6T5B
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![BU of 6t5b by Molmil](/molmil-images/mine/6t5b) | KRasG12C ligand complex | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-15 | Release date: | 2020-02-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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6T5U
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![BU of 6t5u by Molmil](/molmil-images/mine/6t5u) | KRasG12C ligand complex | Descriptor: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-17 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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6T5V
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![BU of 6t5v by Molmil](/molmil-images/mine/6t5v) | KRasG12C ligand complex | Descriptor: | 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-17 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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8G3K
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![BU of 8g3k by Molmil](/molmil-images/mine/8g3k) | |
8G42
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![BU of 8g42 by Molmil](/molmil-images/mine/8g42) | KRAS G12C complex with GDP imaged on a cryo-EM imaging scaffold | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Castells-Graells, R, Sawaya, M.R, Yeates, T.O. | Deposit date: | 2023-02-08 | Release date: | 2023-08-09 | Last modified: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (3.02 Å) | Cite: | Cryo-EM structure determination of small therapeutic protein targets at 3 angstrom -resolution using a rigid imaging scaffold. Proc.Natl.Acad.Sci.USA, 120, 2023
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8G47
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![BU of 8g47 by Molmil](/molmil-images/mine/8g47) | KRAS G12C complex with GDP and AMG 510 imaged on a cryo-EM imaging scaffold | Descriptor: | AMG 510 (bound form), GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Castells-Graells, R, Sawaya, M.R, Yeates, T.O. | Deposit date: | 2023-02-08 | Release date: | 2023-08-09 | Last modified: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (3.19 Å) | Cite: | Cryo-EM structure determination of small therapeutic protein targets at 3 angstrom -resolution using a rigid imaging scaffold. Proc.Natl.Acad.Sci.USA, 120, 2023
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8G4H
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![BU of 8g4h by Molmil](/molmil-images/mine/8g4h) | KRAS G13C complex with GDP imaged on a cryo-EM imaging scaffold | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Castells-Graells, R, Sawaya, M.R, Yeates, T.O. | Deposit date: | 2023-02-09 | Release date: | 2023-08-09 | Last modified: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (2.87 Å) | Cite: | Cryo-EM structure determination of small therapeutic protein targets at 3 angstrom -resolution using a rigid imaging scaffold. Proc.Natl.Acad.Sci.USA, 120, 2023
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3PZE
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![BU of 3pze by Molmil](/molmil-images/mine/3pze) | JNK1 in complex with inhibitor | Descriptor: | 3-(carbamoylamino)-5-phenylthiophene-2-carboxamide, Mitogen-activated protein kinase 8, SULFATE ION | Authors: | Xue, Y. | Deposit date: | 2010-12-14 | Release date: | 2011-12-14 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide (AZD7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas. J.Med.Chem., 55, 2012
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8G4E
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8G4F
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![BU of 8g4f by Molmil](/molmil-images/mine/8g4f) | KRAS G12V complex with GDP imaged on a cryo-EM imaging scaffold | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Castells-Graells, R, Sawaya, M.R, Yeates, T.O. | Deposit date: | 2023-02-09 | Release date: | 2023-08-09 | Last modified: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (2.91 Å) | Cite: | Cryo-EM structure determination of small therapeutic protein targets at 3 angstrom -resolution using a rigid imaging scaffold. Proc.Natl.Acad.Sci.USA, 120, 2023
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8QU4
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![BU of 8qu4 by Molmil](/molmil-images/mine/8qu4) | NF-YB/C Heterodimer in Complex with a 13-mer NF-YA-derived Peptide Stabilized with C8-Hydrocarbon Linker in an alternative binding pose | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Nuclear transcription factor Y subunit alpha, ... | Authors: | Arbore, F, Durukan, C, Klintrot, C.I.R, Grossmann, T.N, Hennig, S. | Deposit date: | 2023-10-13 | Release date: | 2024-03-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Binding Dynamics of a Stapled Peptide Targeting the Transcription Factor NF-Y. Chembiochem, 25, 2024
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8QU3
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![BU of 8qu3 by Molmil](/molmil-images/mine/8qu3) | NF-YB/C Heterodimer in Complex with a 13-mer NF-YA-derived Peptide Stabilized with C8-Hydrocarbon Linker | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, Nuclear transcription factor Y subunit alpha, ... | Authors: | Arbore, F, Durukan, C, Klintrot, C.I.R, Grossmann, T.N, Hennig, S. | Deposit date: | 2023-10-13 | Release date: | 2024-03-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Binding Dynamics of a Stapled Peptide Targeting the Transcription Factor NF-Y. Chembiochem, 25, 2024
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8QU2
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![BU of 8qu2 by Molmil](/molmil-images/mine/8qu2) | NF-YB/C Heterodimer in Complex with a 16-mer NF-YA-derived Peptide Stabilized with C8-Hydrocarbon Linker | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, ... | Authors: | Durukan, C, Arbore, F, Klintrot, C.I.R, Grossmann, T.N, Hennig, S. | Deposit date: | 2023-10-13 | Release date: | 2024-03-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Binding Dynamics of a Stapled Peptide Targeting the Transcription Factor NF-Y. Chembiochem, 25, 2024
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2GM9
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![BU of 2gm9 by Molmil](/molmil-images/mine/2gm9) | Structure of rabbit muscle glycogen phosphorylase in complex with thienopyrrole | Descriptor: | (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, Glycogen phosphorylase, ... | Authors: | Otterbein, L.R, Pannifer, A.D, Tucker, J, Breed, J, Oikonomakos, N.G, Minshull, C, Rowsell, S, Pauptit, R.A. | Deposit date: | 2006-04-06 | Release date: | 2007-02-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel thienopyrrole glycogen phosphorylase inhibitors: synthesis, in vitro SAR and crystallographic studies. Bioorg.Med.Chem.Lett., 16, 2006
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2GJ4
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![BU of 2gj4 by Molmil](/molmil-images/mine/2gj4) | Structure of rabbit muscle glycogen phosphorylase in complex with ligand | Descriptor: | (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, Glycogen phosphorylase, ... | Authors: | Otterbein, L.R, Pannifer, A.D, Tucker, J, Breed, J, Oikonomakos, N.G, Rowsell, S, Pauptit, R.A, Claire, M. | Deposit date: | 2006-03-30 | Release date: | 2007-02-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Novel thienopyrrole glycogen phosphorylase inhibitors: synthesis, in vitro SAR and crystallographic studies. Bioorg.Med.Chem.Lett., 16, 2006
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2WQB
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![BU of 2wqb by Molmil](/molmil-images/mine/2wqb) | Structure of the Tie2 kinase domain in complex with a thiazolopyrimidine inhibitor | Descriptor: | 2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]THIAZOLO[4,5-E]PYRIMIDIN-7-AMINE, ANGIOPOIETIN-1 RECEPTOR | Authors: | Brassington, C, Breed, J, Buttar, D, Fitzek, M, Forder, C, Hassall, L, Hayter, B.R, Jones, C.D, Luke, R.W.A, McCall, E, McCoull, W, Norman, R, Paterson, D, McMiken, H, Rowsell, S, Tucker, J.A. | Deposit date: | 2009-08-18 | Release date: | 2009-11-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Novel Thienopyrimidine and Thiazolopyrimidine Kinase Inhibitors with Activity Against Tie-2 in Vitro and in Vivo. Bioorg.Med.Chem.Lett., 19, 2009
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1OIR
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![BU of 1oir by Molmil](/molmil-images/mine/1oir) | Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation | Descriptor: | 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL, CELL DIVISION PROTEIN KINASE 2 | Authors: | Beattie, J.F, Breault, G.A, Byth, K.F, Culshaw, J.D, Ellston, R.P.A, Green, S, Minshull, C.A, Norman, R.A, Pauptit, R.A, Thomas, A.P, Jewsbury, P.J. | Deposit date: | 2003-06-24 | Release date: | 2003-09-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Imidazo[1,2-A]Pyridines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors Identified Through Structure-Based Hybridisation Bioorg.Med.Chem.Lett., 13, 2003
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1OIQ
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![BU of 1oiq by Molmil](/molmil-images/mine/1oiq) | Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation | Descriptor: | CELL DIVISION PROTEIN KINASE 2, N-[4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-2-PYRIMIDINYL]ACETAMIDE | Authors: | Beattie, J.F, Breault, G.A, Byth, K.F, Culshaw, J.D, Ellston, R.P.A, Green, S, Minshull, C.A, Norman, R.A, Pauptit, R.A, Thomas, A.P, Jewsbury, P.J. | Deposit date: | 2003-06-24 | Release date: | 2003-09-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Imidazo[1,2-A]Pyridines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors Identified Through Structure-Based Hybridisation Bioorg.Med.Chem.Lett., 13, 2003
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1OIT
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![BU of 1oit by Molmil](/molmil-images/mine/1oit) | Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation | Descriptor: | 4-[(4-IMIDAZO[1,2-A]PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | Authors: | Beattie, J.F, Breault, G.A, Byth, K.F, Culshaw, J.D, Ellston, R.P.A, Green, S, Minshull, C.A, Norman, R.A, Pauptit, R.A, Thomas, A.P, Jewsbury, P.J. | Deposit date: | 2003-06-24 | Release date: | 2003-09-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Imidazo[1,2-A]Pyridines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors Identified Through Structure-Based Hybridisation Bioorg.Med.Chem.Lett., 13, 2003
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5FLF
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![BU of 5flf by Molmil](/molmil-images/mine/5flf) | DISEASE LINKED MUTATION IN FGFR | Descriptor: | ACETATE ION, CHLORIDE ION, FIBROBLAST GROWTH FACTOR RECEPTOR 1, ... | Authors: | Thiyagarajan, N, Bunney, T.D, Katan, M. | Deposit date: | 2015-10-26 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Landscape of Activating Cancer Mutations in Fgfr Kinases and Their Differential Responses to Inhibitors in Clinical Use. Oncotarget, 7, 2016
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2W06
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![BU of 2w06 by Molmil](/molmil-images/mine/2w06) | Structure of CDK2 in complex with an imidazolyl pyrimidine, compound 5c | Descriptor: | 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | Authors: | Anderson, M, Andrews, D.M, Barker, A.J, Brassington, C.A, Byth, K.F, Culshaw, J.D, Finlay, M.R.V, Fisher, E, Mcmiken, H.H.J, Green, C.P, Heaton, D.W, Nash, I.A, Newcombe, N.J, Oakes, S.E, Roberts, A, Stanway, J.J, Thomas, A.P, Tucker, J.A, Weir, H.M. | Deposit date: | 2008-08-08 | Release date: | 2008-09-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Imidazoles: Sar and Development of a Potent Class of Cyclin-Dependent Kinase Inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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1HC1
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![BU of 1hc1 by Molmil](/molmil-images/mine/1hc1) | |
1HCY
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![BU of 1hcy by Molmil](/molmil-images/mine/1hcy) | |
5TCZ
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![BU of 5tcz by Molmil](/molmil-images/mine/5tcz) | |
4D0S
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![BU of 4d0s by Molmil](/molmil-images/mine/4d0s) | Mtb InhA complex with Pyradizinone compound 14 | Descriptor: | 1-{4-[(acetylamino)methyl]phenyl}-4-(4-chlorophenoxy)-6-oxo-1,6-dihydropyridazine-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | Authors: | Read, J.A, Breed, J, Madhavapeddi, P, Lange, S. | Deposit date: | 2014-04-29 | Release date: | 2015-05-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Pyridazinones: A Novel Scaffold with Excellent Physicochemical Properties and Safety Profile for a Clinically Validated Target of Mycobacterium Tuberculosis To be Published
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