Author results

3U78
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E67-2 SELECTIVELY INHIBITS KIAA1718, A HUMAN HISTONE H3 LYSINE 9 JUMONJI DEMETHYLASE
Descriptor:Lysine-specific demethylase 7, 2-OXOGLUTARIC ACID, NICKEL (II) ION, ...
Authors:Upadhyay, A.K., Cheng, X.
Deposit date:2011-10-13
Release date:2012-01-25
Last modified:2012-02-22
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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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:2018-03-21
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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CRYSTAL STRUCTURE OF KDM4A TANDEM TUDOR DOMAIN IN COMPLEX WITH A TRI-METHYL LYSINE COMPETITIVE INHIBITOR
Descriptor:Lysine-specific demethylase 4A, (1R,2S,3R,4S)-3-[(dimethylamino)methyl]-1-phenylbicyclo[2.2.1]heptan-2-ol
Authors:Judge, R.A., Upadhyay, A.K.
Deposit date:2017-03-27
Release date:2018-03-28
Last modified:2018-09-05
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
3KV4
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STRUCTURE OF PHF8 IN COMPLEX WITH HISTONE H3
Descriptor:PHD finger protein 8, Histone H3-like, ZINC 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:2011-07-13
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
3KV5
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STRUCTURE OF KIAA1718, HUMAN JUMONJI DEMETHYLASE, IN COMPLEX WITH N-OXALYLGLYCINE
Descriptor:JmjC domain-containing histone demethylation protein 1D, ZINC ION, FE (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:2011-07-13
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
3KV6
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STRUCTURE OF KIAA1718, HUMAN JUMONJI DEMETHYLASE, IN COMPLEX WITH ALPHA-KETOGLUTARATE
Descriptor:JmjC domain-containing histone demethylation protein 1D, ZINC ION, FE (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:2011-07-13
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
3KV9
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STRUCTURE OF KIAA1718 JUMONJI DOMAIN
Descriptor:JmjC domain-containing histone demethylation protein 1D, FE (II) ION, 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:2011-07-13
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
3KVA
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STRUCTURE OF KIAA1718 JUMONJI DOMAIN IN COMPLEX WITH ALPHA-KETOGLUTARATE
Descriptor:JmjC domain-containing histone demethylation protein 1D, FE (II) ION, 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:2011-07-13
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
3KVB
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STRUCTURE OF KIAA1718 JUMONJI DOMAIN IN COMPLEX WITH N-OXALYLGLYCINE
Descriptor:JmjC domain-containing histone demethylation protein 1D, NICKEL (II) ION, 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:2011-07-13
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
3OS5
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SET7/9-DNMT1 K142ME1 COMPLEX
Descriptor:Histone-lysine N-methyltransferase SETD7, Dnmt1, BETA-MERCAPTOETHANOL, ...
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:2011-07-13
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
3PTR
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PHF2 JUMONJI DOMAIN
Descriptor:PHD finger protein 2, 1,2-ETHANEDIOL
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:2012-02-29
Method:X-RAY DIFFRACTION (1.954 Å)
Cite:Structural basis for human PHF2 Jumonji domain interaction with metal ions.
J.Mol.Biol., 406, 2011
3PU3
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PHF2 JUMONJI DOMAIN-NOG COMPLEX
Descriptor:PHD finger protein 2, N-OXALYLGLYCINE, 1,2-ETHANEDIOL, ...
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:2012-02-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural basis for human PHF2 Jumonji domain interaction with metal ions.
J.Mol.Biol., 406, 2011
3PU8
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PHF2 JUMONJI-NOG-FE(II) COMPLEX
Descriptor:PHD finger protein 2, OXYGEN MOLECULE, 1,2-ETHANEDIOL, ...
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:2012-02-29
Method:X-RAY DIFFRACTION (1.943 Å)
Cite:Structural basis for human PHF2 Jumonji domain interaction with metal ions.
J.Mol.Biol., 406, 2011
3PUA
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PHF2 JUMONJI-NOG-NI(II)
Descriptor:PHD finger protein 2, NICKEL (II) ION, 1,2-ETHANEDIOL, ...
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:2012-02-29
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structural basis for human PHF2 Jumonji domain interaction with metal ions.
J.Mol.Biol., 406, 2011
3PUS
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PHF2 JUMONJI-NOG-NI(II)
Descriptor:PHD finger protein 2, 1,2-ETHANEDIOL, CHLORIDE ION, ...
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:2012-02-29
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Structural basis for human PHF2 Jumonji domain interaction with metal ions.
J.Mol.Biol., 406, 2011
3RDH
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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:2011-10-12
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
5CPR
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THE NOVEL SUV4-20 INHIBITOR A-196 VERIFIES A ROLE FOR EPIGENETICS IN GENOMIC INTEGRITY
Descriptor:Histone-lysine N-methyltransferase SUV420H1, ZINC ION, S-ADENOSYLMETHIONINE, ...
Authors:Jakob, C.G., Upadhyay, A.K., Sun, C.
Deposit date:2015-07-21
Release date:2017-01-25
Last modified:2017-02-22
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
3FPD
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G9A-LIKE PROTEIN LYSINE METHYLTRANSFERASE INHIBITION BY BIX-01294
Descriptor:Histone-lysine N-methyltransferase, H3 lysine-9 specific 5, S-ADENOSYL-L-HOMOCYSTEINE, ...
Authors:Chang, Y., Zhang, X., Horton, J.R., Cheng, X.
Deposit date:2009-01-05
Release date:2009-02-17
Last modified:2011-07-13
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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CRYSTAL STRUCTURE OF HSETD8 IN COMPLEX WITH HISTONE H4K20 NORLEUCINE MUTANT PEPTIDE AND S-ADENOSYLMETHIONINE
Descriptor:N-lysine methyltransferase KMT5A, Histone H4 mutant peptide with H4K20norleucine, S-ADENOSYLMETHIONINE
Authors:Judge, R.A., Petros, A.M.
Deposit date:2016-09-21
Release date:2016-12-07
Last modified:2018-04-25
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
6BKX
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NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD1
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, CALCIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BKY
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NOVEL BINDING MODES OF INHIBITION OF WILD-TYPE IDH1: ALLOSTERIC INHIBITION WITH CMPD2
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, (2S)-2-hydroxybutanedioic acid, MAGNESIUM ION, ...
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
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
6BKZ
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NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: NON-EQUIVALENT ALLOSTERIC INHIBITION WITH CMPD3
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BL0
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NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1:DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD11
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, MAGNESIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
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
6BL1
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NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD13
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, ISOCITRIC ACID, (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, ...
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.02 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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NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD15
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, CALCIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
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