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1D63
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BU of 1d63 by Molmil
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
6QDZ
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BU of 6qdz by Molmil
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
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:P38 alpha complex with AR117045
To Be Published
6QE1
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BU of 6qe1 by Molmil
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
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:P38 alpha complex with AR117045 and AR117046
To Be Published
2DBE
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BU of 2dbe by Molmil
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
6RLQ
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BU of 6rlq by Molmil
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
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:CRYSTAL STRUCTURE OF THE HUMAN PRMT5:MEP50 COMPLEX with JNJ45031882
To Be Published
6RLL
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BU of 6rll by Molmil
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
6EZU
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BU of 6ezu by Molmil
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
6FG5
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BU of 6fg5 by Molmil
Schistosoma mansoni Phosphodiesterase 4A
Descriptor: MAGNESIUM ION, Phosphodiesterase, ZINC ION
Authors:Brown, D.G, Schroeder, S, Gil, C.
Deposit date:2018-01-10
Release date:2019-01-30
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:The structure of Schistosoma mansoni Phosphodiesterase 4A
To Be Published
2XDE
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BU of 2xde by Molmil
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:2019-05-22
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:HIV Capsid is a Tractable Target for Small Molecule Therapeutic Intervention.
Plos Pathog., 6, 2010
2YIY
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BU of 2yiy by Molmil
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
3ZW3
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BU of 3zw3 by Molmil
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:2018-02-07
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
6RSE
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BU of 6rse by Molmil
Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Descriptor: Tyrosine-protein kinase JAK1, methyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate
Authors:Brown, D.G, Lupardus, P.J.
Deposit date:2019-05-21
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
To Be Published
6RSD
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BU of 6rsd by Molmil
Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Descriptor: 1-[4-(cyanomethyl)-1-[(3-oxidanyl-4-phenyl-phenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide, Tyrosine-protein kinase JAK1
Authors:Brown, D.G, Lupardus, P.J.
Deposit date:2019-05-21
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
To Be Published
6RSH
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BU of 6rsh by Molmil
Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Descriptor: 1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide, Tyrosine-protein kinase JAK1
Authors:Brown, D.G, Lupardus, P.J.
Deposit date:2019-05-21
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
To Be Published
6RSB
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BU of 6rsb by Molmil
Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Descriptor: 1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide, Tyrosine-protein kinase JAK1
Authors:Brown, D.G, Lupardus, P.J.
Deposit date:2019-05-21
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
To Be Published
6RSC
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BU of 6rsc by Molmil
Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Descriptor: 1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide, Tyrosine-protein kinase JAK1
Authors:Brown, D.G, Lupardus, P.J.
Deposit date:2019-05-21
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
To Be Published
2JEW
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BU of 2jew by Molmil
Crystal structure of ((2S)-5-amino-2-((1-n-propyl-1H-imidazol-4-yl) methyl)pentanoic acid) UK396,082 a TAFIa inhibitor, Bound to Activated Porcine Pancreatic carboxypeptidaseB
Descriptor: (2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTANOIC ACID, CARBOXYPEPTIDASE B, ZINC ION
Authors:Brown, D.G, Moore, R.S.
Deposit date:2007-01-24
Release date:2007-11-20
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of potent & selective inhibitors of activated thrombin-activatable fibrinolysis inhibitor for the treatment of thrombosis.
J. Med. Chem., 50, 2007
5NJ6
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BU of 5nj6 by Molmil
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
5NDD
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BU of 5ndd by Molmil
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
5NDZ
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BU of 5ndz by Molmil
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
6FV9
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BU of 6fv9 by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-007
Descriptor: 1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione, GLYCEROL, MAGNESIUM ION, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-03-01
Release date:2019-03-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:TbrPDEB1 structure with inhibitor NPD-007
To be published
6FT0
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BU of 6ft0 by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-425
Descriptor: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-02-20
Release date:2019-03-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:hPDE4D2 structure with inhibitor NPD-425
To be published
6FTW
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BU of 6ftw by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-048
Descriptor: 1,2-ETHANEDIOL, 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-02-24
Release date:2019-03-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors.
Bioorg.Med.Chem., 27, 2019
6FTA
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BU of 6fta by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-3098
Descriptor: (4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-02-20
Release date:2019-03-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:hPDE4D2 structure with inhibitor NPD-3098
To be published
6GXQ
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BU of 6gxq by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1335
Descriptor: 3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE, GLYCEROL, GUANIDINE, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-06-27
Release date:2019-07-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019

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