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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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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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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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: | 2024-10-16 | | 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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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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6RSE
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6RSB
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6RSC
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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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2JEW
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6RSD
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6RSH
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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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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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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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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: | 2024-11-20 | | 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: | 2024-11-06 | | 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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2J95
 | | CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX | | Descriptor: | 5'-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-2,2'-BITHIOPHENE-5-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN, ... | | Authors: | Chan, C, Borthwick, A.D, Brown, D, Campbell, M, Chaudry, L, Chung, C.W, Convery, M.A, Hamblin, J.N, Johnstone, L, Kelly, H.A, Kleanthous, S, Burns-Kurtis, C.L, Patikis, A, Patel, C, Pateman, A.J, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E, Whitworth, C, Young, R.J, Zhou, P. | | Deposit date: | 2006-11-02 | | Release date: | 2007-03-20 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Factor Xa Inhibitors: S1 Binding Interactions of a Series of N-{(3S)-1-[(1S)-1-Methyl-2-Morpholin-4-Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}Sulfonamides.
J.Med.Chem., 50, 2007
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2VXY
 | | The structure of FTsZ from Bacillus subtilis at 1.7A resolution | | Descriptor: | CELL DIVISION PROTEIN FTSZ, CITRIC ACID, POTASSIUM ION | | Authors: | Barynin, V.V, Baker, P.J, Rice, D.W, Sedelnikova, S.E, Haydon, D.J, Stokes, N.R, Ure, R, Galbraith, G, Bennett, J.M, Brown, D.R, Heal, J.R, Sheridan, J.M, Aiwale, S.T, Chauhan, P.K, Srivastava, A, Taneja, A, Collins, I, Errington, J, Czaplewski, L.G. | | Deposit date: | 2008-07-15 | | Release date: | 2008-09-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | An Inhibitor of Ftsz with Potent and Selective Anti-Staphylococcal Activity.
Science, 321, 2008
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2VNT
 | | Urokinase-Type Plasminogen Activator Inhibitor Complex with a 1-(7- SULPHOAMIDOISOQUINOLINYL)GUANIDINE | | Descriptor: | 1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFONYL)-D-PROLINE, SULFATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | | Authors: | Fish, P.V, Barber, C.G, Brown, D.G, Butt, R, Henry, B.T, Horne, V, Huggins, J.P, McCleverty, D, Phillips, C, Webster, R, Dickinson, R.P, Collis, M.G, King, E, O'Gara, M, McIntosh, F. | | Deposit date: | 2008-02-07 | | Release date: | 2008-02-19 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Selective Urokinase-Type Plasminogen Activator (Upa) Inhibitors 4. 1-(7-Sulphonamidoisoquinolinyl) Guanidines
J.Med.Chem., 50, 2007
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1KI2
 | | CRYSTAL STRUCTURE OF THYMIDINE KINASE FROM HERPES SIMPLEX VIRUS TYPE I COMPLEXED WITH GANCICLOVIR | | Descriptor: | 9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE, SULFATE ION, THYMIDINE KINASE | | Authors: | Champness, J.N, Bennett, M.S, Wien, F, Brown, D.G, Visse, R, Sandhu, G, Davies, A, Rizkallah, P.J, Melitz, C, Summers, W.C, Sanderson, M.R. | | Deposit date: | 1998-05-15 | | Release date: | 1998-12-02 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Exploring the active site of herpes simplex virus type-1 thymidine kinase by X-ray crystallography of complexes with aciclovir and other ligands.
Proteins, 32, 1998
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