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4PLX
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BU of 4plx by Molmil
Crystal structure of the triple-helical stability element at the 3' end of MALAT1
Descriptor: Core ENE hairpin and A-rich tract from MALAT1
Authors:Brown, J.A, Bulkley, D, Wang, J, Valenstein, M.L, Yario, T.A, Steitz, T.A, Steitz, J.A.
Deposit date:2014-05-19
Release date:2014-06-25
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structural insights into the stabilization of MALAT1 noncoding RNA by a bipartite triple helix.
Nat.Struct.Mol.Biol., 21, 2014
7N1S
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BU of 7n1s by Molmil
Crystal Structure Analysis of Xac Nucleotide Pyrophosphatase/Phosphodiesterase
Descriptor: Phosphodiesterase-nucleotide pyrophosphatase, TETRAETHYLENE GLYCOL, ZINC ION
Authors:Fernandez, D, Li, L, Brown, J.A, Carozza, J.A.
Deposit date:2021-05-28
Release date:2022-06-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:ENPP1's regulation of extracellular cGAMP is a ubiquitous mechanism of attenuating STING signaling.
Proc.Natl.Acad.Sci.USA, 119, 2022
7MW8
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BU of 7mw8 by Molmil
Crystal Structure Analysis of Xac Nucleotide Pyrophosphatase/Phosphodiesterase
Descriptor: Phosphodiesterase-nucleotide pyrophosphatase, ZINC ION, pApG
Authors:Fernandez, D, Li, L, Brown, J.A.
Deposit date:2021-05-15
Release date:2022-05-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:ENPP1's regulation of extracellular cGAMP is a ubiquitous mechanism of attenuating STING signaling.
Proc.Natl.Acad.Sci.USA, 119, 2022
7MRJ
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BU of 7mrj by Molmil
Crystal structure of a novel ubiquitin-like TINCR
Descriptor: ACETATE ION, CHLORIDE ION, GLYCEROL, ...
Authors:Forouhar, F, Morgado-Palacin, L, Brown, J.A, Martinez, T, Pedrero, J.M.G, Reglero, C, Chaudhry, I, Vaughan, J, Rodriguez-Perales, S, Allonca, E, Granda-Diaz, R, Quinn, S.A, Fernandez, A.F, Fraga, M.F, Kim, A.L, Santos-Juanes, J, Owens, D.M, Rodrigo, J.P, Saghatelian, A, Ferrando, A.A.
Deposit date:2021-05-07
Release date:2022-03-16
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:The TINCR ubiquitin-like microprotein is a tumor suppressor in squamous cell carcinoma.
Nat Commun, 14, 2023
6B91
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BU of 6b91 by Molmil
Crystal structure of the N-terminal domain of human METTL16
Descriptor: 1,2-ETHANEDIOL, SODIUM ION, U6 small nuclear RNA (adenine-(43)-N(6))-methyltransferase
Authors:Ruszkowska, A, Ruszkowski, M, Dauter, Z, Brown, J.A.
Deposit date:2017-10-09
Release date:2018-04-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structural insights into the RNA methyltransferase domain of METTL16.
Sci Rep, 8, 2018
6B92
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BU of 6b92 by Molmil
Crystal Structure of the N-terminal domain of human METTL16 in complex with SAH
Descriptor: 1,2-ETHANEDIOL, S-ADENOSYL-L-HOMOCYSTEINE, U6 small nuclear RNA (adenine-(43)-N(6))-methyltransferase
Authors:Ruszkowska, A, Ruszkowski, M, Dauter, Z, Brown, J.A.
Deposit date:2017-10-09
Release date:2018-04-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural insights into the RNA methyltransferase domain of METTL16.
Sci Rep, 8, 2018
6SVS
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BU of 6svs by Molmil
Crystal Structure of U:A-U-rich RNA triple helix with 11 consecutive base triples
Descriptor: ADENOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE, CALCIUM ION, GLYCEROL, ...
Authors:Ruszkowska, A, Ruszkowski, M, Hulewicz, J.P, Dauter, Z, Brown, J.A.
Deposit date:2019-09-18
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Molecular structure of a U•A-U-rich RNA triple helix with 11 consecutive base triples.
Nucleic Acids Res., 48, 2020
6XKD
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BU of 6xkd by Molmil
Structure of ligand-bound mouse cGAMP hydrolase ENPP1
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ...
Authors:Fernandez, D, Li, L.
Deposit date:2020-06-26
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structure-Aided Development of Small-Molecule Inhibitors of ENPP1, the Extracellular Phosphodiesterase of the Immunotransmitter cGAMP.
Cell Chem Biol, 27, 2020
5FP8
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BU of 5fp8 by Molmil
Crystal structure of human KDM4D in complex with 3-4-methylthiophen-2- ylmethylaminopyridine-4-carboxylic acid
Descriptor: 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid, COBALT (II) ION, LYSINE-SPECIFIC DEMETHYLASE 4D, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FPB
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BU of 5fpb by Molmil
Crystal structure of human KDM4D in complex with 2-1H-pyrazol-4-yloxy- 3H,4H-pyrido-3,4-d-pyrimidin-4-one
Descriptor: 2-(1H-pyrazol-4-yloxy)-3H-pyrido[3,4-d]pyrimidin-4-one, COBALT (II) ION, LYSINE-SPECIFIC DEMETHYLASE 4D, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FP7
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BU of 5fp7 by Molmil
Crystal structure of human KDM4D in complex with 3-4-methylthiophen-2- yl methylaminopyridine-4-carboxylic acid
Descriptor: 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid, FE (II) ION, GLYCEROL, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-11-09
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cell Penetrant Inhibitors of the KDM4 and KDM5 Families of Histone Lysine Demethylases. 2. Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives.
J. Med. Chem., 59, 2016
5FP4
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BU of 5fp4 by Molmil
Crystal structure of human KDM4D in complex with 3-(4- phenylbutanamido)pyridine-4-carboxylic acid
Descriptor: 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid, FE (II) ION, GLYCEROL, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FP3
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BU of 5fp3 by Molmil
Cell penetrant inhibitors of the JMJD2 (KDM4) and JARID1 (KDM5) families of histone lysine demethylases
Descriptor: 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid, BICINE, COBALT (II) ION, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2019-10-30
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FPA
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BU of 5fpa by Molmil
Crystal structure of human KDM4D in complex with 3H,4H-pyrido-3,4-d- pyrimidin-4-one
Descriptor: 3H-pyrido[3,4-d]pyrimidin-4-one, COBALT (II) ION, LYSINE-SPECIFIC DEMETHYLASE 4D, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FP9
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BU of 5fp9 by Molmil
Crystal structure of human KDM4D in complex with 3-aminopyridine-4- carboxylic acid
Descriptor: 3-AMINOPYRIDINE-4-CARBOXYLIC ACID, COBALT (II) ION, GLYCEROL, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
6E4T
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BU of 6e4t by Molmil
Structure of AMPK bound to activator
Descriptor: 1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ...
Authors:Calabrese, M.F, Kurumbail, R.G.
Deposit date:2018-07-18
Release date:2018-08-08
Last modified:2018-09-05
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).
J. Med. Chem., 61, 2018
6E4U
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BU of 6e4u by Molmil
Structure of AMPK bound to activator
Descriptor: 1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ...
Authors:Calabrese, M.F, Kurumbail, R.G.
Deposit date:2018-07-18
Release date:2018-08-08
Last modified:2018-09-05
Method:X-RAY DIFFRACTION (3.27 Å)
Cite:Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).
J. Med. Chem., 61, 2018
6E4W
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BU of 6e4w by Molmil
Structure of AMPK bound to activator
Descriptor: 1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ...
Authors:Calabrese, M.F, Kurumbail, R.G.
Deposit date:2018-07-18
Release date:2018-08-08
Last modified:2018-09-05
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).
J. Med. Chem., 61, 2018
5KQ5
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BU of 5kq5 by Molmil
AMPK bound to allosteric activator
Descriptor: 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ...
Authors:Calabrese, M.F, Kurumbail, R.G.
Deposit date:2016-07-05
Release date:2016-08-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.41 Å)
Cite:Discovery and Preclinical Characterization of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic Acid (PF-06409577), a Direct Activator of Adenosine Monophosphate-activated Protein Kinase (AMPK), for the Potential Treatment of Diabetic Nephropathy.
J.Med.Chem., 59, 2016
2IMW
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BU of 2imw by Molmil
Mechanism of Template-Independent Nucleotide Incorporation Catalyzed by a Template-Dependent DNA Polymerase
Descriptor: 1,2-ETHANEDIOL, 2',3'-dideoxyadenosine triphosphate, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*C)-3', ...
Authors:Ling, H, Yang, W.
Deposit date:2006-10-05
Release date:2007-01-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Mechanism of Template-independent Nucleotide Incorporation Catalyzed by a Template-dependent DNA Polymerase.
J.Mol.Biol., 365, 2007
6TPY
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BU of 6tpy by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
Descriptor: 1,2-ETHANEDIOL, 1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one, Bromodomain-containing protein 4
Authors:Chung, C.
Deposit date:2019-12-15
Release date:2020-01-15
Last modified:2020-02-05
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
6TPX
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BU of 6tpx by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1-((1-acetylpiperidin-4-yl)methyl)-2-(4-hydroxy-3,5-dimethylphenyl)-N-methyl-1H-benzo[d]imidazole-5-carboxamide
Descriptor: 1,2-ETHANEDIOL, 2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{N}-methyl-benzimidazole-5-carboxamide, Bromodomain-containing protein 4
Authors:Chung, C.
Deposit date:2019-12-15
Release date:2020-01-15
Last modified:2020-02-05
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
6TQ2
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BU of 6tq2 by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(4-(4-fluorophenyl)-1H-imidazol-5-yl)-1-methylpyridin-2(1H)-one
Descriptor: 1,2-ETHANEDIOL, 5-[5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-1-methyl-pyridin-2-one, Bromodomain-containing protein 2, ...
Authors:Chung, C.
Deposit date:2019-12-15
Release date:2020-02-19
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
6TPZ
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BU of 6tpz by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
Descriptor: 1,2-ETHANEDIOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, Bromodomain-containing protein 4
Authors:Chung, C.
Deposit date:2019-12-15
Release date:2020-01-15
Last modified:2020-02-05
Method:X-RAY DIFFRACTION (1.299 Å)
Cite:Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
6TQ1
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BU of 6tq1 by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
Descriptor: 1,2-ETHANEDIOL, 5-(3-methoxyphenyl)-1-methyl-pyridin-2-one, Bromodomain-containing protein 2, ...
Authors:Chung, C.
Deposit date:2019-12-15
Release date:2020-01-15
Last modified:2020-02-05
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020

 

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