6VUF
 
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6VUC
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6VUJ
 | | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 15c (N,N-diethyl-3',4'-dimethoxy-6-(1-methyl-5-oxopyrrolidin-3-yl)-[1,1'-biphenyl]-3-sulfonamide) | | Descriptor: | Bromodomain-containing protein 4, N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide, NITRATE ION | | Authors: | Ilyichova, O.V, Scanlon, M.J, Thompson, P.E. | | Deposit date: | 2020-02-15 | | Release date: | 2020-02-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 2020
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3HVM
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1XGK
 | | CRYSTAL STRUCTURE OF N12G AND A18G MUTANT NMRA | | Descriptor: | CHLORIDE ION, GLYCEROL, NITROGEN METABOLITE REPRESSION REGULATOR NMRA, ... | | Authors: | Lamb, H.K, Ren, J, Park, A, Johnson, C, Leslie, K, Cocklin, S, Thompson, P, Mee, C, Cooper, A, Stammers, D.K, Hawkins, A.R. | | Deposit date: | 2004-09-17 | | Release date: | 2004-12-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Modulation of the ligand binding properties of the transcription repressor NmrA by GATA-containing DNA and site-directed mutagenesis
Protein Sci., 13, 2004
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2DW5
 | | Crystal structure of human peptidylarginine deiminase 4 in complex with N-alpha-benzoyl-N5-(2-fluoro-1-iminoethyl)-L-ornithine amide | | Descriptor: | CALCIUM ION, N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BENZAMIDE, Protein-arginine deiminase type-4, ... | | Authors: | Luo, Y, Arita, K, Sato, M, Thompson, P.R. | | Deposit date: | 2006-08-04 | | Release date: | 2006-10-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Inhibitors and Inactivators of Protein Arginine Deiminase 4: Functional and Structural Characterization
Biochemistry, 45, 2006
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1TI7
 | | CRYSTAL STRUCTURE OF NMRA, A NEGATIVE TRANSCRIPTIONAL REGULATOR, IN COMPLEX WITH NADP AT 1.7A RESOLUTION | | Descriptor: | CHLORIDE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Lamb, H.K, Leslie, K, Dodds, A.L, Nutley, M, Cooper, A, Johnson, C, Thompson, P, Stammers, D.K, Hawkins, A.R. | | Deposit date: | 2004-06-02 | | Release date: | 2004-06-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The negative transcriptional regulator NmrA discriminates between oxidized and reduced dinucleotides.
J.Biol.Chem., 278, 2003
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2ZNM
 | | Oxidoreductase NmDsbA3 from Neisseria meningitidis | | Descriptor: | Thiol:disulfide interchange protein DsbA | | Authors: | Vivian, J.P, Scoullar, J, Robertson, A.L, Bottomley, S.P, Horne, J, Chin, Y, Velkov, T, Wielens, J, Thompson, P.E, Piek, S, Byres, E, Beddoe, T, Wilce, M.C.J, Kahler, C, Rossjohn, J, Scanlon, M.J. | | Deposit date: | 2008-04-30 | | Release date: | 2008-08-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and Biochemical Characterization of the Oxidoreductase NmDsbA3 from Neisseria meningitidis
J.Biol.Chem., 283, 2008
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3B1U
 | | Crystal structure of human peptidylarginine deiminase 4 in complex with o-F-amidine | | Descriptor: | 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid, CALCIUM ION, Protein-arginine deiminase type-4, ... | | Authors: | Causey, C.P, Jones, J.E, Slack, J.L, Kamei, D, Jones Jr, L.E, Subramanian, V, Knuckley, B, Ebrahimi, P, Chumanevich, A.A, Luo, Y, Hashimoto, H, Shimizu, T, Sato, M, Hofseth, L.J, Thompson, P.R. | | Deposit date: | 2011-07-13 | | Release date: | 2011-10-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Development of N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-fluoro-1-iminoethyl)-l-ornithine Amide (o-F-amidine) and N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-chloro-1-iminoethyl)-l-ornithine Amide (o-Cl-amidine) As Second Generation Protein Arginine Deiminase (PAD) Inhibitors
J.Med.Chem., 54, 2011
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4N2L
 | | Crystal structure of Protein Arginine Deiminase 2 (Q350A, 10 mM Ca2+) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R. | | Deposit date: | 2013-10-05 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design.
Acs Chem.Biol., 10, 2015
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3B1T
 | | Crystal structure of human peptidylarginine deiminase 4 in complex with o-Cl-amidine | | Descriptor: | 2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid, CALCIUM ION, Protein-arginine deiminase type-4, ... | | Authors: | Causey, C.P, Jones, J.E, Slack, J.L, Kamei, D, Jones Jr, L.E, Subramanian, V, Knuckley, B, Ebrahimi, P, Chumanevich, A.A, Luo, Y, Hashimoto, H, Shimizu, T, Sato, M, Hofseth, L.J, Thompson, P.R. | | Deposit date: | 2011-07-13 | | Release date: | 2011-10-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Development of N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-fluoro-1-iminoethyl)-l-ornithine Amide (o-F-amidine) and N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-chloro-1-iminoethyl)-l-ornithine Amide (o-Cl-amidine) As Second Generation Protein Arginine Deiminase (PAD) Inhibitors
J.Med.Chem., 54, 2011
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4UIO
 | | Structure of the Salmonella typhi Type I Dehydroquinase covalently inhibited by a 3-dehydroquinic acid derivative | | Descriptor: | (1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE, CHLORIDE ION, ... | | Authors: | Otero, J.M, Llamas-Saiz, A.L, Tizon, L, Lence, E, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2015-03-30 | | Release date: | 2015-07-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Chemical Modification of a Dehydratase Enzyme Involved in Bacterial Virulence by an Ammonium Derivative: Evidence of its Active Site Covalent Adduct.
J.Am.Chem.Soc., 137, 2015
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8EYZ
 | | Engineered glutamine binding protein bound to GLN and a cobaloxime ligand | | Descriptor: | AZIDOBIS (DIMETHYLGLYOXIMATO) PYRIDINECOBALT, Amino acid ABC transporter substrate-binding protein, GLUTAMINE, ... | | Authors: | Bridwell-Rabb, J, Boggs, D.G, Olshansky, L, Fatima, S, Thompson, P. | | Deposit date: | 2022-10-29 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Engineering a Conformationally Switchable Artificial Metalloprotein.
J.Am.Chem.Soc., 144, 2022
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3BIY
 | | Crystal structure of p300 histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA | | Descriptor: | BROMIDE ION, Histone acetyltransferase p300, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate | | Authors: | Liu, X, Wang, L, Zhao, K, Thompson, P.R, Hwang, Y, Marmorstein, R, Cole, P.A. | | Deposit date: | 2007-12-02 | | Release date: | 2008-02-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The structural basis of protein acetylation by the p300/CBP transcriptional coactivator
Nature, 451, 2008
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4N22
 | | Crystal structure of Protein Arginine Deiminase 2 (50 uM Ca2+) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R. | | Deposit date: | 2013-10-04 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.889 Å) | | Cite: | Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design.
Acs Chem.Biol., 10, 2015
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4N2I
 | | Crystal structure of Protein Arginine Deiminase 2 (D177A, 10 mM Ca2+) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R. | | Deposit date: | 2013-10-04 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design.
Acs Chem.Biol., 10, 2015
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4N2D
 | | Crystal structure of Protein Arginine Deiminase 2 (D123N, 0 mM Ca2+) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Protein-arginine deiminase type-2 | | Authors: | Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R. | | Deposit date: | 2013-10-04 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design.
Acs Chem.Biol., 10, 2015
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4N26
 | | Crystal structure of Protein Arginine Deiminase 2 (500 uM Ca2+) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R. | | Deposit date: | 2013-10-04 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.943 Å) | | Cite: | Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design.
Acs Chem.Biol., 10, 2015
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2PN4
 | | Crystal Structure of Hepatitis C Virus IRES Subdomain IIa | | Descriptor: | 5'-R(*CP*GP*GP*AP*GP*GP*AP*AP*CP*UP*AP*CP*UP*GP*UP*CP*UP*UP*CP*AP*CP*GP*CP*C)-3', 5'-R(*GP*CP*GP*(5BU)P*GP*UP*CP*GP*UP*GP*CP*AP*GP*CP*CP*(5BU)P*CP*CP*GP*G)-3', STRONTIUM ION | | Authors: | Zhao, Q, Han, Q, Kissinger, C.R, Thompson, P.A. | | Deposit date: | 2007-04-23 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structure of hepatitis C virus IRES subdomain IIa.
Acta Crystallogr.,Sect.D, 64, 2008
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3Q8K
 | | Crystal Structure of Human Flap Endonuclease FEN1 (WT) in complex with product 5'-flap DNA, SM3+, and K+ | | Descriptor: | DNA (5'-D(*AP*CP*CP*GP*TP*CP*C)-3'), DNA (5'-D(*AP*CP*TP*CP*TP*GP*CP*CP*TP*CP*AP*AP*GP*AP*CP*GP*GP*T)-3'), DNA (5'-D(P*TP*GP*AP*GP*GP*CP*AP*GP*AP*GP*T)-3'), ... | | Authors: | Tsutakawa, S.E, Classen, S, Chapados, B.R, Arvai, A, Finger, D.L, Guenther, G, Tomlinson, C.G, Thompson, P, Sarker, A.H, Shen, B, Cooper, P.K, Grasby, J.A, Tainer, J.A. | | Deposit date: | 2011-01-06 | | Release date: | 2011-04-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2001 Å) | | Cite: | Human Flap Endonuclease Structures, DNA Double-Base Flipping, and a Unified Understanding of the FEN1 Superfamily.
Cell(Cambridge,Mass.), 145, 2011
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3JBJ
 | | Cryo-EM reconstruction of F-actin | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Kim, L.Y, Thompson, P.M, Lee, H.T, Pershad, M, Campbell, S.L, Alushin, G.M. | | Deposit date: | 2015-09-03 | | Release date: | 2015-11-04 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (7.6 Å) | | Cite: | The Structural Basis of Actin Organization by Vinculin and Metavinculin.
J.Mol.Biol., 428, 2016
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3JBK
 | | Cryo-EM reconstruction of the metavinculin-actin interface | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Kim, L.Y, Thompson, P.M, Lee, H.T, Pershad, M, Campbell, S.L, Alushin, G.M. | | Deposit date: | 2015-09-03 | | Release date: | 2015-11-04 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (8.2 Å) | | Cite: | The Structural Basis of Actin Organization by Vinculin and Metavinculin.
J.Mol.Biol., 428, 2016
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6H5D
 | | Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 2 | | Descriptor: | (1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid, 3-dehydroquinate dehydratase | | Authors: | Sanz-Gaitero, M, Maneiro, M, Lence, E, Otero, J.M, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2018-07-24 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Hydroxylammonium Derivatives for Selective Active-site Lysine Modification in the Anti-virulence Bacterial Target DHQ1 Enzyme.
Org Chem Front, 9, 2019
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6H5G
 | | Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 3 | | Descriptor: | (1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(hydroxyl)cyclohexane-1-carboxylic acid, 3-dehydroquinate dehydratase | | Authors: | Sanz-Gaitero, M, Maneiro, M, Lence, E, Otero, J.M, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2018-07-24 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Hydroxylammonium Derivatives for Selective Active-site Lysine Modification in the Anti-virulence Bacterial Target DHQ1 Enzyme.
Org Chem Front, 6, 2019
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3JBI
 | | MDFF model of the vinculin tail domain bound to F-actin | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Kim, L.Y, Thompson, P.M, Lee, H.T, Pershad, M, Campbell, S.L, Alushin, G.M. | | Deposit date: | 2015-09-02 | | Release date: | 2015-11-04 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (8.5 Å) | | Cite: | The Structural Basis of Actin Organization by Vinculin and Metavinculin.
J.Mol.Biol., 428, 2016
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