6OQI
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![BU of 6oqi by Molmil](/molmil-images/mine/6oqi) | CDK2 in complex with Cpd14 (5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine) | Descriptor: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 2 | Authors: | Murray, J.M. | Deposit date: | 2019-04-26 | Release date: | 2020-07-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma. Bioorg.Med.Chem.Lett., 29, 2019
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6OQO
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![BU of 6oqo by Molmil](/molmil-images/mine/6oqo) | CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine | Descriptor: | Cyclin-dependent kinase 6, N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine | Authors: | Murray, J.M, Boenig, G.D.L. | Deposit date: | 2019-04-26 | Release date: | 2020-07-29 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.977 Å) | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma. Bioorg.Med.Chem.Lett., 29, 2019
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6OQL
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![BU of 6oql by Molmil](/molmil-images/mine/6oql) | CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine | Descriptor: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 6 | Authors: | Murray, J.M. | Deposit date: | 2019-04-26 | Release date: | 2020-07-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.707 Å) | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma. Bioorg.Med.Chem.Lett., 29, 2019
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8DEG
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![BU of 8deg by Molmil](/molmil-images/mine/8deg) | Crystal structure of DLK in complex with inhibitor DN0011197 | Descriptor: | Mitogen-activated protein kinase kinase kinase 12, methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate | Authors: | Srivastava, A, Lexa, K, de Vicente, J. | Deposit date: | 2022-06-20 | Release date: | 2022-12-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Discovery of Potent and Selective Dual Leucine Zipper Kinase/Leucine Zipper-Bearing Kinase Inhibitors with Neuroprotective Properties in In Vitro and In Vivo Models of Amyotrophic Lateral Sclerosis. J.Med.Chem., 65, 2022
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7O00
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![BU of 7o00 by Molmil](/molmil-images/mine/7o00) | Crystal structure of HLA-DR4 in complex with a HSP70 peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chaperone protein DnaK, ... | Authors: | Ge, C, Holmdahl, R. | Deposit date: | 2021-03-25 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor. Ann Rheum Dis, 81, 2022
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7NZH
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![BU of 7nzh by Molmil](/molmil-images/mine/7nzh) | Crystal structure of HLA-DR4 in complex with a citrullinated cilp peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HLA class II histocompatibility antigen, ... | Authors: | Ge, C, Holmdahl, R. | Deposit date: | 2021-03-24 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.831 Å) | Cite: | Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor. Ann Rheum Dis, 81, 2022
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7NZF
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![BU of 7nzf by Molmil](/molmil-images/mine/7nzf) | Crystal structure of HLA-DR4 in complex with a mutated human collagen type II peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HLA class II histocompatibility antigen, DR alpha chain, ... | Authors: | Ge, C, Dobritzsch, D, Holmdahl, R. | Deposit date: | 2021-03-24 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor. Ann Rheum Dis, 81, 2022
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7NZE
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![BU of 7nze by Molmil](/molmil-images/mine/7nze) | Crystal structure of HLA-DR4 in complex with a human collagen type II peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Collagen alpha-1(II) chain, GLYCEROL, ... | Authors: | Ge, C, Dobritzsch, D, Holmdahl, R. | Deposit date: | 2021-03-24 | Release date: | 2022-06-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor. Ann Rheum Dis, 81, 2022
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7PMU
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![BU of 7pmu by Molmil](/molmil-images/mine/7pmu) | Crystal structure of native Iripin-8 | Descriptor: | DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, Serpin-8, ... | Authors: | Polderdijk, S, Kotal, J, Chmelar, J, Huntington, J.A. | Deposit date: | 2021-09-02 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Ixodes ricinus Salivary Serpin Iripin-8 Inhibits the Intrinsic Pathway of Coagulation and Complement. Int J Mol Sci, 22, 2021
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7QUW
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![BU of 7quw by Molmil](/molmil-images/mine/7quw) | CVB3-3Cpro in complex with inhibitor MG-78 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C | Authors: | Zhang, L, Hilgenfeld, R. | Deposit date: | 2022-01-19 | Release date: | 2022-03-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease. Molecules, 27, 2022
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7Q8B
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![BU of 7q8b by Molmil](/molmil-images/mine/7q8b) | Leishmania major actin filament in ADP-Pi state | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, MAGNESIUM ION, ... | Authors: | Kotila, T, Muniyandi, S, Lappalainen, P, Huiskonen, J.T. | Deposit date: | 2021-11-11 | Release date: | 2022-05-18 | Last modified: | 2022-06-29 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural basis of rapid actin dynamics in the evolutionarily divergent Leishmania parasite. Nat Commun, 13, 2022
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7Q8C
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![BU of 7q8c by Molmil](/molmil-images/mine/7q8c) | Leishmania major actin filament in ADP-state | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, MAGNESIUM ION | Authors: | Kotila, T, Muniyandi, S, Lappalainen, P, Huiskonen, J.T. | Deposit date: | 2021-11-11 | Release date: | 2022-05-18 | Last modified: | 2022-06-29 | Method: | ELECTRON MICROSCOPY (2.72 Å) | Cite: | Structural basis of rapid actin dynamics in the evolutionarily divergent Leishmania parasite. Nat Commun, 13, 2022
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7Q8S
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![BU of 7q8s by Molmil](/molmil-images/mine/7q8s) | Leishmania major ADP-actin filament decorated with Leishmania major cofilin | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADF/Cofilin, Actin, ... | Authors: | Kotila, T, Muniyandi, S, Lappalainen, P, Huiskonen, J.T. | Deposit date: | 2021-11-11 | Release date: | 2022-05-18 | Last modified: | 2022-06-29 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural basis of rapid actin dynamics in the evolutionarily divergent Leishmania parasite. Nat Commun, 13, 2022
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6CYC
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![BU of 6cyc by Molmil](/molmil-images/mine/6cyc) | PDE2 in complex with compound 5 | Descriptor: | 1,2-ETHANEDIOL, 3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, MAGNESIUM ION, ... | Authors: | Lu, J. | Deposit date: | 2018-04-05 | Release date: | 2018-09-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor. ACS Med Chem Lett, 9, 2018
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6CYB
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![BU of 6cyb by Molmil](/molmil-images/mine/6cyb) | PDE2 in complex with compound 7 | Descriptor: | 1,2-ETHANEDIOL, 3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, MAGNESIUM ION, ... | Authors: | Lu, J. | Deposit date: | 2018-04-05 | Release date: | 2018-09-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor. ACS Med Chem Lett, 9, 2018
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6CYD
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![BU of 6cyd by Molmil](/molmil-images/mine/6cyd) | PDE2 in complex with compound 7 | Descriptor: | 1,2-ETHANEDIOL, 3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, MAGNESIUM ION, ... | Authors: | Lu, J. | Deposit date: | 2018-04-05 | Release date: | 2018-09-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor. ACS Med Chem Lett, 9, 2018
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7RGK
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![BU of 7rgk by Molmil](/molmil-images/mine/7rgk) | DfrA5 complexed with NADPH and 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223) | Descriptor: | 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase type 5, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Lombardo, M.N, Wright, D.L. | Deposit date: | 2021-07-15 | Release date: | 2022-05-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens. Commun Biol, 5, 2022
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7RGO
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![BU of 7rgo by Molmil](/molmil-images/mine/7rgo) | DfrA5 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228) | Descriptor: | 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide, Dihydrofolate reductase type 5, GLYCEROL, ... | Authors: | Lombardo, M.N, Wright, D.L. | Deposit date: | 2021-07-15 | Release date: | 2022-05-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens. Commun Biol, 5, 2022
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7RGJ
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![BU of 7rgj by Molmil](/molmil-images/mine/7rgj) | DfrA1 complexed with NADPH and 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223) | Descriptor: | 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, 5-[(3S)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, CALCIUM ION, ... | Authors: | Lombardo, M.N, Wright, D.L. | Deposit date: | 2021-07-15 | Release date: | 2022-05-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens. Commun Biol, 5, 2022
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7REB
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![BU of 7reb by Molmil](/molmil-images/mine/7reb) | E. coli dihydrofolate reductase complexed with 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223) | Descriptor: | 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, SULFATE ION | Authors: | Lombardo, M.N, Wright, D.L. | Deposit date: | 2021-07-12 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens. Commun Biol, 5, 2022
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7REG
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![BU of 7reg by Molmil](/molmil-images/mine/7reg) | DfrA1 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228) | Descriptor: | 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide, CALCIUM ION, Dihydrofolate reductase type 1, ... | Authors: | Lombardo, M.N, Wright, D.L. | Deposit date: | 2021-07-12 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens. Commun Biol, 5, 2022
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6IAP
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![BU of 6iap by Molmil](/molmil-images/mine/6iap) | |
8EPT
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![BU of 8ept by Molmil](/molmil-images/mine/8ept) | UBE3A isoform 2 AZUL domain | Descriptor: | Ubiquitin-protein ligase E3A, ZINC ION | Authors: | Bregnard, T.A, Bezsonova, I. | Deposit date: | 2022-10-06 | Release date: | 2023-07-05 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Differences in structure, dynamics and Zn-coordination between isoforms of human ubiquitin ligase UBE3A To Be Published
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7MQP
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![BU of 7mqp by Molmil](/molmil-images/mine/7mqp) | E. coli dihydrofolate reductase complexed with 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228) | Descriptor: | 3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide, Dihydrofolate reductase, SULFATE ION | Authors: | Lombardo, M.N, Wright, D.L. | Deposit date: | 2021-05-06 | Release date: | 2022-05-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens. Commun Biol, 5, 2022
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8ENP
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![BU of 8enp by Molmil](/molmil-images/mine/8enp) | UBE3A isoform 3 AZUL | Descriptor: | Isoform III of Ubiquitin-protein ligase E3A, ZINC ION | Authors: | Bregnard, T.A, Bezsonova, I. | Deposit date: | 2022-09-30 | Release date: | 2023-10-18 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Differences in structure, dynamics and Zn-coordination between isoforms of human ubiquitin ligase UBE3A To Be Published
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