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
| 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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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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6RSE
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6RSD
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6RSH
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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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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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6RSB
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6RSC
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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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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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2JEW
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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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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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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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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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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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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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5NJ6
| Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in ternary complex with Fab3949 and AZ7188 at 4.0 angstrom resolution | Descriptor: | Fab3949 H, Fab3949 L, Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2 | Authors: | Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N. | Deposit date: | 2017-03-28 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (4 Å) | Cite: | Structural insight into allosteric modulation of protease-activated receptor 2. Nature, 545, 2017
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5NDD
| Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ8838 at 2.8 angstrom resolution | Descriptor: | (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol, Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, PHOSPHATE ION, ... | Authors: | Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N. | Deposit date: | 2017-03-08 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.801 Å) | Cite: | Structural insight into allosteric modulation of protease-activated receptor 2. Nature, 545, 2017
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5NDZ
| Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ3451 at 3.6 angstrom resolution | Descriptor: | 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide, Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, SODIUM ION | Authors: | Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N. | Deposit date: | 2017-03-09 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structural insight into allosteric modulation of protease-activated receptor 2. Nature, 545, 2017
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5N0G
| Crystal Structure of CobH T85A (precorrin-8x methyl mutase) complexed with C5 allyl-HBA | Descriptor: | 3-[(1~{R},2~{S},3~{S},4~{Z},7~{S},8~{S},9~{Z},15~{R},17~{R},18~{R},19~{R})-2,7,18-tris(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,7,12,12,15,17-heptamethyl-5-prop-2-enyl-3,8,15,18,19,21-hexahydrocorrin-8-yl]propanoic acid, GLYCEROL, Precorrin-8X methylmutase | Authors: | Nemoto-Smith, E.H, Lawrence, A.D, Brown, D.G, Warren, M.J. | Deposit date: | 2017-02-02 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Novel cobalamin analogues and their application in the trafficking of cobalamin in bacteria, worms and plants To Be Published
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4UN1
| Sirohaem decarboxylase AhbA/B - an enzyme with structural homology to the Lrp/AsnC transcription factor family that is part of the alternative haem biosynthesis pathway. | Descriptor: | 12,18-DIDECARBOXY-SIROHEME, PUTATIVE TRANSCRIPTIONAL REGULATOR, ASNC FAMILY | Authors: | Palmer, D.J, Brown, D.G, Warren, M.J, Pickersgill, R.W. | Deposit date: | 2014-05-23 | Release date: | 2014-06-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | The Structure, Function and Properties of Sirohaem Decarboxylase - an Enzyme with Structural Homology to a Transcription Factor Family that is Part of the Alternative Haem Biosynthesis Pathway. Mol.Microbiol., 93, 2014
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