8UK5
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![BU of 8uk5 by Molmil](/molmil-images/mine/8uk5) | Crystal structure of the bromodomain of human ATAD2B in complex with histone H4S1(ph)K5ac | Descriptor: | ATPase family AAA domain-containing protein 2B, Histone H4S1(ph)K5ac | Authors: | Montgomery, C, Phillips, M, Nix, J.C, Glass, K.C. | Deposit date: | 2023-10-12 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Impact of Combinatorial Histone Modifications on Acetyllysine Recognition by the ATAD2 and ATAD2B Bromodomains. J.Med.Chem., 67, 2024
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7R9W
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![BU of 7r9w by Molmil](/molmil-images/mine/7r9w) | LC3A in complex with Fragment 1-1 | Descriptor: | 4-phenoxybenzoic acid, GLYCEROL, Microtubule-associated proteins 1A/1B light chain 3A | Authors: | Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M. | Deposit date: | 2021-06-29 | Release date: | 2022-01-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands. Biochemistry, 62, 2023
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7R9Z
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![BU of 7r9z by Molmil](/molmil-images/mine/7r9z) | LC3A in complex with Fragment 2-3 | Descriptor: | (5-fluoro-1H-indol-3-yl)acetic acid, Microtubule-associated proteins 1A/1B light chain 3A | Authors: | Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M. | Deposit date: | 2021-06-29 | Release date: | 2022-01-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands. Biochemistry, 62, 2023
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7RA0
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![BU of 7ra0 by Molmil](/molmil-images/mine/7ra0) | LC3A in complex with Fragment 2-10 | Descriptor: | (5-ethyl-2-methyl-1H-indol-3-yl)acetic acid, Microtubule-associated proteins 1A/1B light chain 3A | Authors: | Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M. | Deposit date: | 2021-06-29 | Release date: | 2022-01-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands. Biochemistry, 62, 2023
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8EQ9
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![BU of 8eq9 by Molmil](/molmil-images/mine/8eq9) | Co-crystal structure of PERK with compound 11 | Descriptor: | (2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide, Eukaryotic translation initiation factor 2-alpha kinase 3 | Authors: | Zhu, G, Surman, M.D, Mulvihill, M.J. | Deposit date: | 2022-10-07 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors. Pharmaceutics, 14, 2022
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8EQD
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![BU of 8eqd by Molmil](/molmil-images/mine/8eqd) | Co-crystal structure of PERK with compound 24 | Descriptor: | (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide, Eukaryotic translation initiation factor 2-alpha kinase 3 | Authors: | Zhu, G, Surman, M.D, Mulvihill, M.J. | Deposit date: | 2022-10-07 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.92 Å) | Cite: | Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors. Pharmaceutics, 14, 2022
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8EQE
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![BU of 8eqe by Molmil](/molmil-images/mine/8eqe) | Co-crystal structure of PERK with compound 26 | Descriptor: | (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide, Eukaryotic translation initiation factor 2-alpha kinase 3 | Authors: | Zhu, G, Surman, M.D, Mulvihill, M.J. | Deposit date: | 2022-10-07 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.559 Å) | Cite: | Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors. Pharmaceutics, 14, 2022
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7UT5
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![BU of 7ut5 by Molmil](/molmil-images/mine/7ut5) | Acinetobacter baumannii dihydroorotate dehydrogenase bound with inhibitor DSM186 | Descriptor: | (4R)-7-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]imidazo[1,2-a]pyrimidin-5-amine, Dihydroorotate dehydrogenase (quinone), FLAVIN MONONUCLEOTIDE, ... | Authors: | Deng, X, Phillips, M, Tomchick, D. | Deposit date: | 2022-04-26 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Repurposed dihydroorotate dehydrogenase inhibitors with efficacy against drug-resistant Acinetobacter baumannii. Proc.Natl.Acad.Sci.USA, 119, 2022
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7MF0
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![BU of 7mf0 by Molmil](/molmil-images/mine/7mf0) | Co-crystal structure of PERK with inhibitor (R)-2-amino-N-cyclopropyl-5-(4-(2-(3,5-difluorophenyl)-2-hydroxyacetamido)-2-methylphenyl)nicotinamide | Descriptor: | 2-amino-N-cyclopropyl-5-(4-{[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino}-2-methylphenyl)pyridine-3-carboxamide, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3 | Authors: | Wiens, B, Koszelak-Rosenblum, M, Surman, M.D, Zhu, G, Mulvihill, M.J. | Deposit date: | 2021-04-08 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.809 Å) | Cite: | Discovery of 2-amino-3-amido-5-aryl-pyridines as highly potent, orally bioavailable, and efficacious PERK kinase inhibitors. Bioorg.Med.Chem.Lett., 43, 2021
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6VTN
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![BU of 6vtn by Molmil](/molmil-images/mine/6vtn) | |
6N83
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![BU of 6n83 by Molmil](/molmil-images/mine/6n83) | Crystal structure of human FPPS in complex with an allosteric inhibitor YF-02037 | Descriptor: | CHLORIDE ION, Farnesyl pyrophosphate synthase, PHOSPHATE ION, ... | Authors: | Park, J, Schilling, M.A, Berghuis, A.M. | Deposit date: | 2018-11-28 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Chirality-Driven Mode of Binding of alpha-Aminophosphonic Acid-Based Allosteric Inhibitors of the Human Farnesyl Pyrophosphate Synthase (hFPPS). J.Med.Chem., 62, 2019
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7SJ5
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![BU of 7sj5 by Molmil](/molmil-images/mine/7sj5) | |
6NZX
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![BU of 6nzx by Molmil](/molmil-images/mine/6nzx) | Hadesarchaea YNP_N21 cytochrome b5 domain protein (KUO41884.1) | Descriptor: | Cytochrome B5, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Teakel, S.L, Marama, M.S, Aragao, D, Forwood, J.K, Cahill, M.A. | Deposit date: | 2019-02-14 | Release date: | 2019-03-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Hadesarchaea YNP_N21 cytochrome b5 domain protein (KUO41884.1) To Be Published
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7M98
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![BU of 7m98 by Molmil](/molmil-images/mine/7m98) | ATAD2 bromodomain complexed with histone H4K5ac (res 1-10) ligand | Descriptor: | ATPase family AAA domain-containing protein 2, Histone H4 | Authors: | Malone, K.L, Phillips, M, Nix, J.C, Glass, K.C. | Deposit date: | 2021-03-30 | Release date: | 2021-09-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Coordination of Di-Acetylated Histone Ligands by the ATAD2 Bromodomain. Int J Mol Sci, 22, 2021
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1LX8
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![BU of 1lx8 by Molmil](/molmil-images/mine/1lx8) | Regulation of directionality in bacteriophage lambda site-specific recombination: structure of the Xis protein | Descriptor: | Excisionase | Authors: | Sam, M.D, Papagiannis, C, Connolly, K.M, Corselli, L, Iwahara, J, Lee, J, Phillips, M, Wojciak, J.M, Johnson, R.C, Clubb, R.T. | Deposit date: | 2002-06-04 | Release date: | 2003-06-10 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Regulation of directionality in bacteriophage lambda site-specific recombination: structure of the Xis protein J.Mol.Biol., 324, 2002
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8DEI
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![BU of 8dei by Molmil](/molmil-images/mine/8dei) | Structure of the Cac1 KER domain | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Maltodextrin-binding protein,Chromatin assembly factor 1 subunit p90 fusion, ... | Authors: | Rosas, R, Churchill, M.E.A. | Deposit date: | 2022-06-20 | Release date: | 2023-07-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | A novel single alpha-helix DNA-binding domain in CAF-1 promotes gene silencing and DNA damage survival through tetrasome-length DNA selectivity and spacer function. Elife, 12, 2023
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5FI8
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![BU of 5fi8 by Molmil](/molmil-images/mine/5fi8) | Crystal structure of plasmodium falciparum dihydroorotate dehydrogenase bounded with DSM422 (Tetrahydro-2-naphthyl and 2-indanyl triazolopyrimidine) | Descriptor: | 2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Deng, X, Kokkonda, S, Tomchick, D, Phillips, M. | Deposit date: | 2015-12-22 | Release date: | 2016-05-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Tetrahydro-2-naphthyl and 2-Indanyl Triazolopyrimidines Targeting Plasmodium falciparum Dihydroorotate Dehydrogenase Display Potent and Selective Antimalarial Activity. J.Med.Chem., 59, 2016
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5MWV
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![BU of 5mwv by Molmil](/molmil-images/mine/5mwv) | Solid-state NMR Structure of outer membrane protein G in lipid bilayers | Descriptor: | Outer membrane protein G | Authors: | Retel, J.S, Nieuwkoop, A.J, Hiller, M, Higman, V.A, Barbet-Massin, E, Stanek, J, Andreas, L.B, Franks, W.T, van Rossum, B.-J, Vinothkumar, K.R, Handel, L, de Palma, G.G, Bardiaux, B, Pintacuda, G, Emsley, L, Kuelbrandt, W, Oschkinat, H. | Deposit date: | 2017-01-20 | Release date: | 2017-12-27 | Last modified: | 2024-05-15 | Method: | SOLID-STATE NMR | Cite: | Structure of outer membrane protein G in lipid bilayers. Nat Commun, 8, 2017
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1NBU
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![BU of 1nbu by Molmil](/molmil-images/mine/1nbu) | 7,8-Dihydroneopterin Aldolase Complexed with Product From Mycobacterium Tuberculosis | Descriptor: | 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE, Probable dihydroneopterin aldolase | Authors: | Goulding, C.W, Apostol, M.I, Sawaya, M.R, Phillips, M, Parseghian, A, Eisenberg, D, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2002-12-03 | Release date: | 2004-01-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Regulation by oligomerization in a mycobacterial folate biosynthetic enzyme. J.Mol.Biol., 349, 2005
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7NTH
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![BU of 7nth by Molmil](/molmil-images/mine/7nth) | Structure of TAK1 in complex with compound 54 | Descriptor: | 2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G. | Deposit date: | 2021-03-09 | Release date: | 2021-04-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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7NTI
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![BU of 7nti by Molmil](/molmil-images/mine/7nti) | Structure of TAK1 in complex with compound 22 | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Mitogen-activated protein kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1, ... | Authors: | Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G. | Deposit date: | 2021-03-09 | Release date: | 2021-04-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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6N82
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![BU of 6n82 by Molmil](/molmil-images/mine/6n82) | Crystal structure of human FPPS in complex with an allosteric inhibitor YF-02037 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Farnesyl pyrophosphate synthase, ... | Authors: | Park, J, Schilling, M.A, Berghuis, A.M. | Deposit date: | 2018-11-28 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Chirality-Driven Mode of Binding of alpha-Aminophosphonic Acid-Based Allosteric Inhibitors of the Human Farnesyl Pyrophosphate Synthase (hFPPS). J.Med.Chem., 62, 2019
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1M5Q
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![BU of 1m5q by Molmil](/molmil-images/mine/1m5q) | Crystal structure of a novel Sm-like archaeal protein from Pyrobaculum aerophilum | Descriptor: | ACETIC ACID, CADMIUM ION, GLYCEROL, ... | Authors: | Mura, C, Phillips, M, Kozhukhovsky, A, Eisenberg, D. | Deposit date: | 2002-07-09 | Release date: | 2003-03-18 | Last modified: | 2017-05-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure and assembly of an augmented Sm-like archaeal protein 14-mer Proc.Natl.Acad.Sci.USA, 100, 2003
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6E0B
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![BU of 6e0b by Molmil](/molmil-images/mine/6e0b) | Plasmodium falciparum dihydroorotate dehydrogenase C276F mutant bound with triazolopyrimidine-based inhibitor DSM1 | Descriptor: | 5-methyl-7-(naphthalen-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-3,8-diium, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Tomchick, D.R, Phillips, M.A, Deng, X. | Deposit date: | 2018-07-06 | Release date: | 2018-11-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.099 Å) | Cite: | Identification and Mechanistic Understanding of Dihydroorotate Dehydrogenase Point Mutations in Plasmodium falciparum that Confer in Vitro Resistance to the Clinical Candidate DSM265. ACS Infect Dis, 5, 2019
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6BM7
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![BU of 6bm7 by Molmil](/molmil-images/mine/6bm7) | Crystal structure of Trypanosoma brucei AdoMetDC/prozyme heterodimer in complex with pyrimidineamine inhibitor UTSAM568 | Descriptor: | 1,4-DIAMINOBUTANE, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-amino-4-[(3,5-dibromophenyl)amino]-6-methylpyrimidin-1-ium, ... | Authors: | Volkov, O.A, Chen, Z, Phillips, M.A. | Deposit date: | 2017-11-13 | Release date: | 2018-01-03 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | Species-Selective Pyrimidineamine Inhibitors of Trypanosoma brucei S-Adenosylmethionine Decarboxylase. J. Med. Chem., 61, 2018
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