6DKI
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![BU of 6dki by Molmil](/molmil-images/mine/6dki) | Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 19. | Descriptor: | 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, 6-amino-5-{[(3S)-4,4-difluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}pyrrolidin-3-yl]oxy}-N-methylpyridine-3-carboxamide, High affinity nerve growth factor receptor | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | Deposit date: | 2018-05-29 | Release date: | 2018-07-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain. J. Med. Chem., 61, 2018
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6DKG
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![BU of 6dkg by Molmil](/molmil-images/mine/6dkg) | Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 13b. | Descriptor: | 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-4-(2-hydroxy-2-methylpropoxy)benzamide, 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, High affinity nerve growth factor receptor | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | Deposit date: | 2018-05-29 | Release date: | 2018-07-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain. J. Med. Chem., 61, 2018
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5JOG
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![BU of 5jog by Molmil](/molmil-images/mine/5jog) | CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5i-3 | Descriptor: | 3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide, COP9 signalosome complex subunit 5, ZINC ION | Authors: | Renatus, M, Wiesmann, C. | Deposit date: | 2016-05-02 | Release date: | 2016-11-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Targeted inhibition of the COP9 signalosome for treatment of cancer. Nat Commun, 7, 2016
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5K13
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![BU of 5k13 by Molmil](/molmil-images/mine/5k13) | Crystal structure of the RAR alpha ligand-binding domain in complex with an antagonist | Descriptor: | 4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid, Retinoic acid receptor alpha | Authors: | Wang, Y, Stout, S.L. | Deposit date: | 2016-05-17 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Identification of potent and selective retinoic acid receptor gamma (RAR gamma ) antagonists for the treatment of osteoarthritis pain using structure based drug design. Bioorg.Med.Chem.Lett., 26, 2016
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5JOH
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![BU of 5joh by Molmil](/molmil-images/mine/5joh) | CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5i-1b | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile, COP9 signalosome complex subunit 5, ... | Authors: | Renatus, M, Wiesmann, C. | Deposit date: | 2016-05-02 | Release date: | 2016-11-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Targeted inhibition of the COP9 signalosome for treatment of cancer. Nat Commun, 7, 2016
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5L72
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![BU of 5l72 by Molmil](/molmil-images/mine/5l72) | |
5L0E
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![BU of 5l0e by Molmil](/molmil-images/mine/5l0e) | Crystal Structure of Autotaxin and Compound 1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one, CHLORIDE ION, ... | Authors: | Durbin, J.D. | Deposit date: | 2016-07-27 | Release date: | 2016-08-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.06 Å) | Cite: | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design. Acs Med.Chem.Lett., 7, 2016
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5JFW
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![BU of 5jfw by Molmil](/molmil-images/mine/5jfw) | Crystal structure of TrkA in complex with PF-05247452 | Descriptor: | 2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide, High affinity nerve growth factor receptor | Authors: | Jayasankar, J, Kurumbail, R, Skerratt, S, Brown, D. | Deposit date: | 2016-04-19 | Release date: | 2017-03-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain. J. Med. Chem., 59, 2016
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5JFS
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![BU of 5jfs by Molmil](/molmil-images/mine/5jfs) | Crystal structure of TrkA in complex with PF-00593174 | Descriptor: | High affinity nerve growth factor receptor, N-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea | Authors: | Jayasankar, J, Brown, D, Skerratt, S, Kurumbail, R. | Deposit date: | 2016-04-19 | Release date: | 2017-03-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain. J. Med. Chem., 59, 2016
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5JFV
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![BU of 5jfv by Molmil](/molmil-images/mine/5jfv) | Crystal structure of TrkA in complex with PF-05206283 | Descriptor: | High affinity nerve growth factor receptor, N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide | Authors: | Jayasankar, J, Kurumbail, R, Brown, D, Skerratt, S. | Deposit date: | 2016-04-19 | Release date: | 2017-03-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain. J. Med. Chem., 59, 2016
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5LGE
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![BU of 5lge by Molmil](/molmil-images/mine/5lge) | Crystal Structure of human IDH1 mutant (R132H) in complex with NADP+ and an Inhibitor related to BAY 1436032 | Descriptor: | 1,2-ETHANEDIOL, 2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid, ACETATE ION, ... | Authors: | Hillig, R.C, Hars, U, Korndoerfer, I.P. | Deposit date: | 2016-07-07 | Release date: | 2017-02-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Pan-mutant IDH1 inhibitor BAY 1436032 for effective treatment of IDH1 mutant astrocytoma in vivo. Acta Neuropathol., 133, 2017
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5LZH
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![BU of 5lzh by Molmil](/molmil-images/mine/5lzh) | Cholera toxin classical B-pentamer in complex with inhibitor PC262 | Descriptor: | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid, (4R)-2-METHYLPENTANE-2,4-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Heggelund, J.E, Martinsen, T, Krengel, U. | Deposit date: | 2016-09-29 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Towards new cholera prophylactics and treatment: Crystal structures of bacterial enterotoxins in complex with GM1 mimics. Sci Rep, 7, 2017
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5KBY
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![BU of 5kby by Molmil](/molmil-images/mine/5kby) | Crystal structure of dipeptidyl peptidase IV in complex with SYR-472 | Descriptor: | 2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni trile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Skene, R.J, Jennings, A.J. | Deposit date: | 2016-06-03 | Release date: | 2016-07-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Trelagliptin (SYR-472, Zafatek), Novel Once-Weekly Treatment for Type 2 Diabetes, Inhibits Dipeptidyl Peptidase-4 (DPP-4) via a Non-Covalent Mechanism. Plos One, 11, 2016
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5L0K
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![BU of 5l0k by Molmil](/molmil-images/mine/5l0k) | Crystal Structure of Autotaxin and Compound PF-8380 | Descriptor: | (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Durbin, J.D. | Deposit date: | 2016-07-27 | Release date: | 2016-08-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design. Acs Med.Chem.Lett., 7, 2016
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5L0B
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![BU of 5l0b by Molmil](/molmil-images/mine/5l0b) | Crystal Structure of Autotaxin and Compound 1 | Descriptor: | 1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Durbin, J.D. | Deposit date: | 2016-07-27 | Release date: | 2016-08-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design. Acs Med.Chem.Lett., 7, 2016
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5LZG
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![BU of 5lzg by Molmil](/molmil-images/mine/5lzg) | Cholera toxin El Tor B-pentamer in complex with inhibitor PC262 | Descriptor: | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid, (4R)-2-METHYLPENTANE-2,4-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Heggelund, J.E, Martinsen, T, Krengel, U. | Deposit date: | 2016-09-29 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Towards new cholera prophylactics and treatment: Crystal structures of bacterial enterotoxins in complex with GM1 mimics. Sci Rep, 7, 2017
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5JFX
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![BU of 5jfx by Molmil](/molmil-images/mine/5jfx) | Crystal structure of TrkA in complex with PF-06273340 | Descriptor: | High affinity nerve growth factor receptor, N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide | Authors: | Jayasankar, J, Kurumbail, R, Skerratt, S, Brown, D. | Deposit date: | 2016-04-19 | Release date: | 2017-03-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain. J. Med. Chem., 59, 2016
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5LZJ
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![BU of 5lzj by Molmil](/molmil-images/mine/5lzj) | Cholera toxin El Tor B-pentamer in complex with inhibitor Laura237 | Descriptor: | (~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide, Cholera enterotoxin subunit B, DI(HYDROXYETHYL)ETHER, ... | Authors: | Heggelund, J.E, Krengel, U. | Deposit date: | 2016-09-29 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Towards new cholera prophylactics and treatment: Crystal structures of bacterial enterotoxins in complex with GM1 mimics. Sci Rep, 7, 2017
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5LZI
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![BU of 5lzi by Molmil](/molmil-images/mine/5lzi) | Porcine heat-labile enterotoxin R13H in complex with inhibitor MM146 | Descriptor: | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{R})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid, (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{S})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid, DI(HYDROXYETHYL)ETHER, ... | Authors: | Heggelund, J.E, Mackenzie, A, Krengel, U. | Deposit date: | 2016-09-29 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Towards new cholera prophylactics and treatment: Crystal structures of bacterial enterotoxins in complex with GM1 mimics. Sci Rep, 7, 2017
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6T6D
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![BU of 6t6d by Molmil](/molmil-images/mine/6t6d) | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 | Descriptor: | 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide, Activin receptor type I, SULFATE ION | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2019-10-18 | Release date: | 2019-10-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma. J.Med.Chem., 63, 2020
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6TXW
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![BU of 6txw by Molmil](/molmil-images/mine/6txw) | V30G Transthyretin structure in complex with Tolcalpone | Descriptor: | Tolcapone, Transthyretin | Authors: | Varejao, N, Reverter, D, Pinheiro, F, Pallares, I, Ventura, S. | Deposit date: | 2020-01-14 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.153 Å) | Cite: | Tolcapone, a potent aggregation inhibitor for the treatment of familial leptomeningeal amyloidosis. Febs J., 288, 2021
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6TXV
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![BU of 6txv by Molmil](/molmil-images/mine/6txv) | A25T Transthyretin structure in complex with Tolcalpone | Descriptor: | Tolcapone, Transthyretin | Authors: | Varejao, N, Reverter, D, Pinheiro, F, Pallares, I, Ventura, S. | Deposit date: | 2020-01-14 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Tolcapone, a potent aggregation inhibitor for the treatment of familial leptomeningeal amyloidosis. Febs J., 288, 2021
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6VHG
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![BU of 6vhg by Molmil](/molmil-images/mine/6vhg) | Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | Descriptor: | 3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine, ACETATE ION, CHLORIDE ION, ... | Authors: | Lee, C.C, Spraggon, G. | Deposit date: | 2020-01-09 | Release date: | 2020-02-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.303 Å) | Cite: | Efficacy and Tolerability of Pyrazolo[1,5-a]pyrimidine RET Kinase Inhibitors for the Treatment of Lung Adenocarcinoma. Acs Med.Chem.Lett., 11, 2020
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6W0Z
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![BU of 6w0z by Molmil](/molmil-images/mine/6w0z) | |
6V6T
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![BU of 6v6t by Molmil](/molmil-images/mine/6v6t) | |