5DLQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dlq by Molmil](/molmil-images/mine/5dlq) | Crystal structure of RanGTP-Exportin 4-eIF5A complex | Descriptor: | Eukaryotic translation initiation factor 5A-1, Exportin-4, GTP-binding nuclear protein Ran, ... | Authors: | Aksu, M, Trakhanov, S, Gorlich, D. | Deposit date: | 2015-09-07 | Release date: | 2016-06-22 | Last modified: | 2016-06-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure of the exportin Xpo4 in complex with RanGTP and the hypusine-containing translation factor eIF5A. Nat Commun, 7, 2016
|
|
5DMR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dmr by Molmil](/molmil-images/mine/5dmr) | |
5DX4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dx4 by Molmil](/molmil-images/mine/5dx4) | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide, Bromodomain-containing protein 4, ... | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | Deposit date: | 2015-09-23 | Release date: | 2016-01-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem., 59, 2016
|
|
5DYG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dyg by Molmil](/molmil-images/mine/5dyg) | Structure of p97 N-D1 L198W mutant in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase | Authors: | Tang, W.K, Xia, D. | Deposit date: | 2015-09-24 | Release date: | 2016-02-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Role of the D1-D2 Linker of Human VCP/p97 in the Asymmetry and ATPase Activity of the D1-domain. Sci Rep, 6, 2016
|
|
6EHT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eht by Molmil](/molmil-images/mine/6eht) | Modulation of PCNA sliding surface by p15PAF suggests a suppressive mechanism for cisplatin-induced DNA lesion bypass by pol eta holoenzyme | Descriptor: | DNA (5'-D(P*AP*TP*AP*CP*GP*AP*TP*GP*GP*G)-3'), DNA (5'-D(P*CP*CP*CP*AP*TP*CP*GP*TP*AP*T)-3'), PCNA-associated factor, ... | Authors: | De March, M, Barrera-Vilarmau, S, Mentegari, E, Merino, N, Bressan, E, Maga, G, Crehuet, R, Onesti, S, Blanco, F.J, De Biasio, A. | Deposit date: | 2017-09-15 | Release date: | 2018-08-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | p15PAF binding to PCNA modulates the DNA sliding surface. Nucleic Acids Res., 46, 2018
|
|
6ERG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6erg by Molmil](/molmil-images/mine/6erg) | Complex of XLF and heterodimer Ku bound to DNA | Descriptor: | DNA (21-MER), DNA (34-MER), Non-homologous end-joining factor 1, ... | Authors: | Nemoz, C, Legrand, P, Ropars, V, Charbonnier, J.B. | Deposit date: | 2017-10-18 | Release date: | 2018-10-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | XLF and APLF bind Ku80 at two remote sites to ensure DNA repair by non-homologous end joining. Nat. Struct. Mol. Biol., 25, 2018
|
|
5E7I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5e7i by Molmil](/molmil-images/mine/5e7i) | |
5DLX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dlx by Molmil](/molmil-images/mine/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
|
|
6DO2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6do2 by Molmil](/molmil-images/mine/6do2) | Crystal structure of human GRP78 in complex with 7-deaza-2'-C-methyladenosine | Descriptor: | 7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Endoplasmic reticulum chaperone BiP | Authors: | Ferrie, R.P, Chen, Y, Antoshchenko, T, Cooney, O.M, Huang, Y, Park, H.W. | Deposit date: | 2018-06-08 | Release date: | 2019-06-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of human GRP78 in complex with 7-deaza-2'-C-methyladenosine To Be Published
|
|
6DQ4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dq4 by Molmil](/molmil-images/mine/6dq4) | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR GSK-J1 | Descriptor: | 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | 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 (1.392 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
|
|
6DW7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dw7 by Molmil](/molmil-images/mine/6dw7) | SAMHD1 without Catalytic Nucleotides | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, GLYCINE, ... | 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 (2.5 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
|
|
6DQ9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dq9 by Molmil](/molmil-images/mine/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
|
|
6DQD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dqd by Molmil](/molmil-images/mine/6dqd) | |
5EI4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ei4 by Molmil](/molmil-images/mine/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
|
|
6E94
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6e94 by Molmil](/molmil-images/mine/6e94) | Crystal Structure of ZBTB38 C-terminal Zinc Fingers 6-9 K1055R in complex with methylated DNA | Descriptor: | DNA (5'-D(*GP*CP*AP*CP*TP*CP*AP*TP*(DCM)P*GP*GP*(DCM)P*GP*CP*AP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*TP*GP*(DCM)P*GP*CP*(DCM)P*GP*AP*TP*GP*AP*GP*TP*GP*C)-3'), ZINC ION, ... | Authors: | Hudson, N.O, Whitby, F.G, Buck-Koehntop, B.A. | Deposit date: | 2018-07-31 | Release date: | 2018-11-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.594 Å) | Cite: | Structural insights into methylated DNA recognition by the C-terminal zinc fingers of the DNA reader protein ZBTB38. J. Biol. Chem., 293, 2018
|
|
6EOC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eoc by Molmil](/molmil-images/mine/6eoc) | Crystal structure of AMPylated GRP78 in apo form (Crystal form 2) | Descriptor: | 78 kDa glucose-regulated protein, CITRATE ANION, SULFATE ION | Authors: | Yan, Y, Preissler, S, Ron, D, Read, R.J. | Deposit date: | 2017-10-09 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | AMPylation targets the rate-limiting step of BiP's ATPase cycle for its functional inactivation. Elife, 6, 2017
|
|
6ERH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6erh by Molmil](/molmil-images/mine/6erh) | Complex of XLF and heterodimer Ku bound to DNA | Descriptor: | DNA (21-MER), DNA (34-MER), Non-homologous end-joining factor 1, ... | Authors: | Nemoz, C, Legrand, P, Ropars, V, Charbonnier, J.B. | Deposit date: | 2017-10-18 | Release date: | 2018-10-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | XLF and APLF bind Ku80 at two remote sites to ensure DNA repair by non-homologous end joining. Nat. Struct. Mol. Biol., 25, 2018
|
|
5EIS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5eis by Molmil](/molmil-images/mine/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
|
|
6EOF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eof by Molmil](/molmil-images/mine/6eof) | Crystal structure of AMPylated GRP78 in ADP state | Descriptor: | 78 kDa glucose-regulated protein, ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Yan, Y, Preissler, S, Read, R.J, Ron, D. | Deposit date: | 2017-10-09 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | AMPylation targets the rate-limiting step of BiP's ATPase cycle for its functional inactivation. Elife, 6, 2017
|
|
6DQB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dqb by Molmil](/molmil-images/mine/6dqb) | LINKED KDM5A JMJ DOMAIN FORMING COVALENT BOND TO INHIBITOR N71 i.e. 2-((3-(4-(dimethylamino)but-2-enamido)phenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid | Descriptor: | 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, ... | 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 (1.791 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
|
|
5EGU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5egu by Molmil](/molmil-images/mine/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
|
|
6DAI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dai by Molmil](/molmil-images/mine/6dai) | Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | Descriptor: | 6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methylindoline, DIMETHYL SULFOXIDE, WD repeat-containing protein 5 | Authors: | Phan, J, Fesik, S.W. | Deposit date: | 2018-05-01 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design. J. Med. Chem., 61, 2018
|
|
6DWJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dwj by Molmil](/molmil-images/mine/6dwj) | SAMHD1 Bound to Vidarabine-TP in the Catalytic Pocket | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-amine, 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: | 2018-10-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 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
|
|
5D3P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5d3p by Molmil](/molmil-images/mine/5d3p) | First bromodomain of BRD4 bound to inhibitor XD41 | Descriptor: | 1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide, Bromodomain-containing protein 4, NICKEL (II) ION | Authors: | Wohlwend, D, Huegle, M. | Deposit date: | 2015-08-06 | Release date: | 2016-01-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1). J.Med.Chem., 59, 2016
|
|
5D26
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5d26 by Molmil](/molmil-images/mine/5d26) | First bromodomain of BRD4 bound to inhibitor XD28 | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | Authors: | Wohlwend, D, Huegle, M. | Deposit date: | 2015-08-05 | Release date: | 2016-01-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1). J.Med.Chem., 59, 2016
|
|