6QDD
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![BU of 6qdd by Molmil](/molmil-images/mine/6qdd) | Leishmania major N-myristoyltransferase in complex with thienopyrimidine inhibitor IMP-0000105 | Descriptor: | 2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile, DIMETHYL SULFOXIDE, Glycylpeptide N-tetradecanoyltransferase, ... | Authors: | Brannigan, J.A. | Deposit date: | 2019-01-01 | Release date: | 2020-05-06 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes. J.Med.Chem., 63, 2020
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6QDC
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6QDG
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![BU of 6qdg by Molmil](/molmil-images/mine/6qdg) | Leishmania major N-myristoyltransferase in complex with quinazoline inhibitor IMP-0000169 | Descriptor: | 3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile, Glycylpeptide N-tetradecanoyltransferase, MAGNESIUM ION, ... | Authors: | Brannigan, J.A. | Deposit date: | 2019-01-01 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes. J.Med.Chem., 63, 2020
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7U9S
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![BU of 7u9s by Molmil](/molmil-images/mine/7u9s) | Crystal structure of human D-amino acid oxidase in complex with inhibitor | Descriptor: | 5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,4-dihydropyrazine-2,3-dione, D-amino-acid oxidase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Skene, R.J, Bell, J.A. | Deposit date: | 2022-03-11 | Release date: | 2022-06-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrodinger Computational Platform. J.Med.Chem., 65, 2022
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5O6J
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![BU of 5o6j by Molmil](/molmil-images/mine/5o6j) | Human NMT1 in complex with myristoyl-CoA and inhibitor IMP-1031 | Descriptor: | 1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine, Glycylpeptide N-tetradecanoyltransferase 1, MAGNESIUM ION, ... | Authors: | Brannigan, J.A, Wilkinson, A.J. | Deposit date: | 2017-06-06 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Fragment-derived inhibitors of human N-myristoyltransferase block capsid assembly and replication of the common cold virus. Nat Chem, 10, 2018
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7U9U
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![BU of 7u9u by Molmil](/molmil-images/mine/7u9u) | Crystal structure of human D-amino acid oxidase in complex with inhibitor | Descriptor: | (3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile, BENZOIC ACID, D-amino-acid oxidase, ... | Authors: | Skene, R.J, Bell, J.A. | Deposit date: | 2022-03-11 | Release date: | 2022-06-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrodinger Computational Platform. J.Med.Chem., 65, 2022
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5O7I
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![BU of 5o7i by Molmil](/molmil-images/mine/5o7i) | ERK5 in complex with a pyrrole inhibitor | Descriptor: | 4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-~{N}-pyridin-3-yl-1~{H}-pyrrole-2-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 7 | Authors: | Tucker, J.A, Heptinstall, A, Myers, S. | Deposit date: | 2017-06-08 | Release date: | 2018-06-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Identification of a novel orally bioavailable ERK5 inhibitor with selectivity over p38 alpha and BRD4. Eur.J.Med.Chem., 178, 2019
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5O6H
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![BU of 5o6h by Molmil](/molmil-images/mine/5o6h) | Human NMT1 in complex with myristoyl-CoA and inhibitor IMP-917 | Descriptor: | 1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Brannigan, J.A, Wilkinson, A.J. | Deposit date: | 2017-06-06 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Fragment-derived inhibitors of human N-myristoyltransferase block capsid assembly and replication of the common cold virus. Nat Chem, 10, 2018
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6QDF
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![BU of 6qdf by Molmil](/molmil-images/mine/6qdf) | Leishmania major N-myristoyltransferase in complex with thienopyrimidine inhibitor IMP-0000096 | Descriptor: | 3-[[6-tert-butyl-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile, Glycylpeptide N-tetradecanoyltransferase, MAGNESIUM ION, ... | Authors: | Brannigan, J.A. | Deposit date: | 2019-01-01 | Release date: | 2020-05-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes. J.Med.Chem., 63, 2020
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6QD9
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![BU of 6qd9 by Molmil](/molmil-images/mine/6qd9) | Leishmania major N-myristoyltransferase in complex with thienopyrimidine inhibitor IMP-0000065 | Descriptor: | 3-[[2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile, Glycylpeptide N-tetradecanoyltransferase, MAGNESIUM ION, ... | Authors: | Brannigan, J.A. | Deposit date: | 2019-01-01 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes. J.Med.Chem., 63, 2020
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6QDH
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![BU of 6qdh by Molmil](/molmil-images/mine/6qdh) | Leishmania major N-myristoyltransferase in complex with quinazoline inhibitor IMP-0000906 | Descriptor: | 4-[ethyl(methyl)amino]-2-[methyl-(1-methylpiperidin-4-yl)amino]-~{N}-(1,3,5-trimethylpyrazol-4-yl)quinazoline-6-sulfonamide, Glycylpeptide N-tetradecanoyltransferase, MAGNESIUM ION, ... | Authors: | Brannigan, J.A. | Deposit date: | 2019-01-01 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes. J.Med.Chem., 63, 2020
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6QDE
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![BU of 6qde by Molmil](/molmil-images/mine/6qde) | Leishmania major N-myristoyltransferase in complex with thienopyrimidine inhibitor IMP-0000877 | Descriptor: | 3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile, Glycylpeptide N-tetradecanoyltransferase, MAGNESIUM ION, ... | Authors: | Brannigan, J.A. | Deposit date: | 2019-01-01 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes. J.Med.Chem., 63, 2020
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7USL
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![BU of 7usl by Molmil](/molmil-images/mine/7usl) | Integrin alphaM/beta2 ectodomain in complex with adenylate cyclase toxin RTX751 and M1F5 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Goldsmith, J.A, McLellan, J.S. | Deposit date: | 2022-04-25 | Release date: | 2022-08-17 | Last modified: | 2022-09-14 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Structural basis for non-canonical integrin engagement by Bordetella adenylate cyclase toxin. Cell Rep, 40, 2022
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7USM
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![BU of 7usm by Molmil](/molmil-images/mine/7usm) | Integrin alphaM/beta2 ectodomain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Goldsmith, J.A, McLellan, J.S. | Deposit date: | 2022-04-25 | Release date: | 2022-08-17 | Last modified: | 2022-09-14 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Structural basis for non-canonical integrin engagement by Bordetella adenylate cyclase toxin. Cell Rep, 40, 2022
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5O48
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![BU of 5o48 by Molmil](/molmil-images/mine/5o48) | P.vivax NMT with an aminomethylindazole inhibitor bound | Descriptor: | 1-[5-(4-fluoranyl-2-methyl-phenyl)-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine, 2-oxopentadecyl-CoA, CHLORIDE ION, ... | Authors: | Brannigan, J.A, Wilkinson, A.J. | Deposit date: | 2017-05-26 | Release date: | 2018-05-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Fragment-derived inhibitors of human N-myristoyltransferase block capsid assembly and replication of the common cold virus. Nat Chem, 10, 2018
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6XKL
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![BU of 6xkl by Molmil](/molmil-images/mine/6xkl) | SARS-CoV-2 HexaPro S One RBD up | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Wrapp, D, Hsieh, C.-L, Goldsmith, J.A, McLellan, J.S. | Deposit date: | 2020-06-26 | Release date: | 2020-07-15 | Last modified: | 2020-09-30 | Method: | ELECTRON MICROSCOPY (3.21 Å) | Cite: | Structure-based design of prefusion-stabilized SARS-CoV-2 spikes. Science, 369, 2020
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5O4V
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![BU of 5o4v by Molmil](/molmil-images/mine/5o4v) | P.vivax NMT with aminomethylindazole and quinoline inhibitors bound | Descriptor: | 1-[5-(4-fluoranyl-2-methyl-phenyl)-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine, 2-oxopentadecyl-CoA, CHLORIDE ION, ... | Authors: | Brannigan, J.A, Wilkinson, A.J. | Deposit date: | 2017-05-31 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Fragment-derived inhibitors of human N-myristoyltransferase block capsid assembly and replication of the common cold virus. Nat Chem, 10, 2018
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5OOG
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![BU of 5oog by Molmil](/molmil-images/mine/5oog) | Human biliverdin IX beta reductase: NADP/Phloxine B ternary complex | Descriptor: | Flavin reductase (NADPH), GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Manso, J.A, Pereira, P.J.B. | Deposit date: | 2017-08-07 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | In silicoand crystallographic studies identify key structural features of biliverdin IX beta reductase inhibitors having nanomolar potency. J. Biol. Chem., 293, 2018
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5ORF
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![BU of 5orf by Molmil](/molmil-images/mine/5orf) | Structure of ovine serum albumin in P1 space group | Descriptor: | DI(HYDROXYETHYL)ETHER, PROLINE, Serum albumin, ... | Authors: | Talaj, J.A, Bujacz, A, Bujacz, G, Pietrzyk-Brzezinska, A.J. | Deposit date: | 2017-08-16 | Release date: | 2017-11-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Crystal structures of serum albumins from domesticated ruminants and their complexes with 3,5-diiodosalicylic acid. Acta Crystallogr D Struct Biol, 73, 2017
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5OR5
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5ORI
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![BU of 5ori by Molmil](/molmil-images/mine/5ori) | Structure of caprine serum albumin in orthorhombic crystal system | Descriptor: | Albumin | Authors: | Bujacz, A, Talaj, J.A, Bujacz, G, Pietrzyk-Brzezinska, A.J. | Deposit date: | 2017-08-16 | Release date: | 2017-11-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Crystal structures of serum albumins from domesticated ruminants and their complexes with 3,5-diiodosalicylic acid. Acta Crystallogr D Struct Biol, 73, 2017
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5OTB
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![BU of 5otb by Molmil](/molmil-images/mine/5otb) | Structure of caprine serum albumin in P1 space group | Descriptor: | Albumin, DI(HYDROXYETHYL)ETHER, PROLINE, ... | Authors: | Talaj, J.A, Bujacz, A, Bujacz, G. | Deposit date: | 2017-08-21 | Release date: | 2017-11-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structures of serum albumins from domesticated ruminants and their complexes with 3,5-diiodosalicylic acid. Acta Crystallogr D Struct Biol, 73, 2017
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4UWM
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![BU of 4uwm by Molmil](/molmil-images/mine/4uwm) | Type II Baeyer-Villiger monooxygenase.The oxygenating constituent of 3,6-diketocamphane monooxygenase from CAM plasmid of Pseudomonas putida in complex with FMN. | Descriptor: | 3,6-DIKETOCAMPHANE 1,6 MONOOXYGENASE, DI(HYDROXYETHYL)ETHER, FLAVIN MONONUCLEOTIDE, ... | Authors: | Isupov, M.N, Schroeder, E, Gibson, R.P, Beecher, J, Donadio, G, Saneei, V, Dcunha, S, McGhie, E.J, Sayer, C, Davenport, C.F, Lau, P.C, Hasegawa, Y, Iwaki, H, Kadow, M, Loschinski, K, Bornscheuer, U.T, Bourenkov, G, Littlechild, J.A. | Deposit date: | 2014-08-12 | Release date: | 2015-08-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Oxygenating Constituent of 3,6-Diketocamphane Monooxygenase from the Cam Plasmid of Pseudomonas Putida: The First Crystal Structure of a Type II Baeyer-Villiger Monooxygenase. Acta Crystallogr.,Sect.D, 71, 2015
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2ACL
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![BU of 2acl by Molmil](/molmil-images/mine/2acl) | Liver X-Receptor alpha Ligand Binding Domain with SB313987 | Descriptor: | 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE, Oxysterols receptor LXR-alpha, RETINOIC ACID, ... | Authors: | Jaye, M.C, Krawiec, J.A, Campobasso, N, Smallwood, A, Qiu, C, Lu, Q, Kerrigan, J.J. | Deposit date: | 2005-07-19 | Release date: | 2005-09-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of substituted maleimides as liver x receptor agonists and determination of a ligand-bound crystal structure. J.Med.Chem., 48, 2005
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3KPB
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![BU of 3kpb by Molmil](/molmil-images/mine/3kpb) | Crystal Structure of the CBS domain pair of protein MJ0100 in complex with 5 -methylthioadenosine and S-adenosyl-L-methionine. | Descriptor: | GLYCEROL, S-ADENOSYLMETHIONINE, Uncharacterized protein MJ0100 | Authors: | Lucas, M, Oyenarte, I, Garcia, I.G, Arribas, E.A, Encinar, J.A, Kortazar, D, Fernandez, J.A, Mato, J.M, Martinez-Cruz, L.A. | Deposit date: | 2009-11-16 | Release date: | 2010-01-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Binding of S-Methyl-5'-Thioadenosine and S-Adenosyl-l-Methionine to Protein MJ0100 Triggers an Open-to-Closed Conformational Change in Its CBS Motif Pair. J.Mol.Biol., 396, 2010
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