3U78
| 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
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2JVG
| Structure of C3-binding domain 4 of Staphylococcus aureus protein Sbi | Descriptor: | IgG-binding protein SBI | Authors: | Upadhyay, A, Burman, J, Clark, E.A, van den Elsen, J.M.H, Bagby, S. | Deposit date: | 2007-09-20 | Release date: | 2008-06-10 | Last modified: | 2011-07-13 | Method: | SOLUTION NMR | Cite: | Structure-function analysis of the C3 binding region of Staphylococcus aureus immune subversion protein Sbi. J.Biol.Chem., 283, 2008
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2JVH
| Structure of C3-binding domain 4 of S. aureus protein Sbi | Descriptor: | IgG-binding protein SBI | Authors: | Upadhyay, A, Burman, J, Clark, E.A, van den Elsen, J.M.H, Bagby, S. | Deposit date: | 2007-09-20 | Release date: | 2008-06-10 | Last modified: | 2011-07-13 | Method: | SOLUTION NMR | Cite: | Structure-function analysis of the C3 binding region of Staphylococcus aureus immune subversion protein Sbi. J.Biol.Chem., 283, 2008
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5CPR
| 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
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2WY7
| Staphylococcus aureus complement subversion protein Sbi-IV in complex with complement fragment C3d revealing an alternative binding mode | Descriptor: | COMPLEMENT C3D FRAGMENT, GLYCEROL, IGG-BINDING PROTEIN | Authors: | Clark, E.A, Crennell, S, Upadhyay, A, Mackay, J.D, Bagby, S, van den Elsen, J.M. | Deposit date: | 2009-11-13 | Release date: | 2010-12-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A Structural Basis for Staphylococcal Complement Subversion: X-Ray Structure of the Complement- Binding Domain of Staphylococcus Aureus Protein Sbi in Complex with Ligand C3D. Mol.Immunol., 48, 2011
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2WY8
| Staphylococcus aureus complement subversion protein Sbi-IV in complex with complement fragment C3d | Descriptor: | COMPLEMENT C3D FRAGMENT, GLYCEROL, IGG-BINDING PROTEIN | Authors: | Clark, E.A, Crennell, S, Upadhyay, A, Mackay, J.D, Bagby, S, van den Elsen, J.M. | Deposit date: | 2009-11-13 | Release date: | 2010-12-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A Structural Basis for Staphylococcal Complement Subversion: X-Ray Structure of the Complement- Binding Domain of Staphylococcus Aureus Protein Sbi in Complex with Ligand C3D. Mol.Immunol., 48, 2011
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8V15
| Human SIRT3 bound to p53-AMC peptide, Carba-NAD, and Honokiol | Descriptor: | (1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol, CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLN-PRO-LYS-FDL, ... | Authors: | Chakrabarti, R, Ghosh, A, Guan, X, Upadhyay, A, Dumpati, R.K, Munshi, S, Roy, S, Chall, S, Rahnamoun, A, Reverdy, C, Errasti, G, Delacroix, T. | Deposit date: | 2023-11-19 | Release date: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD+ Depletion biorxiv, 2023
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8V2N
| Human SIRT3 co-crystallized with ligands, including p53-AMC peptide and Carba-NAD | Descriptor: | CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLN-PRO-LYS-FDL, NAD-dependent protein deacetylase sirtuin-3, ... | Authors: | Chakrabarti, R, Ghosh, A, Guan, X, Upadhyay, A, Dumpati, R.K, Munshi, S, Roy, S, Chall, S, Rahnamoun, A, Reverdy, C, Errasti, G, Delacroix, T. | Deposit date: | 2023-11-23 | Release date: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD+ Depletion biorxiv, 2023
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5VAR
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5TFR
| 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
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3RDH
| 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
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2L4J
| Yap ww2 | Descriptor: | Yes-associated protein 2 (YAP2) | Authors: | Webb, C, Upadhyay, A, Furutani-Seiki, M, Bagby, S. | Deposit date: | 2010-10-07 | Release date: | 2010-11-03 | Last modified: | 2020-02-05 | Method: | SOLUTION NMR | Cite: | Structural Features and Ligand Binding Properties of Tandem WW Domains from YAP and TAZ, Nuclear Effectors of the Hippo Pathway. Biochemistry, 50, 2011
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3KV4
| 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
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3PU3
| 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
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3KV5
| 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
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3KV6
| 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
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3PUS
| 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
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3PU8
| 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
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3PUA
| 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
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3KV9
| 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
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3KVB
| 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
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3KVA
| 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
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3OS5
| 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
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2JOL
| Average NMR structure of the catalytic domain of guanine nucleotide exchange factor BopE from Burkholderia pseudomallei | Descriptor: | Putative G-nucleotide exchange factor | Authors: | Wu, H, Upadhyay, A, Williams, C, Galyov, E.E, van den Elsen, J.M.H, Bagby, S. | Deposit date: | 2007-03-14 | Release date: | 2007-03-27 | Last modified: | 2023-12-20 | Method: | SOLUTION NMR | Cite: | The guanine-nucleotide-exchange factor BopE from Burkholderia pseudomallei adopts a compact version of the Salmonella SopE/SopE2 fold and undergoes a closed-to-open conformational change upon interaction with Cdc42 Biochem.J., 411, 2008
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2JOK
| NMR structure of the catalytic domain of guanine nucleotide exchange factor BopE from Burkholderia pseudomallei | Descriptor: | Putative G-nucleotide exchange factor | Authors: | Wu, H, Upadhyay, A, Williams, C, Galyov, E.E, van den Elsen, J.M.H, Bagby, S. | Deposit date: | 2007-03-14 | Release date: | 2007-09-18 | Last modified: | 2023-12-20 | Method: | SOLUTION NMR | Cite: | The guanine-nucleotide-exchange factor BopE from Burkholderia pseudomallei adopts a compact version of the Salmonella SopE/SopE2 fold and undergoes a closed-to-open conformational change upon interaction with Cdc42 Biochem.J., 411, 2008
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