed polypharmacology.
Nat Commun, 8, 2017
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5MQJ
 | | Crystal structure of dCK mutant C3S | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Deoxycytidine kinase, MAGNESIUM ION, ... | | Authors: | Saez-Ayala, M, Rebuffet, E, Hammam, K, Gros, L, Lopez, S, Hajem, B, Humbert, M, Baudelet, E, Audebert, S, Betzi, S, Lugari, A, Combes, S, Pez, D, Letard, S, Mansfield, C, Moussy, A, de Sepulveda, P, Morelli, X, Dubreuil, P. | | Deposit date: | 2016-12-20 | | Release date: | 2017-11-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Dual protein kinase and nucleoside kinase modulators for rationally designed polypharmacology.
Nat Commun, 8, 2017
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6FO5
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR #17 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide | | Authors: | Raux, B, Betzi, S. | | Deposit date: | 2018-02-06 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach.
J. Med. Chem., 61, 2018
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6FNX
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR F1 | | Descriptor: | 1,2-ETHANEDIOL, 7-ethyl-3-(phenylmethyl)purine-2,6-dione, Bromodomain-containing protein 4 | | Authors: | Raux, B, Betzi, S. | | Deposit date: | 2018-02-05 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach.
J. Med. Chem., 61, 2018
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7Q3F
 | | Bromodomain-containing 4 BD1 in complex with the inhibitor CRCM5484 | | Descriptor: | 2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)ethanamide, Bromodomain-containing protein 4 | | Authors: | Carrasco, K, Betzi, S, Morelli, X. | | Deposit date: | 2021-10-27 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | CRCM5484: A BET-BDII Selective Compound with Differential Anti-leukemic Drug Modulation
J.Med.Chem., 65, 2022
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7Q5O
 | | Bromodomain-containing 2 BD2 in complex with the inhibitor CRCM5484 | | Descriptor: | 1,2-ETHANEDIOL, 2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)ethanamide, Bromodomain-containing protein 2 | | Authors: | Carrasco, K, Betzi, S, Morelli, X. | | Deposit date: | 2021-11-04 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.519 Å) | | Cite: | CRCM5484: A BET-BDII Selective Compound with Differential Anti-leukemic Drug Modulation
J.Med.Chem., 65, 2022
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5EGU
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-Butyl-8-(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-7-ethyl-3,7-dihydropurine-2,6-dione | | Descriptor: | 1,2-ETHANEDIOL, 3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | | Authors: | Raux, B, Rebuffet, E, Betzi, S, Priet, S, Morelli, X. | | Deposit date: | 2015-10-27 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
J.Med.Chem., 59, 2016
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5EI4
 | | First domain of human bromodomain BRD4 in complex with inhibitor 8-(5-Amino-1H-[1,2,4]triazol-3-ylsulfanylmethyl)-3-(4-chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione | | Descriptor: | 1,2-ETHANEDIOL, 8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | | Authors: | Raux, B, Rebuffet, E, Betzi, S, Morelli, X. | | Deposit date: | 2015-10-29 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
J.Med.Chem., 59, 2016
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5EIS
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-(4-Chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione | | Descriptor: | 1,2-ETHANEDIOL, 3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | | Authors: | Raux, B, Rebuffet, E, Betzi, S, Morelli, X. | | Deposit date: | 2015-10-30 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
J.Med.Chem., 59, 2016
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5GMJ
 | | Crystal Structure of GRASP55 GRASP domain in complex with JAM-B C-terminus | | Descriptor: | Golgi reassembly-stacking protein 2, Junctional adhesion molecule B | | Authors: | Shi, N, Shi, X, Morelli, X, Betzi, S, Huang, X. | | Deposit date: | 2016-07-14 | | Release date: | 2017-05-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.986 Å) | | Cite: | Genetic, structural, and chemical insights into the dual function of GRASP55 in germ cell Golgi remodeling and JAM-C polarized localization during spermatogenesis
PLoS Genet., 13, 2017
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5GMI
 | | Crystal Structure of GRASP55 GRASP domain in complex with JAM-C C-terminus | | Descriptor: | Golgi reassembly-stacking protein 2, Junctional adhesion molecule C | | Authors: | Shi, N, Shi, X, Morelli, X, Betzi, S, Huang, X. | | Deposit date: | 2016-07-14 | | Release date: | 2017-05-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Genetic, structural, and chemical insights into the dual function of GRASP55 in germ cell Golgi remodeling and JAM-C polarized localization during spermatogenesis
PLoS Genet., 13, 2017
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7R2T
 | | SYNJ2BP complex with a phosphorylated Vangl2 peptide at the P-1 position. | | Descriptor: | CALCIUM ION, GLYCEROL, Synaptojanin-2-binding protein,Annexin, ... | | Authors: | Carrasco, K, Cousido Siah, A, Gogl, G, Betzi, S, McEwen, A, Kostmann, C, Trave, G. | | Deposit date: | 2022-02-05 | | Release date: | 2023-05-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | SYNJ2BP PDZ domain in complex with a synthetic Vangl2 peptide.
To Be Published
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7R2M
 | | SYNJ2BP complex with a synthetic Vangl2 peptide (9mer). | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Carrasco, K, Cousido Siah, A, Gogl, G, Betzi, S, McEwen, A, Kostmann, C, Trave, G. | | Deposit date: | 2022-02-04 | | Release date: | 2023-05-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | SYNJ2BP PDZ domain in complex with a synthetic Vangl2 peptide.
To Be Published
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5GML
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7ZI1
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi1 inhibitor | | Descriptor: | Deoxycytidine kinase, N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide, SODIUM ION, ... | | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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7ZI3
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0642 inhibitor | | Descriptor: | 2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ... | | Authors: | Ben-Yaala, K, Saez-Ayala, M, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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