6KED
 
 | | BRD4 Bromodomain1 with an inhibitor | | Descriptor: | 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one, Bromodomain-containing protein 4 | | Authors: | Xiao, S, Li, Z, Chen, S, Zhou, B, Luo, C. | | Deposit date: | 2019-07-04 | | Release date: | 2020-07-08 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.548447 Å) | | Cite: | BRD4 Bromodomain1 with an inhibitor
To Be Published
|
|
6KEH
 | | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one | | Descriptor: | 6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one, Bromodomain-containing protein 4, FORMIC ACID | | Authors: | Lee, B.I, Park, T.H. | | Deposit date: | 2019-07-04 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.553 Å) | | Cite: | Synthesis and Structure-Activity Relationships of Aristoyagonine Derivatives as Brd4 Bromodomain Inhibitors with X-ray Co-Crystal Research.
Molecules, 26, 2021
|
|
6KEJ
 | | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one | | Descriptor: | 6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one, Bromodomain-containing protein 4, FORMIC ACID | | Authors: | Lee, B.I, Park, T.H. | | Deposit date: | 2019-07-04 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Synthesis and Structure-Activity Relationships of Aristoyagonine Derivatives as Brd4 Bromodomain Inhibitors with X-ray Co-Crystal Research.
Molecules, 26, 2021
|
|
6K22
 | |
6K72
 | | eIF2(aP) - eIF2B complex | | Descriptor: | Eukaryotic translation initiation factor 2 subunit 1, Eukaryotic translation initiation factor 2 subunit 2, Eukaryotic translation initiation factor 2 subunit 3, ... | | Authors: | Kashiwagi, K, Yokoyama, T, Ito, T. | | Deposit date: | 2019-06-05 | | Release date: | 2019-07-10 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Structural basis for eIF2B inhibition in integrated stress response.
Science, 364, 2019
|
|
6KGK
 | | LSD1-CoREST-S2101 five-membered ring adduct model | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Sato, S, Sengoku, S, Umehara, T, Yokoyama, S. | | Deposit date: | 2019-07-12 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors.
Chemmedchem, 15, 2020
|
|
6KDP
 | | Crystal structure of human DNMT3B-DNMT3L complex (II) | | Descriptor: | DNA (cytosine-5)-methyltransferase 3-like, DNA (cytosine-5)-methyltransferase 3B, FORMIC ACID, ... | | Authors: | Lin, C.-C, Chen, Y.-P, Yang, W.-Z, Shen, C.-K, Yuan, H.S. | | Deposit date: | 2019-07-02 | | Release date: | 2020-02-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Structural insights into CpG-specific DNA methylation by human DNA methyltransferase 3B.
Nucleic Acids Res., 48, 2020
|
|
6KEK
 | | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6-hydroxy-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one | | Descriptor: | 6-hydroxy-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one, Bromodomain-containing protein 4, FORMIC ACID | | Authors: | Lee, B.I, Park, T.H. | | Deposit date: | 2019-07-04 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.553 Å) | | Cite: | Synthesis and Structure-Activity Relationships of Aristoyagonine Derivatives as Brd4 Bromodomain Inhibitors with X-ray Co-Crystal Research.
Molecules, 26, 2021
|
|
6K9M
 | | Human LXR-beta in complex with an agonist | | Descriptor: | Oxysterols receptor LXR-beta, ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate | | Authors: | Zhang, Z, Zhou, H. | | Deposit date: | 2019-06-16 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of novel liver X receptor inverse agonists as lipogenesis inhibitors.
Eur.J.Med.Chem., 206, 2020
|
|
6KGL
 | | LSD1-CoREST-S2101 N5 adduct model | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Sato, S, Sengoku, S, Umehara, T, Yokoyama, S. | | Deposit date: | 2019-07-12 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors.
Chemmedchem, 15, 2020
|
|
6KG2
 | | Human MTHFD2 in complex with Compound 18 | | Descriptor: | Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, N-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1H-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide, ... | | Authors: | Suzuki, M, Matsui, Y, Ota, M, Kawai, J. | | Deposit date: | 2019-07-10 | | Release date: | 2019-11-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Discovery of a Potent, Selective, and Orally Available MTHFD2 Inhibitor (DS18561882) with in Vivo Antitumor Activity.
J.Med.Chem., 62, 2019
|
|
6KGR
 | | LSD1-FCPA-MPE N5 adduct model | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Niwa, H, Sato, S, Handa, N, Umehara, T. | | Deposit date: | 2019-07-12 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors.
Chemmedchem, 15, 2020
|
|
6K25
 | |
6K3A
 | |
6K71
 | | eIF2 - eIF2B complex | | Descriptor: | Eukaryotic translation initiation factor 2 subunit 1, Eukaryotic translation initiation factor 2 subunit 2, Eukaryotic translation initiation factor 2 subunit 3, ... | | Authors: | Kashiwagi, K, Yokoyama, T, Ito, T. | | Deposit date: | 2019-06-05 | | Release date: | 2019-07-10 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Structural basis for eIF2B inhibition in integrated stress response.
Science, 364, 2019
|
|
6K0R
 | | Ruvbl1-Ruvbl2 with truncated domain II in complex with phosphorylated Cordycepin | | Descriptor: | 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Zhang, W, Chen, L, Li, W, Ju, D, Huang, N, Zhang, E. | | Deposit date: | 2019-05-07 | | Release date: | 2020-05-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.502 Å) | | Cite: | Chemical perturbations reveal that RUVBL2 regulates the circadian phase in mammals.
Sci Transl Med, 12, 2020
|
|
6KDB
 | | Crystal structure of human DNMT3B-DNMT3L in complex with DNA containing CpGpT site | | Descriptor: | DNA (25-MER), DNA (cytosine-5)-methyltransferase 3-like, DNA (cytosine-5)-methyltransferase 3B, ... | | Authors: | Lin, C.-C, Chen, Y.-P, Yang, W.-Z, Shen, C.-K, Yuan, H.S. | | Deposit date: | 2019-07-01 | | Release date: | 2020-02-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.862 Å) | | Cite: | Structural insights into CpG-specific DNA methylation by human DNA methyltransferase 3B.
Nucleic Acids Res., 48, 2020
|
|
6KDT
 | | Crystal structure of human DNMT3B (Q772R)-DNMT3L complex | | Descriptor: | DNA (cytosine-5)-methyltransferase 3-like, DNA (cytosine-5)-methyltransferase 3B, FORMIC ACID, ... | | Authors: | Lin, C.-C, Chen, Y.-P, Yang, W.-Z, Shen, C.-K, Yuan, H.S. | | Deposit date: | 2019-07-02 | | Release date: | 2020-02-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Structural insights into CpG-specific DNA methylation by human DNA methyltransferase 3B.
Nucleic Acids Res., 48, 2020
|
|
6KGP
 | | LSD1-S2157 N5 adduct model | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2019-07-12 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors.
Chemmedchem, 15, 2020
|
|
5A19
 | | The structure of MAT2A in complex with PPNP. | | Descriptor: | (DIPHOSPHONO)AMINOPHOSPHONIC ACID, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Murray, B, Antonyuk, S.V, Marina, A, Lu, S.C, Mato, J.M, Hasnain, S.S, Rojas, A.L. | | Deposit date: | 2015-04-28 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Crystallography Captures Catalytic Steps in Human Methionine Adenosyltransferase Enzymes.
Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
5AD3
 | | Bivalent binding to BET bromodomains | | Descriptor: | 3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Waring, M.J, Chen, H, Rabow, A.A, Walker, G, Bobby, R, Boiko, S, Bradbury, R.H, Callis, R, Dale, I, Daniels, D, Flavell, L, Holdgate, G, Jowitt, T.A, Kikhney, A, McAlister, M, Ogg, D, Patel, J, Petteruti, P, Robb, G.R, Robers, M, Stratton, N, Svergun, D.I, Wang, W, Whittaker, D. | | Deposit date: | 2015-08-19 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Potent and Selective Bivalent Inhibitors of Bet Bromodomains
Nat.Chem.Biol., 12, 2016
|
|
4ZZZ
 | | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, GLYCEROL, POLY [ADP-RIBOSE] POLYMERASE 1, ... | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
|
|
5A3W
 | | Crystal structure of human PLU-1 (JARID1B) in complex with Pyridine-2, 6-dicarboxylic Acid (PDCA) | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, LYSINE-SPECIFIC DEMETHYLASE 5B, ... | | Authors: | Srikannathasan, V, Johansson, C, Gileadi, C, Kopec, J, Strain-Damerell, C, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2015-06-03 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
|
|
5ACY
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1-(2R,4S)-2-methyl-4-(phenylamino)-6-4-(piperidin-1-ylmethyl)phenyl-1,2,3,4- tetrahydroquinolin-1-yl-ethan-1-one | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C. | | Deposit date: | 2015-08-18 | | Release date: | 2015-10-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Autism-Like Syndrome is Induced by Pharmacological Suppression of Bet Proteins in Young Mice.
J.Exp.Med., 212, 2015
|
|
5A00
 | | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 1, SULFATE ION | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
|
|
