3NFC
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6G2W
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![BU of 6g2w by Molmil](/molmil-images/mine/6g2w) | Crystal structure of the p97 D2 domain in a helical split-washer conformation | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-DIPHOSPHATE, DIMETHYL SULFOXIDE, ... | Authors: | Stach, L, Morgan, R.M.L, Freemont, P.S. | Deposit date: | 2018-03-23 | Release date: | 2019-04-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.678 Å) | Cite: | Crystal structure of the catalytic D2 domain of the AAA+ ATPase p97 reveals a putative helical split-washer-type mechanism for substrate unfolding. Febs Lett., 594, 2020
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6G2V
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![BU of 6g2v by Molmil](/molmil-images/mine/6g2v) | Crystal structure of the p97 D2 domain in a helical split-washer conformation | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-DIPHOSPHATE, DIMETHYL SULFOXIDE, ... | Authors: | Stach, L, Morgan, R.M.L, Freemont, P.S. | Deposit date: | 2018-03-23 | Release date: | 2019-04-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.903 Å) | Cite: | Crystal structure of the catalytic D2 domain of the AAA+ ATPase p97 reveals a putative helical split-washer-type mechanism for substrate unfolding. Febs Lett., 594, 2020
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3JUA
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6G2Y
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![BU of 6g2y by Molmil](/molmil-images/mine/6g2y) | Crystal structure of the p97 D2 domain in a helical split-washer conformation | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-DIPHOSPHATE, DIMETHYL SULFOXIDE, ... | Authors: | Stach, L, Morgan, R.M.L, Freemont, P.S. | Deposit date: | 2018-03-23 | Release date: | 2019-04-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.153 Å) | Cite: | Crystal structure of the catalytic D2 domain of the AAA+ ATPase p97 reveals a putative helical split-washer-type mechanism for substrate unfolding. Febs Lett., 594, 2020
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6G2Z
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![BU of 6g2z by Molmil](/molmil-images/mine/6g2z) | Crystal structure of the p97 D2 domain in a helical split-washer conformation | Descriptor: | (3-phenyl-1,2-oxazol-5-yl)methylazanium, (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Stach, L, Morgan, R.M.L, Freemont, P.S. | Deposit date: | 2018-03-23 | Release date: | 2019-04-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.923 Å) | Cite: | Crystal structure of the catalytic D2 domain of the AAA+ ATPase p97 reveals a putative helical split-washer-type mechanism for substrate unfolding. Febs Lett., 594, 2020
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4ZS2
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![BU of 4zs2 by Molmil](/molmil-images/mine/4zs2) | Structural complex of FTO/fluorescein | Descriptor: | 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID, 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent dioxygenase FTO, ... | Authors: | Wang, T, Hong, T, Huang, Y, Yang, C.G, Zhou, X. | Deposit date: | 2015-05-13 | Release date: | 2015-11-04 | Last modified: | 2015-11-18 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Fluorescein Derivatives as Bifunctional Molecules for the Simultaneous Inhibiting and Labeling of FTO Protein J.Am.Chem.Soc., 137, 2015
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2L42
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2L7E
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3L9M
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![BU of 3l9m by Molmil](/molmil-images/mine/3l9m) | Crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 18 | Descriptor: | (2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Huang, X. | Deposit date: | 2010-01-05 | Release date: | 2011-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Azole-based inhibitors of AKT/PKB for the treatment of cancer. Bioorg.Med.Chem.Lett., 20, 2010
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4UT7
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![BU of 4ut7 by Molmil](/molmil-images/mine/4ut7) | CRYSTAL STRUCTURE OF THE SCFV FRAGMENT OF THE BROADLY NEUTRALIZING HUMAN ANTIBODY EDE2 A11 | Descriptor: | BROADLY NEUTRALIZING HUMAN ANTIBODY EDE2 A11 | Authors: | Rouvinski, A, Guardado-Calvo, P, Barba-Spaeth, G, Duquerroy, S, Vaney, M.C, Rey, F.A. | Deposit date: | 2014-07-18 | Release date: | 2015-01-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Recognition Determinants of Broadly Neutralizing Human Antibodies Against Dengue Viruses. Nature, 520, 2015
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3L9N
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![BU of 3l9n by Molmil](/molmil-images/mine/3l9n) | crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 27 | Descriptor: | (2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Huang, X. | Deposit date: | 2010-01-05 | Release date: | 2011-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Azole-based inhibitors of AKT/PKB for the treatment of cancer. Bioorg.Med.Chem.Lett., 20, 2010
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3L9L
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![BU of 3l9l by Molmil](/molmil-images/mine/3l9l) | Crystal structure of pka with compound 36 | Descriptor: | 5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Huang, X. | Deposit date: | 2010-01-05 | Release date: | 2011-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Azole-based inhibitors of AKT/PKB for the treatment of cancer. Bioorg.Med.Chem.Lett., 20, 2010
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8K5N
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![BU of 8k5n by Molmil](/molmil-images/mine/8k5n) | Discovery of Novel PD-L1 Inhibitors That Induce Dimerization and Degradation of PD-L1 Based on Fragment Coupling Strategy | Descriptor: | 3-[(1~{S})-1-[6-methoxy-3-methyl-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]oxy-2,3-dihydro-1~{H}-inden-4-yl]-2-methyl-~{N}-[5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]benzamide, Programmed cell death 1 ligand 1 | Authors: | Cheng, Y, Xiao, Y.B. | Deposit date: | 2023-07-22 | Release date: | 2024-01-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of Novel PD-L1 Inhibitors That Induce the Dimerization, Internalization, and Degradation of PD-L1 Based on the Fragment Coupling Strategy. J.Med.Chem., 66, 2023
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7MLF
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![BU of 7mlf by Molmil](/molmil-images/mine/7mlf) | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C7 | Descriptor: | 3C-like proteinase, N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide | Authors: | Sharon, I, Stille, J, Tjutrins, J, Wang, G, Venegas, F.A, Hennecker, C, Rueda, A.M, Miron, C.E, Pinus, S, Labarre, A, Patrascu, M.B, Vlaho, D, Huot, M, Mittermaier, A.K, Moitessier, N, Schmeing, T.M. | Deposit date: | 2021-04-28 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design, synthesis and in vitro evaluation of novel SARS-CoV-2 3CL pro covalent inhibitors. Eur.J.Med.Chem., 229, 2021
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7MLG
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![BU of 7mlg by Molmil](/molmil-images/mine/7mlg) | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C63 | Descriptor: | (2R)-2-[(4-tert-butylphenyl)(ethanesulfonyl)amino]-N-cyclohexyl-2-(pyridin-3-yl)acetamide, 3C-like proteinase | Authors: | Sharon, I, Stille, J, Tjutrins, J, Wang, G, Venegas, F.A, Hennecker, C, Rueda, A.M, Miron, C.E, Pinus, S, Labarre, A, Patrascu, M.B, Vlaho, D, Huot, M, Mittermaier, A.K, Moitessier, N, Schmeing, T.M. | Deposit date: | 2021-04-28 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design, synthesis and in vitro evaluation of novel SARS-CoV-2 3CL pro covalent inhibitors. Eur.J.Med.Chem., 229, 2021
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6MDU
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![BU of 6mdu by Molmil](/molmil-images/mine/6mdu) | Crystal structure of NDM-1 with compound 7 | Descriptor: | 1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide, GLYCEROL, Metallo-beta-lactamase type 2, ... | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2018-09-05 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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7ND1
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![BU of 7nd1 by Molmil](/molmil-images/mine/7nd1) | First-in-class small molecule inhibitors of Polycomb Repressive Complex 1 (PRC1) RING domain | Descriptor: | 3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid, E3 ubiquitin-protein ligase RING2, Polycomb complex protein BMI-1, ... | Authors: | Cierpicki, T, Lund, G, Jaremko, L. | Deposit date: | 2021-01-29 | Release date: | 2021-06-16 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Small-molecule inhibitors targeting Polycomb repressive complex 1 RING domain. Nat.Chem.Biol., 17, 2021
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6MD8
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![BU of 6md8 by Molmil](/molmil-images/mine/6md8) | Crystal structure of CTX-M-14 with compound 3 | Descriptor: | 1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine, Beta-lactamase CTX-M-14, DIMETHYL SULFOXIDE | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2018-09-04 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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4X0N
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6M7I
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![BU of 6m7i by Molmil](/molmil-images/mine/6m7i) | Crystal structure of KPC-2 with compound 3 | Descriptor: | 1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2018-08-20 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.701 Å) | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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5T00
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![BU of 5t00 by Molmil](/molmil-images/mine/5t00) | Human CTCF ZnF3-7 and methylated DNA complex | Descriptor: | DNA (5'-GCCAGCAGGGGG(5CM)GCTA-3'), DNA (5'-TAG(5CM)GCCCCCTGCTGGC-3'), Transcriptional repressor CTCF, ... | Authors: | Hashimoto, H, Wang, D, Cheng, X. | Deposit date: | 2016-08-15 | Release date: | 2017-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Structural Basis for the Versatile and Methylation-Dependent Binding of CTCF to DNA. Mol. Cell, 66, 2017
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6MIA
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![BU of 6mia by Molmil](/molmil-images/mine/6mia) | Crystal structure of CTX-M-14 with compound 6 | Descriptor: | 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Beta-lactamase | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2018-09-19 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.399 Å) | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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4X9J
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![BU of 4x9j by Molmil](/molmil-images/mine/4x9j) | EGR-1 with Doubly Methylated DNA | Descriptor: | DNA (5'-D(*AP*GP*(5CM)P*GP*TP*GP*GP*GP*(5CM)P*GP*T)-3'), DNA (5'-D(*TP*AP*(5CM)P*GP*CP*CP*CP*AP*(5CM)P*GP*C)-3'), Early growth response protein 1, ... | Authors: | White, M.A, Zandarashvili, L, Iwahara, J. | Deposit date: | 2014-12-11 | Release date: | 2015-05-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.412 Å) | Cite: | Structural impact of complete CpG methylation within target DNA on specific complex formation of the inducible transcription factor Egr-1. Febs Lett., 589, 2015
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5T01
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![BU of 5t01 by Molmil](/molmil-images/mine/5t01) | Human c-Jun DNA binding domain homodimer in complex with methylated DNA | Descriptor: | DNA (5'-D(*AP*AP*TP*GP*GP*AP*(5CM)P*GP*AP*GP*TP*CP*AP*TP*AP*GP*GP*AP*G)-3'), DNA (5'-D(P*CP*TP*CP*CP*TP*AP*TP*GP*AP*CP*TP*CP*GP*TP*CP*CP*AP*T)-3'), Transcription factor AP-1 | Authors: | Hong, S, Horton, J.R, Cheng, X. | Deposit date: | 2016-08-15 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Methyl-dependent and spatial-specific DNA recognition by the orthologous transcription factors human AP-1 and Epstein-Barr virus Zta. Nucleic Acids Res., 45, 2017
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