6DCG
 
 | | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | | Descriptor: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | | Deposit date: | 2018-05-06 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology.
ACS Med Chem Lett, 9, 2018
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4QYY
 | | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State | | Descriptor: | (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Deng, Y, Shipps, G.W, Cooper, A, English, J.M, Annis, D.A, Carr, D, Nan, Y, Wang, T, Zhu, Y.H, Chuang, C, Dayananth, P, Hruza, A.W, Xiao, L, Jin, W, Kirschmeier, P, Windsor, W.T, Samatar, A.A. | | Deposit date: | 2014-07-26 | | Release date: | 2014-11-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase.
J.Med.Chem., 57, 2014
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6G5G
 | | Crystal structure of an engineered Botulinum Neurotoxin type B mutant E1191M/S1199Y in complex with human synaptotagmin 2 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... | | Authors: | Masuyer, G, Elliot, M, Favre-Guilmard, C, Liu, S.M, Maignel, J, Beard, M, Carre, D, Kalinichev, M, Lezmi, S, Mir, I, Nicoleau, C, Palan, S, Perier, C, Raban, E, Dong, M, Krupp, J, Stenmark, P. | | Deposit date: | 2018-03-29 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Engineered botulinum neurotoxin B with improved binding to human receptors has enhanced efficacy in preclinical models.
Sci Adv, 5, 2019
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6G5F
 | | Crystal structure of an engineered Botulinum Neurotoxin type B mutant E1191M/S1199Y in complex with human synaptotagmin 1 | | Descriptor: | Botulinum neurotoxin type B, GLYCEROL, MALONATE ION, ... | | Authors: | Masuyer, G, Elliot, M, Favre-Guilmard, C, Liu, S.M, Maignel, J, Beard, M, Carre, D, Kalinichev, M, Lezmi, S, Mir, I, Nicoleau, C, Palan, S, Perier, C, Raban, E, Dong, M, Krupp, J, Stenmark, P. | | Deposit date: | 2018-03-29 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Engineered botulinum neurotoxin B with improved binding to human receptors has enhanced efficacy in preclinical models.
Sci Adv, 5, 2019
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6G5K
 | | Crystal structure of the binding domain of Botulinum Neurotoxin type B in complex with human synaptotagmin 1 | | Descriptor: | Botulinum neurotoxin type B, Synaptotagmin-1 | | Authors: | Masuyer, G, Elliot, M, Favre-Guilmard, C, Liu, S.M, Maignel, J, Beard, M, Carre, D, Kalinichev, M, Lezmi, S, Mir, I, Nicoleau, C, Palan, S, Perier, C, Raban, E, Dong, M, Krupp, J, Stenmark, P. | | Deposit date: | 2018-03-29 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Engineered botulinum neurotoxin B with improved binding to human receptors has enhanced efficacy in preclinical models.
Sci Adv, 5, 2019
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5XVU
 | | Crystal structure of the protein kinase CK2 catalytic domain from Plasmodium falciparum bound to ATP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | | Authors: | El Sahili, A, Lescar, J, Ruiz-Carrillo, D, Lin, J.Q. | | Deposit date: | 2017-06-28 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The protein kinase CK2 catalytic domain from Plasmodium falciparum: crystal structure, tyrosine kinase activity and inhibition.
Sci Rep, 8, 2018
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7C72
 | | Structure of a mycobacterium tuberculosis puromycin-hydrolyzing peptidase | | Descriptor: | D-MALATE, GLYCEROL, Prolyl oligopeptidase | | Authors: | Ruiz-Carrillo, D, Zhao, Y.H, Feng, Q, Zhou, X, Zhang, Y, Jiang, J, Lukman, M. | | Deposit date: | 2020-05-22 | | Release date: | 2021-03-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.00004458 Å) | | Cite: | Mycobacterium tuberculosis puromycin hydrolase displays a prolyl oligopeptidase fold and an acyl aminopeptidase activity.
Proteins, 89, 2021
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7CJG
 | | Structural and kinetic characterization of Porphyromonas gingivalis glutaminyl cyclase | | Descriptor: | 5,6-DIMETHYLBENZIMIDAZOLE, GLYCEROL, Glutamine cyclotransferase-related protein, ... | | Authors: | Ruiz-Carrillo, D, Lamers, S, Feng, Q, Yu, S, Sun, B, Jiang, J, Lukman, M. | | Deposit date: | 2020-07-10 | | Release date: | 2021-05-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and kinetic characterization of Porphyromonas gingivalis glutaminyl cyclase.
Biol.Chem., 402, 2021
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7CJE
 | | Structural and kinetic characterization of Porphyromonas gingivalis glutaminyl cyclase | | Descriptor: | GLYCEROL, Glutamine cyclotransferase-related protein, MAGNESIUM ION, ... | | Authors: | Ruiz-Carrillo, D, Lamers, S, Feng, Q, Yu, S, Sun, B, Jiang, J, Lukman, M. | | Deposit date: | 2020-07-10 | | Release date: | 2021-05-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.950007 Å) | | Cite: | Structural and kinetic characterization of Porphyromonas gingivalis glutaminyl cyclase.
Biol.Chem., 402, 2021
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5FKX
 | | Structure of E.coli inducible lysine decarboxylase at active pH | | Descriptor: | LYSINE DECARBOXYLASE, INDUCIBLE | | Authors: | Kandiah, E, Carriel, D, Perard, J, Malet, H, Bacia, M, Liu, K, Chan, S.W.S, Houry, W.A, Ollagnier de Choudens, S, Elsen, S, Gutsche, I. | | Deposit date: | 2015-10-20 | | Release date: | 2016-09-21 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (6.1 Å) | | Cite: | Structural Insights Into the Escherichia Coli Lysine Decarboxylases and Molecular Determinants of Interaction with the Aaa+ ATPase Rava.
Sci.Rep., 6, 2016
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5FL2
 | | Revisited cryo-EM structure of Inducible lysine decarboxylase complexed with LARA domain of RavA ATPase | | Descriptor: | ATPASE RAVA, LYSINE DECARBOXYLASE, INDUCIBLE | | Authors: | Kandiah, E, Carriel, D, Perard, J, Malet, H, Bacia, M, Liu, K, Chan, S.W.S, Houry, W.A, Ollagnier de Choudens, S, Elsen, S, Gutsche, I. | | Deposit date: | 2015-10-21 | | Release date: | 2016-09-21 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (6.2 Å) | | Cite: | Structural Insights Into the Escherichia Coli Lysine Decarboxylases and Molecular Determinants of Interaction with the Aaa+ ATPase Rava.
Sci.Rep., 6, 2016
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5FKZ
 | | Structure of E.coli Constitutive lysine decarboxylase | | Descriptor: | LYSINE DECARBOXYLASE, CONSTITUTIVE | | Authors: | Kandiah, E, Carriel, D, Perard, J, Malet, H, Bacia, M, Liu, K, Chan, S.W.S, Houry, W.A, Ollagnier de Choudens, S, Elsen, S, Gutsche, I. | | Deposit date: | 2015-10-20 | | Release date: | 2016-09-21 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (5.5 Å) | | Cite: | Structural Insights Into the Escherichia Coli Lysine Decarboxylases and Molecular Determinants of Interaction with the Aaa+ ATPase Rava.
Sci.Rep., 6, 2016
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1C4T
 | | CATALYTIC DOMAIN FROM TRIMERIC DIHYDROLIPOAMIDE SUCCINYLTRANSFERASE | | Descriptor: | PROTEIN (DIHYDROLIPOAMIDE SUCCINYLTRANSFERASE), SULFATE ION | | Authors: | Knapp, J.E, Carroll, D, Lawson, J.E, Ernst, S.R, Reed, L.J, Hackert, M.L. | | Deposit date: | 1999-09-22 | | Release date: | 2000-02-18 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Expression, purification, and structural analysis of the trimeric form of the catalytic domain of the Escherichia coli dihydrolipoamide succinyltransferase.
Protein Sci., 9, 2000
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4AOW
 | | Crystal structure of the human Rack1 protein at a resolution of 2.45 angstrom | | Descriptor: | GLYCEROL, GUANINE NUCLEOTIDE-BINDING PROTEIN SUBUNIT BETA-2-LIKE 1 | | Authors: | Ruiz Carrillo, D, Chandrasekaran, R, Nilsson, M, Cornvick, T, Liew, C.W, Tan, S.M, Lescar, J. | | Deposit date: | 2012-03-30 | | Release date: | 2012-08-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure of Human Rack1 Protein at a Resolution of 2.45 A.
Acta Crystallogr.,Sect.F, 68, 2012
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3SI0
 | | Structure of glycosylated human glutaminyl cyclase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Glutaminyl-peptide cyclotransferase, ... | | Authors: | Parthier, C, Carrillo, D, Stubbs, M.T. | | Deposit date: | 2011-06-17 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures of Glycosylated Mammalian Glutaminyl Cyclases Reveal Conformational Variability near the Active Center.
Biochemistry, 50, 2011
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3SI1
 | | Structure of glycosylated murine glutaminyl cyclase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glutaminyl-peptide cyclotransferase, ZINC ION | | Authors: | Dambe, T, Carrillo, D, Parthier, C, Stubbs, M.T. | | Deposit date: | 2011-06-17 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structures of Glycosylated Mammalian Glutaminyl Cyclases Reveal Conformational Variability near the Active Center.
Biochemistry, 50, 2011
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3SI2
 | | Structure of glycosylated murine glutaminyl cyclase in presence of the inhibitor PQ50 (PDBD150) | | Descriptor: | 1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]thiourea, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Parthier, C, Carrillo, D, Stubbs, M.T. | | Deposit date: | 2011-06-17 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of Glycosylated Mammalian Glutaminyl Cyclases Reveal Conformational Variability near the Active Center.
Biochemistry, 50, 2011
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8OU1
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4CSK
 | | human Aquaporin | | Descriptor: | AQUAPORIN-1 | | Authors: | Ruiz-Carrillo, D, To-Yiu-Ying, J, Darwis, D, Soon, C.H, Cornvik, T, Torres, J, Lescar, J. | | Deposit date: | 2014-03-08 | | Release date: | 2014-12-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.28 Å) | | Cite: | Crystallization and Preliminary Crystallographic Analysis of Human Aquaporin 1 at a Resolution of 3.28 A.
Acta Crystallogr.,Sect.F, 70, 2014
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6CPW
 | | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology | | Descriptor: | (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Hruza, A, Hruza, A. | | Deposit date: | 2018-03-14 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology.
Bioorg. Med. Chem. Lett., 28, 2018
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5KX9
 | | Selective Small Molecule Inhibition of the FMN Riboswitch | | Descriptor: | (6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | | Authors: | Fischmann, T.O. | | Deposit date: | 2016-07-20 | | Release date: | 2016-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Atomic resolution mechanistic studies of ribocil: A highly selective unnatural ligand mimic of the E. coli FMN riboswitch.
Rna Biol., 13, 2016
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5C45
 | | Selective Small Molecule Inhibition of the FMN Riboswitch | | Descriptor: | (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | | Authors: | Fischmann, T.O. | | Deposit date: | 2015-06-17 | | Release date: | 2015-10-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Selective small-molecule inhibition of an RNA structural element.
Nature, 526, 2015
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3EQI
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3EQG
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3EQD
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