6RW2
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![BU of 6rw2 by Molmil](/molmil-images/mine/6rw2) | Bicycle Toxin Conjugate bound to EphA2 | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, ALA-ARG-ASP-CYS-PRO-LEU-VAL-ASN-PRO-LEU-CYS-LEU-HIS-PRO-GLY-TRP-THR-CYS, Ephrin type-A receptor 2, ... | Authors: | Brown, D.G, Schroeder, S, Chen, L. | Deposit date: | 2019-06-03 | Release date: | 2020-04-08 | Last modified: | 2020-05-06 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Identification and Optimization of EphA2-Selective Bicycles for the Delivery of Cytotoxic Payloads. J.Med.Chem., 63, 2020
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6RSE
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6RSD
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7NEU
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![BU of 7neu by Molmil](/molmil-images/mine/7neu) | Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (TAFIa) | Descriptor: | (1R,3S)-3-(4-ammoniobutyl)-1-(4-fluoro-2-(1-methyl-1H-imidazol-5-yl)benzyl)-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brown, D.G, Schaffner, A.P, Vuillard, L.M, Gloanec, P, Raimbauld, E. | Deposit date: | 2021-02-04 | Release date: | 2021-04-07 | Last modified: | 2021-04-21 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Phosphinanes and Azaphosphinanes as Potent and Selective Inhibitors of Activated Thrombin-Activatable Fibrinolysis Inhibitor (TAFIa). J.Med.Chem., 64, 2021
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7NEE
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![BU of 7nee by Molmil](/molmil-images/mine/7nee) | Inhibitor Complex with Thrombin Activatable Fibrinolysis inhibitor (TAFIa) | Descriptor: | (1R,3S)-3-(4-ammoniobutyl)-1-benzyl-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide, Carboxypeptidase B2, ZINC ION | Authors: | Brown, D.G, Schaffner, A.P, Gloanec, P, Raimbaud, E, Vuillard, L.M. | Deposit date: | 2021-02-03 | Release date: | 2021-04-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Phosphinanes and Azaphosphinanes as Potent and Selective Inhibitors of Activated Thrombin-Activatable Fibrinolysis Inhibitor (TAFIa). J.Med.Chem., 64, 2021
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7BO7
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![BU of 7bo7 by Molmil](/molmil-images/mine/7bo7) | CRYSTAL STRUCTURE OF THE HUMAN PRMT5:MEP50 COMPLEX with JNJB44355437 | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-[(4~{a}~{S},7~{a}~{S})-4-azanyl-1,4,4~{a},7~{a}-tetrahydropyrrolo[2,3-d]pyrimidin-7-yl]-5-(quinolin-7-yloxymethyl)oxolane-3,4-diol, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Brown, D, Robinson, C, Carr, K.H, Pande, V. | Deposit date: | 2021-01-24 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | CRYSTAL STRUCTURE OF THE HUMAN PRMT5:MEP50 COMPLEX with JNJB44355437 To Be Published
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6RLL
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![BU of 6rll by Molmil](/molmil-images/mine/6rll) | CRYSTAL STRUCTURE OF THE HUMAN PRMT5:MEP50 COMPLEX with JNJ44064146 | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5 | Authors: | Brown, D.G, Robinson, C.M, Pande, V. | Deposit date: | 2019-05-02 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | A chemical probe for the methyl transferase PRMT5 with a novel
binding mode To Be Published
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6RLQ
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![BU of 6rlq by Molmil](/molmil-images/mine/6rlq) | CRYSTAL STRUCTURE OF THE HUMAN PRMT5:MEP50 COMPLEX with JNJ45031882 | Descriptor: | (1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclop entane-1,2-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5 | Authors: | Brown, D.G, Robinson, C.M, Pande, V. | Deposit date: | 2019-05-02 | Release date: | 2020-07-15 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | CRYSTAL STRUCTURE OF THE HUMAN PRMT5:MEP50 COMPLEX with JNJ45031882 To Be Published
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6RSB
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6RSH
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6RSC
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2DBE
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![BU of 2dbe by Molmil](/molmil-images/mine/2dbe) | CRYSTAL STRUCTURE OF A BERENIL-DODECANUCLEOTIDE COMPLEX: THE ROLE OF WATER IN SEQUENCE-SPECIFIC LIGAND BINDING | Descriptor: | BERENIL, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | Authors: | Brown, D.G, Sanderson, M.R, Skelly, J.V, Jenkins, T.C, Brown, T, Garman, E, Stuart, D.I, Neidle, S. | Deposit date: | 1990-03-19 | Release date: | 1991-07-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of a berenil-dodecanucleotide complex: the role of water in sequence-specific ligand binding. EMBO J., 9, 1990
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2YIY
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![BU of 2yiy by Molmil](/molmil-images/mine/2yiy) | Crystal structure of compound 8 bound to TAK1-TAB | Descriptor: | (1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YLIDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 7, TGF-BETA-ACTIVATED KINASE 1 AND MAP3K7-BINDING PROTEIN 1 | Authors: | Brown, D.G, Phillips, C. | Deposit date: | 2011-05-17 | Release date: | 2012-05-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | The Discovery and Synthesis of Selective Dfg-Out Tak-1 Inhibitors To be Published
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1D63
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![BU of 1d63 by Molmil](/molmil-images/mine/1d63) | CRYSTAL STRUCTURE OF A BERENIL-D(CGCAAATTTGCG) COMPLEX; AN EXAMPLE OF DRUG-DNA RECOGNITION BASED ON SEQUENCE-DEPENDENT STRUCTURAL FEATURES | Descriptor: | BERENIL, DNA (5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3'), MAGNESIUM ION | Authors: | Brown, D.G, Sanderson, M.R, Garman, E, Neidle, S. | Deposit date: | 1992-03-02 | Release date: | 1993-01-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of a berenil-d(CGCAAATTTGCG) complex. An example of drug-DNA recognition based on sequence-dependent structural features. J.Mol.Biol., 226, 1992
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2JEW
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6QDZ
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![BU of 6qdz by Molmil](/molmil-images/mine/6qdz) | P38 alpha complex with AR117045 | Descriptor: | 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | Authors: | Brown, D.G, Hurley, C, Irving, S.L. | Deposit date: | 2019-01-03 | Release date: | 2020-01-29 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | P38 alpha complex with AR117045 To Be Published
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6QE1
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![BU of 6qe1 by Molmil](/molmil-images/mine/6qe1) | P38 alpha complex with AR117046 | Descriptor: | 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | Authors: | Brown, D.G, Hurley, C, Irving, S.L. | Deposit date: | 2019-01-03 | Release date: | 2020-01-29 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | P38 alpha complex with AR117045 and AR117046 To Be Published
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6EZU
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![BU of 6ezu by Molmil](/molmil-images/mine/6ezu) | Schistosoma mansoni Phosphodiesterase 4A | Descriptor: | ADENOSINE MONOPHOSPHATE, ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, MAGNESIUM ION, ... | Authors: | Brown, D.G, Schroeder, S, Gil, C. | Deposit date: | 2017-11-16 | Release date: | 2018-12-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | The structure of Schistosoma mansoni Phosphodiesterase 4A in complex with cAMP To Be Published
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6FG5
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2XDE
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![BU of 2xde by Molmil](/molmil-images/mine/2xde) | Crystal structure of the complex of PF-3450074 with an engineered HIV capsid N terminal domain | Descriptor: | GAG POLYPROTEIN, N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHENYL-L-PHENYLALANINAMIDE | Authors: | Brown, D.G, Irving, S.L, Anderson, M, Bazin, R. | Deposit date: | 2010-04-30 | Release date: | 2010-12-22 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | HIV Capsid is a Tractable Target for Small Molecule Therapeutic Intervention. Plos Pathog., 6, 2010
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3ZW3
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![BU of 3zw3 by Molmil](/molmil-images/mine/3zw3) | Fragment based discovery of a novel and selective PI3 Kinase inhibitor | Descriptor: | N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | Authors: | Brown, D.G, Hughes, S.J, Milan, D.S, Kilty, I.C, Lewthwaite, R.A, Mathias, J.P, O'Reilly, M.A, Pannifer, A, Phelan, A, Baldock, D.A. | Deposit date: | 2011-07-28 | Release date: | 2011-09-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Fragment based discovery of a novel and selective PI3 kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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6XZ4
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![BU of 6xz4 by Molmil](/molmil-images/mine/6xz4) | Crystal structure of TLNRD1 | Descriptor: | Talin rod domain-containing protein 1 | Authors: | Cowell, A, Singh, A.K, Brown, D.G, Goult, B.T. | Deposit date: | 2020-02-01 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Talin rod domain-containing protein 1 (TLNRD1) is a novel actin-bundling protein which promotes filopodia formation. J.Cell Biol., 220, 2021
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6XZ3
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![BU of 6xz3 by Molmil](/molmil-images/mine/6xz3) | Crystal structure of TLNRD1 4-helix bundle | Descriptor: | 1,2-ETHANEDIOL, Talin rod domain-containing protein 1 | Authors: | Cowell, A, Singh, A.K, Brown, D.G, Goult, B.T. | Deposit date: | 2020-02-01 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Talin rod domain-containing protein 1 (TLNRD1) is a novel actin-bundling protein which promotes filopodia formation. J.Cell Biol., 220, 2021
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6RFN
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![BU of 6rfn by Molmil](/molmil-images/mine/6rfn) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1018 | Descriptor: | 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(3-methoxyphenyl)prop-2-ynamide, FORMIC ACID, GLYCEROL, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2019-04-15 | Release date: | 2019-07-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2). Bioorg.Med.Chem., 27, 2019
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6DKW
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