6IMR
 
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | (1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Su, H.X, Xu, Y.C. | | Deposit date: | 2018-10-23 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.503 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6INK
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | (1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Su, H.X, Xu, Y.C. | | Deposit date: | 2018-10-25 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6IND
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | (1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Su, H.X, Xu, Y.C. | | Deposit date: | 2018-10-24 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.872 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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5YAG
 | | Crystal structure of mosquito arylalkylamine N-Acetyltransferase like 5b/spermine N-Acetyltransferase | | Descriptor: | AAEL004827-PA, GLYCEROL | | Authors: | Han, Q, Guan, H, Robinson, H, Li, J. | | Deposit date: | 2017-08-31 | | Release date: | 2018-02-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Identification of aaNAT5b as a spermine N-acetyltransferase in the mosquito, Aedes aegypti.
PLoS ONE, 13, 2018
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6IM6
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Su, H.X, Xu, Y.C. | | Deposit date: | 2018-10-22 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6IMT
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | (1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Su, H.X, Xu, Y.C. | | Deposit date: | 2018-10-23 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.483 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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7DKK
 | | De novo design protein XM2H | | Descriptor: | De novo design protein XM2H | | Authors: | Bin, H. | | Deposit date: | 2020-11-24 | | Release date: | 2021-12-08 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A backbone-centred energy function of neural networks for protein design.
Nature, 602, 2022
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7DKO
 | | De novo design protein AM2M | | Descriptor: | de novo designed protein AM2M | | Authors: | Bin, H. | | Deposit date: | 2020-11-25 | | Release date: | 2021-12-08 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A backbone-centred energy function of neural networks for protein design.
Nature, 602, 2022
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6INM
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | (1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Su, H.X, Xu, Y.C. | | Deposit date: | 2018-10-26 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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4AIA
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7FBD
 | | De novo design protein D53 with MBP tag | | Descriptor: | Maltodextrin-binding protein,De novo design protein D53 | | Authors: | Bin, H. | | Deposit date: | 2021-07-09 | | Release date: | 2021-12-22 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | A backbone-centred energy function of neural networks for protein design.
Nature, 602, 2022
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7FBB
 | | De novo design protein D12 with MBP tag | | Descriptor: | Maltodextrin-binding protein,de novo designed protein D12 | | Authors: | Bin, H. | | Deposit date: | 2021-07-09 | | Release date: | 2021-12-22 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.307 Å) | | Cite: | A backbone-centred energy function of neural networks for protein design.
Nature, 602, 2022
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7FBC
 | | De novo design protein D22 with MBP tag | | Descriptor: | Maltodextrin-binding protein,De novo design protein D22 | | Authors: | Bin, H. | | Deposit date: | 2021-07-09 | | Release date: | 2021-12-22 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A backbone-centred energy function of neural networks for protein design.
Nature, 602, 2022
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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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6IMO
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | (1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Su, H.X, Xu, Y.C. | | Deposit date: | 2018-10-23 | | Release date: | 2019-10-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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4AI5
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4AI4
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4KEG
 | | Crystal Structure of MBP Fused Human SPLUNC1 | | Descriptor: | MAGNESIUM ION, Maltose-binding periplasmic/Palate lung and nasal epithelium clone fusion protein, octyl beta-D-glucopyranoside | | Authors: | Ning, F, Wang, C, Niu, L, Chu, H.W, Zhang, G. | | Deposit date: | 2013-04-25 | | Release date: | 2014-04-30 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Lipid Ligands of the SPLUNC1 Protein
To be Published
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4KR1
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4L8Z
 | | Crystal structure of Human Hsp90 with RL1 | | Descriptor: | Heat shock protein HSP 90-alpha, [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone | | Authors: | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | | Deposit date: | 2013-06-18 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization
Bioorg.Med.Chem.Lett., 24, 2014
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4LWG
 | | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ4 | | Descriptor: | 1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone, Heat shock protein HSP 90-alpha | | Authors: | Li, J, Shi, F, Xiong, B, He, J. | | Deposit date: | 2013-07-27 | | Release date: | 2014-07-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors.
Eur.J.Med.Chem., 87, 2014
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4LWF
 | | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ3 | | Descriptor: | 4-(5-amino-1,2-oxazol-3-yl)-6-(propan-2-yl)benzene-1,3-diol, Heat shock protein HSP 90-alpha | | Authors: | Li, J, Shi, F, Xiong, B, He, J. | | Deposit date: | 2013-07-27 | | Release date: | 2014-07-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors.
Eur.J.Med.Chem., 87, 2014
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4L91
 | | Crystal structure of Human Hsp90 with X29 | | Descriptor: | 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol, Heat shock protein HSP 90-alpha | | Authors: | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | | Deposit date: | 2013-06-18 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization
Bioorg.Med.Chem.Lett., 24, 2014
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4LWH
 | | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ5 | | Descriptor: | Heat shock protein HSP 90-alpha, N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide | | Authors: | Li, J, Shi, F, Xiong, B, He, J. | | Deposit date: | 2013-07-27 | | Release date: | 2014-07-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors.
Eur.J.Med.Chem., 87, 2014
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4L94
 | | Crystal structure of Human Hsp90 with S46 | | Descriptor: | (4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone, Heat shock protein HSP 90-alpha | | Authors: | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | | Deposit date: | 2013-06-18 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.649 Å) | | Cite: | Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization
Bioorg.Med.Chem.Lett., 24, 2014
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