5WFR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wfr by Molmil](/molmil-images/mine/5wfr) | Ligand-bound Ras:SOS:Ras complex | Descriptor: | GTPase HRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Sun, Q, Phan, J, Burns, M.C, Fesik, S.W. | Deposit date: | 2017-07-12 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling. Anal. Biochem., 548, 2018
|
|
5US4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5us4 by Molmil](/molmil-images/mine/5us4) | Crystal structure of human KRAS G12D mutant in complex with GDP | Descriptor: | GLYCEROL, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Tran, T, Kaplan, A, Stockwell, B.R, Tong, L. | Deposit date: | 2017-02-13 | Release date: | 2017-03-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Multivalent Small-Molecule Pan-RAS Inhibitors. Cell, 168, 2017
|
|
5UQW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uqw by Molmil](/molmil-images/mine/5uqw) | Crystal structure of human KRAS G12V mutant in complex with GDP | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | Authors: | Huang, C.S, Kaplan, A, Stockwell, B.R, Tong, L. | Deposit date: | 2017-02-08 | Release date: | 2017-03-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Multivalent Small-Molecule Pan-RAS Inhibitors. Cell, 168, 2017
|
|
5USJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5usj by Molmil](/molmil-images/mine/5usj) | Crystal Structure of human KRAS G12D mutant in complex with GDPNP | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | Authors: | Huang, C.S, Kaplan, A, Stockwell, B.R, Tong, L. | Deposit date: | 2017-02-13 | Release date: | 2017-03-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Multivalent Small-Molecule Pan-RAS Inhibitors. Cell, 168, 2017
|
|
6CPW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cpw by Molmil](/molmil-images/mine/6cpw) | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology | Descriptor: | (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Hruza, A, Hruza, A. | Deposit date: | 2018-03-14 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology. Bioorg. Med. Chem. Lett., 28, 2018
|
|
5L7Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l7y by Molmil](/molmil-images/mine/5l7y) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | Descriptor: | (4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2016-06-04 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.912 Å) | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
|
|
5L7W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l7w by Molmil](/molmil-images/mine/5l7w) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2016-06-04 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
|
|
5L7T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l7t by Molmil](/molmil-images/mine/5l7t) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | Descriptor: | (4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2016-06-03 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.983 Å) | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
|
|
1Q1V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1q1v by Molmil](/molmil-images/mine/1q1v) | |
3C4C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3c4c by Molmil](/molmil-images/mine/3c4c) | B-Raf Kinase in Complex with PLX4720 | Descriptor: | B-Raf proto-oncogene serine/threonine-protein kinase, N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide | Authors: | Zhang, K.Y.J, Wang, W. | Deposit date: | 2008-01-29 | Release date: | 2008-02-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity Proc.Natl.Acad.Sci.Usa, 105, 2008
|
|
2W5B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2w5b by Molmil](/molmil-images/mine/2w5b) | Human Nek2 kinase ATPgammaS-bound | Descriptor: | CHLORIDE ION, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ... | Authors: | Bayliss, R. | Deposit date: | 2008-12-08 | Release date: | 2008-12-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Insights Into the Conformational Variability and Regulation of Human Nek2 Kinase. J.Mol.Biol., 386, 2009
|
|
3JZO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3jzo by Molmil](/molmil-images/mine/3jzo) | Human MDMX liganded with a 12mer peptide (pDI) | Descriptor: | POTASSIUM ION, Protein Mdm4, pDI peptide (12mer) | Authors: | Schonbrunn, E, Phan, J. | Deposit date: | 2009-09-23 | Release date: | 2009-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-based design of high affinity peptides inhibiting the interaction of p53 with MDM2 and MDMX. J.Biol.Chem., 285, 2010
|
|
3MHJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3mhj by Molmil](/molmil-images/mine/3mhj) | Human tankyrase 2 - catalytic PARP domain in complex with 1-methyl-3-(trifluoromethyl)-5h-benzo[c][1,8]naphtyridine-6-one | Descriptor: | 1-methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-one, SULFATE ION, Tankyrase-2, ... | Authors: | Karlberg, T, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Kotenyova, T, Markova, N, Moche, M, Nordlund, P, Nyman, T, Persson, C, Siponen, M.I, Svensson, L, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2010-04-08 | Release date: | 2010-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors Nat.Biotechnol., 30, 2012
|
|
2Z3Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2z3y by Molmil](/molmil-images/mine/2z3y) | Crystal structure of Lysine-specific demethylase1 | Descriptor: | Lysine-specific histone demethylase 1, [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[7,8-DIMETHYL-2,4-DIOXO-5-(3-PHENYLPROPANOYL)-1,3,4,5-TETRAHYDROBENZO[G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE | Authors: | Mimasu, S, Sengoku, T, Umehara, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2007-06-08 | Release date: | 2008-01-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystal structure of histone demethylase LSD1 and tranylcypromine at 2.25A Biochem.Biophys.Res.Commun., 366, 2008
|
|
3JZQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3jzq by Molmil](/molmil-images/mine/3jzq) | |
3JZP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3jzp by Molmil](/molmil-images/mine/3jzp) | |
3MHK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3mhk by Molmil](/molmil-images/mine/3mhk) | Human tankyrase 2 - catalytic PARP domain in complex with 2-(2-pyridyl)-7,8-dihydro-5h-thiino[4,3-d]pyrimidin-4-ol | Descriptor: | 2-pyridin-2-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol, GLYCEROL, Tankyrase-2, ... | Authors: | Karlberg, T, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Kotenyova, T, Markova, N, Moche, M, Nordlund, P, Nyman, T, Persson, C, Siponen, M.I, Svensson, L, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2010-04-08 | Release date: | 2010-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors Nat.Biotechnol., 30, 2012
|
|
2YEX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2yex by Molmil](/molmil-images/mine/2yex) | Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | Descriptor: | 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A. | Deposit date: | 2011-03-31 | Release date: | 2012-03-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
|
|
2YER
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2yer by Molmil](/molmil-images/mine/2yer) | Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | Descriptor: | 1,2-ETHANEDIOL, 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A, Otterbein, L. | Deposit date: | 2011-03-30 | Release date: | 2012-03-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
|
|
3GUR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3gur by Molmil](/molmil-images/mine/3gur) | Crystal Structure of mu class glutathione S-transferase (GSTM2-2) in complex with glutathione and 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX) | Descriptor: | 1,2-ETHANEDIOL, GLUTATHIONE, Glutathione S-transferase Mu 2, ... | Authors: | Federici, L, Lo Sterzo, C, Di Matteo, A, Scaloni, F, Federici, G, Caccuri, A.M. | Deposit date: | 2009-03-30 | Release date: | 2009-10-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for the binding of the anticancer compound 6-(7-nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol to human glutathione s-transferases Cancer Res., 69, 2009
|
|
1ZQG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1zqg by Molmil](/molmil-images/mine/1zqg) | |
1ZQS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1zqs by Molmil](/molmil-images/mine/1zqs) | |
1ZQP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1zqp by Molmil](/molmil-images/mine/1zqp) | |
1ZQO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1zqo by Molmil](/molmil-images/mine/1zqo) | |
1ZQR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1zqr by Molmil](/molmil-images/mine/1zqr) | |