2X7K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2x7k by Molmil](/molmil-images/mine/2x7k) | The crystal structure of PPIL1 in complex with cyclosporine A suggests a binding mode for SKIP | Descriptor: | CADMIUM ION, CYCLOSPORIN A, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE-LIKE 1, ... | Authors: | Stegmann, C.M, Luehrmann, R, Wahl, M.C. | Deposit date: | 2010-03-01 | Release date: | 2010-03-23 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | The Crystal Structure of Ppil1 Bound to Cyclosporine a Suggests a Binding Mode for a Linear Epitope of the Skip Protein. Plos One, 5, 2010
|
|
2XHC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2xhc by Molmil](/molmil-images/mine/2xhc) | |
2WFJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2wfj by Molmil](/molmil-images/mine/2wfj) | Atomic resolution crystal structure of the PPIase domain of human cyclophilin G in complex with cyclosporin A. | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, CYCLOSPORIN A, ... | Authors: | Stegmann, C.M, Sheldrick, G.M, Wahl, M.C. | Deposit date: | 2009-04-06 | Release date: | 2009-06-16 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (0.75 Å) | Cite: | The Thermodynamic Influence of Trapped Water Molecules on a Protein-Ligand Interaction. Angew.Chem.Int.Ed.Engl., 48, 2009
|
|
2WFI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2wfi by Molmil](/molmil-images/mine/2wfi) | |
2XHA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2xha by Molmil](/molmil-images/mine/2xha) | |
5IEX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5iex by Molmil](/molmil-images/mine/5iex) | Crystal structure of (R,S)-S-{4-[(5-Bromo-4-{[(2R,3R)-2-hydroxy-1-methylpropyl]oxy}- pyrimidin-2-yl)amino]phenyl}-S-cyclopropylsulfoximide bound to CDK2 | Descriptor: | (2R,3R)-3-[(5-bromo-2-{[4-(S-cyclopropylsulfonimidoyl)phenyl]amino}pyrimidin-4-yl)oxy]butan-2-ol, Cyclin-dependent kinase 2 | Authors: | Ayaz, P, Andres, D, Kwiatkowski, D.A, Kolbe, C, Lienau, P, Siemeister, G, Luecking, U, Stegmann, C.M. | Deposit date: | 2016-02-25 | Release date: | 2016-04-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Conformational Adaption May Explain the Slow Dissociation Kinetics of Roniciclib (BAY 1000394), a Type I CDK Inhibitor with Kinetic Selectivity for CDK2 and CDK9. Acs Chem.Biol., 11, 2016
|
|
5IF1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5if1 by Molmil](/molmil-images/mine/5if1) | Crystal structure apo CDK2/cyclin A | Descriptor: | Cyclin-A2, Cyclin-dependent kinase 2 | Authors: | Ayaz, P, Andres, D, Kwiatkowski, D.A, Kolbe, C, Lienau, P, Siemeister, G, Luecking, U, Stegmann, C.M. | Deposit date: | 2016-02-25 | Release date: | 2016-04-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Conformational Adaption May Explain the Slow Dissociation Kinetics of Roniciclib (BAY 1000394), a Type I CDK Inhibitor with Kinetic Selectivity for CDK2 and CDK9. Acs Chem.Biol., 11, 2016
|
|
5IEV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5iev by Molmil](/molmil-images/mine/5iev) | Crystal structure of BAY 1000394 (Roniciclib) bound to CDK2 | Descriptor: | Cyclin-dependent kinase 2, Roniciclib | Authors: | Ayaz, P, Andres, D, Kwiatkowski, D.A, Kolbe, C, Lienau, P, Siemeister, G, Luecking, U, Stegmann, C.M. | Deposit date: | 2016-02-25 | Release date: | 2016-04-27 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Conformational Adaption May Explain the Slow Dissociation Kinetics of Roniciclib (BAY 1000394), a Type I CDK Inhibitor with Kinetic Selectivity for CDK2 and CDK9. Acs Chem.Biol., 11, 2016
|
|
5IEY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5iey by Molmil](/molmil-images/mine/5iey) | Crystal structure of a CDK inhibitor bound to CDK2 | Descriptor: | 4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide, Cyclin-dependent kinase 2 | Authors: | Ayaz, P, Andres, D, Kwiatkowski, D.A, Kolbe, C, Lienau, P, Siemeister, G, Luecking, U, Stegmann, C.M. | Deposit date: | 2016-02-25 | Release date: | 2016-04-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Conformational Adaption May Explain the Slow Dissociation Kinetics of Roniciclib (BAY 1000394), a Type I CDK Inhibitor with Kinetic Selectivity for CDK2 and CDK9. Acs Chem.Biol., 11, 2016
|
|
2QN0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2qn0 by Molmil](/molmil-images/mine/2qn0) | Structure of Botulinum neurotoxin serotype C1 light chain protease | Descriptor: | Neurotoxin, ZINC ION | Authors: | Jin, R, Sikorra, S, Stegmann, C.M, Pich, A, Binz, T, Brunger, A.T. | Deposit date: | 2007-07-17 | Release date: | 2007-09-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural and biochemical studies of botulinum neurotoxin serotype C1 light chain protease: implications for dual substrate specificity. Biochemistry, 46, 2007
|
|
2ISG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2isg by Molmil](/molmil-images/mine/2isg) | Botulinum Neurotoxin A Light Chain WT Crystal Form B | Descriptor: | NICKEL (II) ION, Neurotoxin BoNT/A, ZINC ION | Authors: | Brunger, A.T, Stegmann, C.M. | Deposit date: | 2006-10-17 | Release date: | 2006-11-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibition of metalloprotease botulinum serotype A from a pseudo-peptide binding mode to a small molecule that is active in primary neurons. J.Biol.Chem., 282, 2007
|
|
2ISH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ish by Molmil](/molmil-images/mine/2ish) | Botulinum Neurotoxin A Light Chain WT Crystal Form C | Descriptor: | Neurotoxin BoNT/A, ZINC ION | Authors: | Brunger, A.T, Stegmann, C.M. | Deposit date: | 2006-10-17 | Release date: | 2006-11-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibition of metalloprotease botulinum serotype A from a pseudo-peptide binding mode to a small molecule that is active in primary neurons. J.Biol.Chem., 282, 2007
|
|
2ISE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ise by Molmil](/molmil-images/mine/2ise) | Botulinum Neurotoxin A Light Chain WT Crystal Form A | Descriptor: | Neurotoxin BoNT/A, ZINC ION | Authors: | Brunger, A.T, Stegmann, C.M. | Deposit date: | 2006-10-17 | Release date: | 2006-11-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Inhibition of metalloprotease botulinum serotype A from a pseudo-peptide binding mode to a small molecule that is active in primary neurons. J.Biol.Chem., 282, 2007
|
|
2XHE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2xhe by Molmil](/molmil-images/mine/2xhe) | Crystal structure of the Unc18-syntaxin 1 complex from Monosiga brevicollis | Descriptor: | SYNTAXIN1, UNC18 | Authors: | Burkhardt, P, Stegmann, C.M, Wahl, M.C, Fasshauer, D. | Deposit date: | 2010-06-14 | Release date: | 2011-06-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Primordial Neurosecretory Apparatus Identified in the Choanoflagellate Monosiga Brevicollis. Proc.Natl.Acad.Sci.USA, 108, 2011
|
|
5OVH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ovh by Molmil](/molmil-images/mine/5ovh) | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 21 | Descriptor: | 1,2-ETHANEDIOL, Son of sevenless homolog 1, [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | Deposit date: | 2017-08-28 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
|
|
5OVI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ovi by Molmil](/molmil-images/mine/5ovi) | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor BAY-293 (compound 23) | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1 | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | Deposit date: | 2017-08-28 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
|
|
5OVE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ove by Molmil](/molmil-images/mine/5ove) | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 1 | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine, Son of sevenless homolog 1 | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | Deposit date: | 2017-08-28 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
|
|
5OVG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ovg by Molmil](/molmil-images/mine/5ovg) | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 18 | Descriptor: | 1,2-ETHANEDIOL, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | Deposit date: | 2017-08-28 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
|
|
5OVF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ovf by Molmil](/molmil-images/mine/5ovf) | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 17 | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1 | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | Deposit date: | 2017-08-28 | Release date: | 2019-02-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
|
|