6T8X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t8x by Molmil](/molmil-images/mine/6t8x) | Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide | Descriptor: | (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide, CHLORIDE ION, ... | Authors: | Beaumont, E.J, Barker, J. | Deposit date: | 2019-10-25 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide To Be Published
|
|
5N0M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n0m by Molmil](/molmil-images/mine/5n0m) | hPAD4 crystal complex with BB-F-amidine | Descriptor: | CALCIUM ION, Protein-arginine deiminase type-4, SULFATE ION, ... | Authors: | Beaumont, E, Kerry, P, Thompson, P, Muth, A, Subramanian, V, Nagar, M, Srinath, H, Clancy, K, Parelkar, S. | Deposit date: | 2017-02-03 | Release date: | 2017-05-24 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Development of a Selective Inhibitor of Protein Arginine Deiminase 2. J. Med. Chem., 60, 2017
|
|
5N0Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n0y by Molmil](/molmil-images/mine/5n0y) | hPAD4 crystal complex with AFM-30a | Descriptor: | CALCIUM ION, Protein-arginine deiminase type-4, SULFATE ION, ... | Authors: | Beaumont, E, Kerry, P, Thompson, P, Muth, A, Subramanian, V, Nagar, M, Srinath, H, Clancy, K, Parelkar, S. | Deposit date: | 2017-02-03 | Release date: | 2017-05-24 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Development of a Selective Inhibitor of Protein Arginine Deiminase 2. J. Med. Chem., 60, 2017
|
|
5N0Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n0z by Molmil](/molmil-images/mine/5n0z) | hPAD4 crystal complex with AFM-41a | Descriptor: | 2-ethyl-~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxamide, CALCIUM ION, Protein-arginine deiminase type-4, ... | Authors: | Beaumont, E, Kerry, P, Thompson, P, Muth, A, Subramanian, V, Nagar, M, Srinath, H, Clancy, K, Parelkar, S. | Deposit date: | 2017-02-03 | Release date: | 2017-05-24 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Development of a Selective Inhibitor of Protein Arginine Deiminase 2. J. Med. Chem., 60, 2017
|
|
5N1B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n1b by Molmil](/molmil-images/mine/5n1b) | hPAD4 crystal complex with AFM-14a | Descriptor: | CALCIUM ION, Protein-arginine deiminase type-4, SULFATE ION, ... | Authors: | Beaumont, E, Kerry, P, Thompson, P, Muth, A, Subramanian, V, Nagar, M, Srinath, H, Clancy, K, Parelkar, S. | Deposit date: | 2017-02-06 | Release date: | 2017-05-24 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Development of a Selective Inhibitor of Protein Arginine Deiminase 2. J. Med. Chem., 60, 2017
|
|
7PAD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pad by Molmil](/molmil-images/mine/7pad) | The crystal structure of DW-0254 in complex with PDE6D | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, NICKEL (II) ION, ... | Authors: | Beaumont, E, Williams, D. | Deposit date: | 2021-07-29 | Release date: | 2022-06-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Validation of a small molecule inhibitor of PDE6D-RAS interaction with favorable anti-leukemic effects. Blood Cancer J, 12, 2022
|
|
7PAC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pac by Molmil](/molmil-images/mine/7pac) | The crystal structure of PDE6D in the apo state | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, NICKEL (II) ION, Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | Authors: | Beaumont, E, Williams, D. | Deposit date: | 2021-07-29 | Release date: | 2022-06-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Validation of a small molecule inhibitor of PDE6D-RAS interaction with favorable anti-leukemic effects. Blood Cancer J, 12, 2022
|
|
7PAE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pae by Molmil](/molmil-images/mine/7pae) | The crystal structure of Deltarasin in complex with PDE6D | Descriptor: | ACETIC ACID, Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta, deltarasin | Authors: | Beaumont, E, Williams, D. | Deposit date: | 2021-07-29 | Release date: | 2022-06-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Validation of a small molecule inhibitor of PDE6D-RAS interaction with favorable anti-leukemic effects. Blood Cancer J, 12, 2022
|
|
8QL0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ql0 by Molmil](/molmil-images/mine/8ql0) | |
4L7D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l7d by Molmil](/molmil-images/mine/4l7d) | Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid | Descriptor: | (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1 | Authors: | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | Deposit date: | 2013-06-13 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex. Chemmedchem, 9, 2014
|
|
4L7C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l7c by Molmil](/molmil-images/mine/4l7c) | Structure of keap1 kelch domain with 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione | Descriptor: | 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione, ACETATE ION, Kelch-like ECH-associated protein 1 | Authors: | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | Deposit date: | 2013-06-13 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex. Chemmedchem, 9, 2014
|
|
4L7B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l7b by Molmil](/molmil-images/mine/4l7b) | Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid | Descriptor: | (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | Deposit date: | 2013-06-13 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex. Chemmedchem, 9, 2014
|
|
4N1B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4n1b by Molmil](/molmil-images/mine/4n1b) | STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid | Descriptor: | (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1 | Authors: | Smith, M.A, Duclos, S, Beaumont, E, Kwong, J, Brooks, M, Barker, J, Jnoff, E, Brookfield, F, Courade, J.P, Barker, O, Fryatt, T, Albrecht, C, Bromidge, S. | Deposit date: | 2013-10-03 | Release date: | 2014-02-19 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex. Chemmedchem, 9, 2014
|
|