3ZFV
 
 | | Crystal structure of an archaeal CRISPR-associated Cas6 nuclease | | Descriptor: | CRISPR-ASSOCIATED ENDORIBONUCLEASE CAS6 1, GLYCEROL | | Authors: | Reeks, J, Liu, H, White, M.F, Naismith, J.H. | | Deposit date: | 2012-12-12 | | Release date: | 2013-04-03 | | Last modified: | 2013-05-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of a Dimeric Crenarchaeal Cas6 Enzyme with an Atypical Active Site for Crispr RNA Processing
Biochem.J., 452, 2013
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3ZC4
 | | The structure of Csa5 from Sulfolobus solfataricus. | | Descriptor: | DI(HYDROXYETHYL)ETHER, SSO1398 | | Authors: | Reeks, J, Anderson, L, White, M.F, Naismith, J.H. | | Deposit date: | 2012-11-15 | | Release date: | 2013-02-20 | | Last modified: | 2013-07-31 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Structure of the Archaeal Cascade Subunit Csa5: Relating the Small Subunits of Crispr Effector Complexes.
RNA Biol., 10, 2013
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2XVO
 | | SSO1725, a protein involved in the CRISPR/Cas pathway | | Descriptor: | BETA-MERCAPTOETHANOL, SSO1725, SULFATE ION | | Authors: | Reeks, J, Liu, H, Naismith, J, White, M, McMahon, S. | | Deposit date: | 2010-10-26 | | Release date: | 2010-12-29 | | Last modified: | 2014-02-05 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure and Mechanism of the Cmr Complex for Crispr-Mediated Antiviral Immunity.
Mol.Cell, 45, 2012
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4UD7
 | | Structure of the stapled peptide YS-02 bound to MDM2 | | Descriptor: | MDM2, YS-02 | | Authors: | Tan, Y.S, Reeks, J, Brown, C.J, Jennings, C.E, Eapen, R.S, Tng, Q.S, Thean, D, Ying, Y.T, Gago, F.J.F, Lane, D.P, Noble, M.E.M, Verma, C. | | Deposit date: | 2014-12-08 | | Release date: | 2016-01-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design.
J Phys Chem Lett, 7, 2016
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4UE1
 | | Structure of the stapled peptide YS-01 bound to MDM2 | | Descriptor: | E3 UBIQUITIN-PROTEIN LIGASE MDM2, YS-01 | | Authors: | Tan, Y.S, Reeks, J, Brown, C.J, Jennings, C.E, Eapen, R.S, Tng, Q.S, Thean, D, Ying, Y.T, Gago, F.J.F, Lane, D.P, Noble, M.E.M, Verma, C. | | Deposit date: | 2014-12-14 | | Release date: | 2016-01-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design.
J Phys Chem Lett, 7, 2016
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6TTE
 | | Beta-galactosidase in complex with PETG | | Descriptor: | 2-phenylethyl 1-thio-beta-D-galactopyranoside, Beta-galactosidase, MAGNESIUM ION | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-27 | | Release date: | 2020-01-15 | | Last modified: | 2020-03-25 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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6TSK
 | | Beta-galactosidase in complex with L-ribose | | Descriptor: | Beta-galactosidase, MAGNESIUM ION, beta-L-ribopyranose | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-20 | | Release date: | 2020-01-08 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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6TTF
 | | PKM2 in complex with Compound 5 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 5-hydroxynaphthalene-1-sulfonamide, Pyruvate kinase PKM | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-27 | | Release date: | 2020-01-15 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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6TTI
 | | PKM2 in complex with Compound 6 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, DIMETHYL SULFOXIDE, Pyruvate kinase PKM, ... | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-27 | | Release date: | 2020-01-15 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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6TSH
 | | Beta-galactosidase in complex with deoxygalacto-nojirimycin | | Descriptor: | (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol, Beta-galactosidase, MAGNESIUM ION | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-20 | | Release date: | 2020-01-08 | | Last modified: | 2020-03-25 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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6TTH
 | | PKM2 in complex with L-threonine | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, Pyruvate kinase PKM, THREONINE | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-27 | | Release date: | 2020-01-15 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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6TTQ
 | | PKM2 in complex with Compound 10 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 1-propan-2-yl-3-pyridin-4-yl-urea, Pyruvate kinase PKM | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-30 | | Release date: | 2020-01-15 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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7BJ6
 | | Inhibitor of MDM2-p53 Interaction | | Descriptor: | (3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Williams, P.A. | | Deposit date: | 2021-01-14 | | Release date: | 2021-04-07 | | Last modified: | 2021-04-21 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7BJ0
 | | Inhibitor of MDM2-p53 Interaction | | Descriptor: | (3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one, E3 ubiquitin-protein ligase Mdm2 | | Authors: | Williams, P.A. | | Deposit date: | 2021-01-13 | | Release date: | 2021-04-07 | | Last modified: | 2021-04-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7BMG
 | | Inhibitor of MDM2-p53 Interaction | | Descriptor: | (3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase Mdm2 | | Authors: | Williams, P.A. | | Deposit date: | 2021-01-20 | | Release date: | 2021-04-07 | | Last modified: | 2021-04-21 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7BIR
 | | Inhibitor of MDM2-p53 Interaction | | Descriptor: | 1-[[(1~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-1-(4-chlorophenyl)-7-fluoranyl-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Williams, P.A. | | Deposit date: | 2021-01-13 | | Release date: | 2021-04-07 | | Last modified: | 2021-04-21 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7BIT
 | | Inhibitor of MDM2-p53 Interaction | | Descriptor: | (3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Williams, P.A. | | Deposit date: | 2021-01-13 | | Release date: | 2021-04-07 | | Last modified: | 2021-04-21 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7BIV
 | | Inhibitor of MDM2-p53 Interaction | | Descriptor: | 1,2-ETHANEDIOL, 6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Williams, P.A. | | Deposit date: | 2021-01-13 | | Release date: | 2021-04-07 | | Last modified: | 2021-04-21 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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6SG4
 | | Structure of CDK2/cyclin A M246Q, S247EN | | Descriptor: | Cyclin-A2, Cyclin-dependent kinase 2 | | Authors: | Salamina, M, Basle, A, Massa, B, Noble, M.E.M, Endicott, J.A. | | Deposit date: | 2019-08-02 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discriminative SKP2 Interactions with CDK-Cyclin Complexes Support a Cyclin A-Specific Role in p27KIP1 Degradation.
J.Mol.Biol., 433, 2021
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7ZZP
 | | Structure of HDAC2 complexed with an inhibitory ligand | | Descriptor: | (2S)-2-HYDROXYPROPANOIC ACID, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-25 | | Release date: | 2022-09-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZU
 | | Inhibitory Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2022-11-02 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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8A0B
 | | Inhibitor binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-27 | | Release date: | 2022-09-21 | | Last modified: | 2022-11-02 | | Method: | X-RAY DIFFRACTION (1.746 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZS
 | | HDAC2 complexed with an inhibitory ligand | | Descriptor: | (5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one, 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2022-11-02 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZO
 | | HDAC2 in complex with an inhibitor | | Descriptor: | 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-25 | | Release date: | 2022-09-21 | | Last modified: | 2022-11-02 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZT
 | | Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2022-11-02 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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