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3U78
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BU of 3u78 by Molmil
E67-2 selectively inhibits KIAA1718, a human histone H3 lysine 9 Jumonji demethylase
Descriptor: 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, 7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine, ...
Authors:Upadhyay, A.K, Cheng, X.
Deposit date:2011-10-13
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.689 Å)
Cite:An Analog of BIX-01294 Selectively Inhibits a Family of Histone H3 Lysine 9 Jumonji Demethylases.
J.Mol.Biol., 416, 2012
5TFR
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BU of 5tfr by Molmil
Crystal structure of Zika Virus NS5 protein
Descriptor: Genome polyprotein, S-ADENOSYL-L-HOMOCYSTEINE, ZINC ION
Authors:Longenecker, K.L, Upadhyay, A.K.
Deposit date:2016-09-26
Release date:2016-10-12
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Crystal structure of full-length Zika virus NS5 protein reveals a conformation similar to Japanese encephalitis virus NS5.
Acta Crystallogr F Struct Biol Commun, 73, 2017
5VAR
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BU of 5var by Molmil
Crystal structure of KDM4A tandem TUDOR domain in complex with a tri-methyl lysine competitive inhibitor
Descriptor: (1R,2S,3R,4S)-3-[(dimethylamino)methyl]-1-phenylbicyclo[2.2.1]heptan-2-ol, Lysine-specific demethylase 4A
Authors:Judge, R.A, Upadhyay, A.K.
Deposit date:2017-03-27
Release date:2018-03-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Targeting lysine specific demethylase 4A (KDM4A) tandem TUDOR domain - A fragment based approach.
Bioorg. Med. Chem. Lett., 28, 2018
5CPR
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BU of 5cpr by Molmil
The novel SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity
Descriptor: 6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine, Histone-lysine N-methyltransferase SUV420H1, S-ADENOSYLMETHIONINE, ...
Authors:Jakob, C.G, Upadhyay, A.K, Sun, C.
Deposit date:2015-07-21
Release date:2017-01-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:The SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity.
Nat. Chem. Biol., 13, 2017
3RDH
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BU of 3rdh by Molmil
X-ray induced covalent inhibition of 14-3-3
Descriptor: 14-3-3 protein zeta/delta, 4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid, NICKEL (II) ION
Authors:Horton, J.R, Upadhyay, A.K, Fu, H, Cheng, X.
Deposit date:2011-04-01
Release date:2011-09-28
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Discovery and structural characterization of a small molecule 14-3-3 protein-protein interaction inhibitor.
Proc.Natl.Acad.Sci.USA, 108, 2011
3OS5
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BU of 3os5 by Molmil
SET7/9-Dnmt1 K142me1 complex
Descriptor: 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, Dnmt1, ...
Authors:Esteve, P.-O, Chang, Y, Samaranayake, M, Upadhyay, A.K, Horton, J.R, Feehery, G.R, Cheng, X, Pradhan, S.
Deposit date:2010-09-08
Release date:2010-12-15
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:A methylation and phosphorylation switch between an adjacent lysine and serine determines human DNMT1 stability.
Nat.Struct.Mol.Biol., 18, 2011
3PUS
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BU of 3pus by Molmil
PHF2 Jumonji-NOG-Ni(II)
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, N-OXALYLGLYCINE, ...
Authors:Horton, J.R, Upadhyay, A.K, Hashimoto, H, Zhang, X, Cheng, X.
Deposit date:2010-12-06
Release date:2011-01-26
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Structural basis for human PHF2 Jumonji domain interaction with metal ions.
J.Mol.Biol., 406, 2011
3PU8
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BU of 3pu8 by Molmil
PHF2 Jumonji-NOG-Fe(II) complex
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, FE (III) ION, ...
Authors:Horton, J.R, Upadhyay, A.K, Hashimoto, H, Zhang, X, Cheng, X.
Deposit date:2010-12-03
Release date:2011-01-26
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.943 Å)
Cite:Structural basis for human PHF2 Jumonji domain interaction with metal ions.
J.Mol.Biol., 406, 2011
3PTR
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BU of 3ptr by Molmil
PHF2 Jumonji domain
Descriptor: 1,2-ETHANEDIOL, PHD finger protein 2
Authors:Horton, J.R, Upadhyay, A.K, Hashimoto, H, Zhang, X, Cheng, X.
Deposit date:2010-12-03
Release date:2011-01-26
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.954 Å)
Cite:Structural basis for human PHF2 Jumonji domain interaction with metal ions.
J.Mol.Biol., 406, 2011
3PUA
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BU of 3pua by Molmil
PHF2 Jumonji-NOG-Ni(II)
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, N-OXALYLGLYCINE, ...
Authors:Horton, J.R, Upadhyay, A.K, Hashimoto, H, Zhang, X, Cheng, X.
Deposit date:2010-12-03
Release date:2011-01-26
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structural basis for human PHF2 Jumonji domain interaction with metal ions.
J.Mol.Biol., 406, 2011
3PU3
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BU of 3pu3 by Molmil
PHF2 Jumonji domain-NOG complex
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, N-OXALYLGLYCINE, ...
Authors:Horton, J.R, Upadhyay, A.K, Hashimoto, H, Zhang, X, Cheng, X.
Deposit date:2010-12-03
Release date:2011-01-26
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural basis for human PHF2 Jumonji domain interaction with metal ions.
J.Mol.Biol., 406, 2011
3KV5
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BU of 3kv5 by Molmil
Structure of KIAA1718, human Jumonji demethylase, in complex with N-oxalylglycine
Descriptor: FE (II) ION, JmjC domain-containing histone demethylation protein 1D, N-OXALYLGLYCINE, ...
Authors:Horton, J.R, Upadhyay, A.K, Qi, H.H, Zhang, X, Shi, Y, Cheng, X.
Deposit date:2009-11-29
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Enzymatic and structural insights for substrate specificity of a family of jumonji histone lysine demethylases.
Nat.Struct.Mol.Biol., 17, 2010
3KV9
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BU of 3kv9 by Molmil
Structure of KIAA1718 Jumonji domain
Descriptor: FE (II) ION, JmjC domain-containing histone demethylation protein 1D, OXYGEN MOLECULE
Authors:Horton, J.R, Upadhyay, A.K, Qi, H.H, Zhang, X, Shi, Y, Cheng, X.
Deposit date:2009-11-29
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Enzymatic and structural insights for substrate specificity of a family of jumonji histone lysine demethylases.
Nat.Struct.Mol.Biol., 17, 2010
3KVB
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BU of 3kvb by Molmil
Structure of KIAA1718 Jumonji domain in complex with N-oxalylglycine
Descriptor: JmjC domain-containing histone demethylation protein 1D, N-OXALYLGLYCINE, NICKEL (II) ION, ...
Authors:Horton, J.R, Upadhyay, A.K, Qi, H.H, Zhang, X, Shi, Y, Cheng, X.
Deposit date:2009-11-29
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Enzymatic and structural insights for substrate specificity of a family of jumonji histone lysine demethylases.
Nat.Struct.Mol.Biol., 17, 2010
3KVA
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BU of 3kva by Molmil
Structure of KIAA1718 Jumonji domain in complex with alpha-ketoglutarate
Descriptor: 2-OXOGLUTARIC ACID, FE (II) ION, JmjC domain-containing histone demethylation protein 1D, ...
Authors:Horton, J.R, Upadhyay, A.K, Qi, H.H, Zhang, X, Shi, Y, Cheng, X.
Deposit date:2009-11-29
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Enzymatic and structural insights for substrate specificity of a family of jumonji histone lysine demethylases.
Nat.Struct.Mol.Biol., 17, 2010
3KV4
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BU of 3kv4 by Molmil
Structure of PHF8 in complex with histone H3
Descriptor: 1,2-ETHANEDIOL, FE (II) ION, Histone H3-like, ...
Authors:Horton, J.R, Upadhyay, A.K, Qi, H.H, Zhang, X, Shi, Y, Cheng, X.
Deposit date:2009-11-29
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Enzymatic and structural insights for substrate specificity of a family of jumonji histone lysine demethylases.
Nat.Struct.Mol.Biol., 17, 2010
3KV6
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BU of 3kv6 by Molmil
Structure of KIAA1718, human Jumonji demethylase, in complex with alpha-ketoglutarate
Descriptor: 2-OXOGLUTARIC ACID, FE (II) ION, JmjC domain-containing histone demethylation protein 1D, ...
Authors:Horton, J.R, Upadhyay, A.K, Qi, H.H, Zhang, X, Shi, Y, Cheng, X.
Deposit date:2009-11-29
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Enzymatic and structural insights for substrate specificity of a family of jumonji histone lysine demethylases.
Nat.Struct.Mol.Biol., 17, 2010
3FPD
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BU of 3fpd by Molmil
G9a-like protein lysine methyltransferase inhibition by BIX-01294
Descriptor: Histone-lysine N-methyltransferase, H3 lysine-9 specific 5, N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine, ...
Authors:Chang, Y, Zhang, X, Horton, J.R, Cheng, X.
Deposit date:2009-01-05
Release date:2009-02-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural basis for G9a-like protein lysine methyltransferase inhibition by BIX-01294.
Nat.Struct.Mol.Biol., 16, 2009
5TEG
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BU of 5teg by Molmil
Crystal structure of hSETD8 in complex with histone H4K20 norleucine mutant peptide and S-Adenosylmethionine
Descriptor: Histone H4 mutant peptide with H4K20norleucine, N-lysine methyltransferase KMT5A, S-ADENOSYLMETHIONINE
Authors:Judge, R.A, Petros, A.M.
Deposit date:2016-09-21
Release date:2016-12-07
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Turning a Substrate Peptide into a Potent Inhibitor for the Histone Methyltransferase SETD8.
ACS Med Chem Lett, 7, 2016
8DYG
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BU of 8dyg by Molmil
IL17A homodimer bound to Compound 7
Descriptor: (5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid, Interleukin-17A
Authors:Argiriadi, M.A, Goedken, E.R.
Deposit date:2022-08-04
Release date:2022-09-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
8DYH
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BU of 8dyh by Molmil
IL17A homodimer bound to Compound 6
Descriptor: (5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine, GLYCEROL, Interleukin-17A
Authors:Argiriadi, M.A, Goedken, E.R.
Deposit date:2022-08-04
Release date:2022-09-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
8DYI
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BU of 8dyi by Molmil
IL17A homodimer bound to Compound 5
Descriptor: (5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine, Interleukin-17A
Authors:Argiriadi, M.A, Goedken, E.R.
Deposit date:2022-08-04
Release date:2022-09-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
8DYF
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BU of 8dyf by Molmil
IL17A homodimer bound to Compound 10
Descriptor: (5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid, Interleukin-17A
Authors:Argiriadi, M.A, Goedken, E.R.
Deposit date:2022-08-04
Release date:2022-09-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
6BL0
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BU of 6bl0 by Molmil
Novel Modes of Inhibition of Wild-Type IDH1:Direct Covalent Modification of His315 with Cmpd11
Descriptor: (5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile, ISOCITRIC ACID, Isocitrate dehydrogenase [NADP] cytoplasmic, ...
Authors:Jakob, C.G, Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BL2
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BU of 6bl2 by Molmil
Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd15
Descriptor: 3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid, CALCIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G, Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018

 

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