6HKN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hkn by Molmil](/molmil-images/mine/6hkn) | Crystal structure of Compound 35 with ERK5 | Descriptor: | Mitogen-activated protein kinase 7, [2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone | Authors: | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | Deposit date: | 2018-09-07 | Release date: | 2019-02-27 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5. J. Med. Chem., 62, 2019
|
|
6HKM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hkm by Molmil](/molmil-images/mine/6hkm) | Crystal structure of Compound 1 with ERK5 | Descriptor: | Mitogen-activated protein kinase 7, [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone | Authors: | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | Deposit date: | 2018-09-07 | Release date: | 2019-02-27 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5. J. Med. Chem., 62, 2019
|
|
7APL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7apl by Molmil](/molmil-images/mine/7apl) | |
7APM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7apm by Molmil](/molmil-images/mine/7apm) | tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL. | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-10-18 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
7A4X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a4x by Molmil](/molmil-images/mine/7a4x) | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with dimethyl sulfoxide | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Nguyen, D, Nguyen, T.X.P, Heine, A, Klebe, G. | Deposit date: | 2020-08-20 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
|
|
7ADN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7adn by Molmil](/molmil-images/mine/7adn) | apo tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant | Descriptor: | FORMIC ACID, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Nguyen, D, You, S, Heine, A, Klebe, G. | Deposit date: | 2020-09-15 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
|
|
7A3V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a3v by Molmil](/molmil-images/mine/7a3v) | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with 3-hydroxysulfolane | Descriptor: | 1,2-ETHANEDIOL, 3-hydroxythietane-1,1-dioxide, GLYCEROL, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-18 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
|
|
7A3X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a3x by Molmil](/molmil-images/mine/7a3x) | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with sulfolane | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-18 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
|
|
7A6D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a6d by Molmil](/molmil-images/mine/7a6d) | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-4,4-difluorocyclopentane-1,2-diol | Descriptor: | (1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-25 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
|
|
7A4K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a4k by Molmil](/molmil-images/mine/7a4k) | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with tetramethylene sulfoxide | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-19 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
|
|
7A0B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a0b by Molmil](/molmil-images/mine/7a0b) | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-3,4-dihydroxysulfolane | Descriptor: | (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-07 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
|
|
7A9E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a9e by Molmil](/molmil-images/mine/7a9e) | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with ethyl methyl sulfone | Descriptor: | 1,2-ETHANEDIOL, 1-methylsulfonylethane, GLYCEROL, ... | Authors: | Nguyen, D, You, S, Heine, A, Klebe, G. | Deposit date: | 2020-09-01 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
|
|
5JLX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jlx by Molmil](/molmil-images/mine/5jlx) | AntpHD with 15bp DNA duplex S-monothioated at Cytidine-8 | Descriptor: | DNA (5'-D(*AP*GP*AP*AP*AP*GP*CP*(C7S)P*AP*TP*TP*AP*GP*AP*G)-3'), DNA (5'-D(*TP*CP*TP*CP*TP*AP*AP*TP*GP*GP*CP*TP*TP*TP*C)-3'), Homeotic protein antennapedia, ... | Authors: | White, M.A, Zandarashvili, L, Iwahara, J, Nguyen, D. | Deposit date: | 2016-04-27 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.748 Å) | Cite: | Stereospecific Effects of Oxygen-to-Sulfur Substitution in DNA Phosphate on Ion Pair Dynamics and Protein-DNA Affinity. Chembiochem, 17, 2016
|
|
5JLW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jlw by Molmil](/molmil-images/mine/5jlw) | AntpHD with 15bp DNA duplex R-monothioated at Cytidine-8 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*AP*GP*AP*AP*AP*GP*CP*(C7R)P*AP*TP*TP*AP*GP*AP*G)-3'), DNA (5'-D(*TP*CP*TP*CP*TP*AP*AP*TP*GP*GP*CP*TP*TP*TP*C)-3'), ... | Authors: | White, M.A, Zandarashvili, L, Iwahara, J, Nguyen, D. | Deposit date: | 2016-04-27 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.088 Å) | Cite: | Stereospecific Effects of Oxygen-to-Sulfur Substitution in DNA Phosphate on Ion Pair Dynamics and Protein-DNA Affinity. Chembiochem, 17, 2016
|
|
1HA9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ha9 by Molmil](/molmil-images/mine/1ha9) | SOLUTION STRUCTURE OF THE SQUASH TRYPSIN INHIBITOR MCoTI-II, NMR, 30 STRUCTURES. | Descriptor: | TRYPSIN INHIBITOR II | Authors: | Heitz, A, Hernandez, J.-F, Gagnon, J, Hong, T.T, Pham, T.T.C, Nguyen, T.M, Le-Nguyen, D, Chiche, L. | Deposit date: | 2001-04-02 | Release date: | 2001-04-12 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Solution Structure of the Squash Trypsin Inhibitor Mcoti-II. A New Family for Cyclic Knottins Biochemistry, 40, 2001
|
|
2FZF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2fzf by Molmil](/molmil-images/mine/2fzf) | Hypothetical Protein Pfu-1136390-001 From Pyrococcus furiosus | Descriptor: | hypothetical protein | Authors: | Fu, Z.-Q, Liu, Z.-J, Lee, D, Kelley, L, Chen, L, Tempel, W, Shah, N, Horanyi, P, Lee, H.S, Habel, J, Dillard, B.D, Nguyen, D, Chang, S.-H, Zhang, H, Chang, J, Sugar, F.J, Poole, F.L, Jenney Jr, F.E, Adams, M.W.W, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2006-02-09 | Release date: | 2006-02-21 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Hypothetical Protein Pfu-1136390-001 From Pyrococcus furiosus To be published
|
|
2IT7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2it7 by Molmil](/molmil-images/mine/2it7) | |
2ETI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2eti by Molmil](/molmil-images/mine/2eti) | |
2XIY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2xiy by Molmil](/molmil-images/mine/2xiy) | Protein kinase Pim-1 in complex with fragment-2 from crystallographic fragment screen | Descriptor: | 2-HYDROXYMETHYL-BENZOIMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | Deposit date: | 2010-07-01 | Release date: | 2011-02-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
|
|
2XJ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2xj2 by Molmil](/molmil-images/mine/2xj2) | Protein kinase Pim-1 in complex with small molecule inhibitor | Descriptor: | (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | Deposit date: | 2010-07-01 | Release date: | 2011-02-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
|
|
2XJ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2xj0 by Molmil](/molmil-images/mine/2xj0) | Protein kinase Pim-1 in complex with fragment-4 from crystallographic fragment screen | Descriptor: | (E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID, PROTO-ONCOGENE SERINE/THREONINE PROTEIN KINASE PIM-1 | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | Deposit date: | 2010-07-01 | Release date: | 2011-02-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
|
|
2XJ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2xj1 by Molmil](/molmil-images/mine/2xj1) | Protein kinase Pim-1 in complex with small molecule inibitor | Descriptor: | (2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | Deposit date: | 2010-07-01 | Release date: | 2011-02-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
|
|
2XIZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2xiz by Molmil](/molmil-images/mine/2xiz) | Protein kinase Pim-1 in complex with fragment-3 from crystallographic fragment screen | Descriptor: | (E)-PYRIDIN-4-YL-ACRYLIC ACID, PROTO-ONCOGENE SERINE/THREONINE PROTEIN KINASE PIM-1 | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | Deposit date: | 2010-07-01 | Release date: | 2011-02-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
|
|
2XIX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2xix by Molmil](/molmil-images/mine/2xix) | Protein kinase Pim-1 in complex with fragment-1 from crystallographic fragment screen | Descriptor: | 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | Deposit date: | 2010-07-01 | Release date: | 2011-02-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
|
|
1A3F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1a3f by Molmil](/molmil-images/mine/1a3f) | PHOSPHOLIPASE A2 (PLA2) FROM NAJA NAJA VENOM | Descriptor: | PHOSPHOLIPASE A2 | Authors: | Segelke, B.W, Nguyen, D, Chee, R, Xuong, H.N, Dennis, E.A. | Deposit date: | 1998-01-21 | Release date: | 1998-04-29 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structures of two novel crystal forms of Naja naja naja phospholipase A2 lacking Ca2+ reveal trimeric packing. J.Mol.Biol., 279, 1998
|
|