6DQ9
| Linked KDM5A JMJ Domain Bound to the Covalent Inhibitor N69 i.e. [2-((3-acrylamidophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid] | Descriptor: | 1,2-ETHANEDIOL, 2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.748 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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8INL
| LSD1 in complex with S2172 | Descriptor: | 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Niwa, H, Sato, S, Umehara, T. | Deposit date: | 2023-03-10 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | LSD1 in complex with S2172 To Be Published
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6DQD
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6A3C
| MVM NES mutant Nm12 in complex with CRM1-Ran-RanBP1 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Exportin-1, ... | Authors: | Sun, Q, Li, Y. | Deposit date: | 2018-06-15 | Release date: | 2019-06-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Cancer Therapy with Nanoparticle-Medicated Intracellular Expression of Peptide CRM1-Inhibitor. Int J Nanomedicine, 16, 2021
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5W8L
| Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 59 and NADH | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, ... | Authors: | Davies, D.R, Dranow, D.M. | Deposit date: | 2017-06-21 | Release date: | 2018-01-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH). J. Med. Chem., 60, 2017
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6DW3
| SAMHD1 Bound to Cytarabine-TP in the Catalytic Pocket | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 4-amino-1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | Deposit date: | 2018-06-26 | Release date: | 2018-10-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DWS
| Crystal structure of human GRP78 in complex with (2R,3R,4S,5R)-2-(6-amino-8-((2-chlorobenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | Descriptor: | 8-{[(2-chlorophenyl)methyl]amino}adenosine, Endoplasmic reticulum chaperone BiP, MAGNESIUM ION | Authors: | Chen, Y, Antoshchenko, T, Smil, D, Zepeda, C, Huang, Y, Park, H.W. | Deposit date: | 2018-06-27 | Release date: | 2019-07-03 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of human GRP78 in complex with (2R,3R,4S,5R)-2-(6-amino-8-((2-chlorobenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol To Be Published
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6DJC
| Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS645 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide} | Authors: | Ren, C, Zhou, M.M. | Deposit date: | 2018-05-25 | Release date: | 2018-07-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Spatially constrained tandem bromodomain inhibition bolsters sustained repression of BRD4 transcriptional activity for TNBC cell growth. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5WG6
| Human Polycomb Repressive Complex 2 in complex with GSK126 inhibitor | Descriptor: | 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide, Histone-lysine N-methyltransferase EZH2,Polycomb protein SUZ12 (E.C.2.1.1.43) chimera, Polycomb protein EED, ... | Authors: | Bratkowski, M.A, Liu, X. | Deposit date: | 2017-07-13 | Release date: | 2018-06-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.901 Å) | Cite: | An Evolutionarily Conserved Structural Platform for PRC2 Inhibition by a Class of Ezh2 Inhibitors. Sci Rep, 8, 2018
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6DL2
| BRD4 bromodomain 1 in complex with HYB157 | Descriptor: | 1,2-ETHANEDIOL, 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine, Bromodomain-containing protein 4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2018-05-31 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of QCA570 as an Exceptionally Potent and Efficacious Proteolysis Targeting Chimera (PROTAC) Degrader of the Bromodomain and Extra-Terminal (BET) Proteins Capable of Inducing Complete and Durable Tumor Regression. J. Med. Chem., 61, 2018
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7W3D
| Crystal structure of BRD4 bromodomain 1 (BD1) in complex with N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine | Descriptor: | Bromodomain-containing protein 4, N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine | Authors: | Park, T.H, Lee, B.I. | Deposit date: | 2021-11-25 | Release date: | 2022-09-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of BET specific bromodomain inhibitors with a novel scaffold. Bioorg.Med.Chem., 72, 2022
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7QBW
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8IDA
| Overall structure of the LAT1-4F2hc bound with tyrosine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4F2 cell-surface antigen heavy chain, Large neutral amino acids transporter small subunit 1, ... | Authors: | Yan, R.H, Li, Y.N, Shi, T.H. | Deposit date: | 2023-02-12 | Release date: | 2024-07-10 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Overall structure of the LAT1-4F2hc bound with tyrosine To Be Published
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6DQ5
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6DQE
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7W3L
| Crystal structure of LSD1 in complex with cis-4-Br-2,5-F2-PCPA (S1024) | Descriptor: | 3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Niwa, H, Sato, S, Umehara, T. | Deposit date: | 2021-11-25 | Release date: | 2022-09-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2 Acs Med.Chem.Lett., 13, 2022
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7QDL
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with I-BET567 | Descriptor: | (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2021-11-27 | Release date: | 2022-12-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Design, Synthesis, and Characterization of I-BET567, a Pan-Bromodomain and Extra Terminal (BET) Bromodomain Oral Candidate. J.Med.Chem., 65, 2022
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5W8H
| Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 11 | Descriptor: | 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Lukacs, C.M, Dranow, D.M. | Deposit date: | 2017-06-21 | Release date: | 2018-01-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH). J. Med. Chem., 60, 2017
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6DW5
| SAMHD1 Bound to Gemcitabine-TP in the Catalytic Pocket | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate), Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | Deposit date: | 2018-06-26 | Release date: | 2018-10-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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8JMX
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6DG1
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5WFU
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6DY7
| WDR5 in complex with a WIN site inhibitor | Descriptor: | DIMETHYL SULFOXIDE, N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine, SULFATE ION, ... | Authors: | Phan, J, Wang, F, Fesik, S.W. | Deposit date: | 2018-07-01 | Release date: | 2019-03-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity. Cell Rep, 26, 2019
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6A38
| MVM NS2 NES in complex with CRM1-Ran-RanBP1 | Descriptor: | 1,2-ETHANEDIOL, Exportin-1, GLYCEROL, ... | Authors: | Sun, Q, Li, Y. | Deposit date: | 2018-06-15 | Release date: | 2019-06-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Cancer Therapy with Nanoparticle-Medicated Intracellular Expression of Peptide CRM1-Inhibitor. Int J Nanomedicine, 16, 2021
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7QNZ
| human Lig1-DNA-PCNA complex reconstituted in absence of ATP | Descriptor: | ADENOSINE MONOPHOSPHATE, DNA ligase 1, Oligo13P, ... | Authors: | Blair, K, Tehseen, M, Raducanu, V.S, Shahid, T, Lancey, C, Cruehet, R, Hamdan, S, De Biasio, A. | Deposit date: | 2021-12-23 | Release date: | 2023-01-11 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (4.58 Å) | Cite: | Mechanism of human Lig1 regulation by PCNA in Okazaki fragment sealing. Nat Commun, 13, 2022
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