6CED
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ced by Molmil](/molmil-images/mine/6ced) | Crystal structure of fragment 3-(3-Methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | Descriptor: | 3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | Authors: | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-02-11 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors. J. Med. Chem., 61, 2018
|
|
6CE8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ce8 by Molmil](/molmil-images/mine/6ce8) | Crystal structure of fragment 2-(Benzo[d]thiazol-2-yl)acetic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | Descriptor: | (1,3-benzothiazol-2-yl)acetic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | Authors: | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-02-11 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors. J. Med. Chem., 61, 2018
|
|
6CEF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cef by Molmil](/molmil-images/mine/6cef) | Crystal structure of fragment 3-(1,3-Benzothiazol-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | Descriptor: | 3-(1,3-benzothiazol-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | Authors: | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-02-11 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors. J. Med. Chem., 61, 2018
|
|
6CEA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cea by Molmil](/molmil-images/mine/6cea) | Crystal structure of fragment 3-(quinolin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | Descriptor: | 3-(quinolin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | Authors: | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-02-11 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors. J. Med. Chem., 61, 2018
|
|
6CE6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ce6 by Molmil](/molmil-images/mine/6ce6) | Structure of HDAC6 zinc-finger ubiquitin binding domain soaked with 3,3'-(benzo[1,2-d:5,4-d']bis(thiazole)-2,6-diyl)dipropionic acid | Descriptor: | 3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | Authors: | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-02-11 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors. J. Med. Chem., 61, 2018
|
|
5KH9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kh9 by Molmil](/molmil-images/mine/5kh9) | Crystal structure of a low occupancy fragment candidate (5-[(4-Isopropylphenyl)amino]-6-methyl-1,2,4-triazin-3(2H)-one) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | Descriptor: | 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one, FORMIC ACID, Histone deacetylase 6, ... | Authors: | Harding, R.J, Tempel, W, Ravichandran, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, Schapira, M, Bountra, C, Edwards, A.M, von Delft, F, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-14 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin. J. Med. Chem., 60, 2017
|
|
5KH7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kh7 by Molmil](/molmil-images/mine/5kh7) | Crystal structure of fragment (3-[6-Oxo-3-(3-pyridinyl)-1(6H)-pyridazinyl]propanoic acid) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | Descriptor: | 3-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | Authors: | Harding, R.J, Walker, J, Ravichandran, M, Ferreira de Freitas, R, Schapira, M, Bountra, C, Edwards, A.M, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-14 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin. J. Med. Chem., 60, 2017
|
|
4RGJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rgj by Molmil](/molmil-images/mine/4rgj) | Apo crystal structure of CDPK4 from Plasmodium falciparum, PF3D7_0717500 | Descriptor: | Calcium-dependent protein kinase 4 | Authors: | Wernimont, A.K, Walker, J.R, Hutchinson, A, Seitova, A, He, H, Loppnau, P, Neculai, M, Amani, M, Lin, Y.H, Ravichandran, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Lovato, D.V, Structural Genomics Consortium (SGC) | Deposit date: | 2014-09-30 | Release date: | 2014-10-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.303 Å) | Cite: | Apo crystal structure of CDPK4 from Plasmodium falciparum, PF3D7_0717500 To be Published
|
|
3E95
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3e95 by Molmil](/molmil-images/mine/3e95) | Crystal Structure of the Plasmodium Falciparum ubiquitin conjugating enzyme complex, PfUBC13-PfUev1a | Descriptor: | UNKNOWN ATOM OR ION, Ubiquitin carrier protein, Ubiquitin-conjugating enzyme E2 | Authors: | Wernimont, A.K, Lam, A, Ali, A, Brokx, S, Lin, Y.H, Zhao, Y, Lew, J, Ravichandran, M, Wasney, G, Vedadi, M, Kozieradzki, I, Schapira, M, Bochkarev, A, Wilkstrom, M, BOuntra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Qiu, W, Brand, V.B, Structural Genomics Consortium (SGC) | Deposit date: | 2008-08-21 | Release date: | 2008-09-30 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of the Plasmodium Falciparum ubiquitin conjugating enzyme complex, PfUBC13-PfUev1a TO BE PUBLISHED
|
|
3E22
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3e22 by Molmil](/molmil-images/mine/3e22) | Tubulin-colchicine-soblidotin: Stathmin-like domain complex | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Cormier, A, Marchand, M, Ravelli, R.B, Knossow, M, Gigant, B. | Deposit date: | 2008-08-05 | Release date: | 2008-10-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Structural insight into the inhibition of tubulin by vinca domain peptide ligands Embo Rep., 9, 2008
|
|
3V01
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3v01 by Molmil](/molmil-images/mine/3v01) | Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions. | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Heald, R, Jackson, P, Savy, P, Jones, M, Gancia, E, Burton, B, Newman, R, Boggs, J, Chan, E, Chan, J, Choo, E, Merchant, M, Ultsch, M, Wiesmann, C, Belvin, M, Price, S. | Deposit date: | 2011-12-07 | Release date: | 2012-05-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.705 Å) | Cite: | Discovery of Novel Allosteric Mitogen-Activated Protein Kinase Kinase (MEK) 1,2 Inhibitors Possessing Bidentate Ser212 Interactions. J.Med.Chem., 55, 2012
|
|
3V04
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3v04 by Molmil](/molmil-images/mine/3v04) | Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions. | Descriptor: | 4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Heald, R, Jackson, P, Savy, P, Jones, M, Gancia, E, Burton, B, Newman, R, Boggs, J, Chan, E, Chan, J, Choo, E, Merchant, M, Ultsch, M, Wiesmann, C, Belvin, M, Price, S. | Deposit date: | 2011-12-07 | Release date: | 2012-05-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of Novel Allosteric Mitogen-Activated Protein Kinase Kinase (MEK) 1,2 Inhibitors Possessing Bidentate Ser212 Interactions. J.Med.Chem., 55, 2012
|
|
4RZ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rz0 by Molmil](/molmil-images/mine/4rz0) | Crystal Structure of Plasmodium falciparum putative histone methyltransferase PFL0690c | Descriptor: | PFL0690c, UNKNOWN ATOM OR ION | Authors: | Jiang, D.Q, Tempel, W, Loppnau, P, Graslund, S, He, H, Ravichandran, M, Seitova, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Hutchinson, A, Lin, Y.H, Structural Genomics Consortium (SGC) | Deposit date: | 2014-12-17 | Release date: | 2015-01-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.487 Å) | Cite: | Crystal Structure of Plasmodium falciparum putative histone methyltransferase PFL0690c To be Published
|
|
8FTQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ftq by Molmil](/molmil-images/mine/8ftq) | Crystal structure of hRpn13 Pru domain in complex with Ubiquitin and XL44 | Descriptor: | N-(3-{[(3R)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)-4-methoxybenzamide, Proteasomal ubiquitin receptor ADRM1, Ubiquitin | Authors: | Walters, K.J, Lu, X, Chandravanshi, M. | Deposit date: | 2023-01-13 | Release date: | 2024-03-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A structure-based designed small molecule depletes hRpn13 Pru and a select group of KEN box proteins. Nat Commun, 15, 2024
|
|
8GI6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8gi6 by Molmil](/molmil-images/mine/8gi6) | Crystal structure of RhoA mutant L69R complexed with GDP | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Transforming protein RhoA | Authors: | Chen, X, Qian, X, Chandravanshi, M, Lowy, D.R, Walters, K.J. | Deposit date: | 2023-03-13 | Release date: | 2024-03-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Ras-like GTPases mutant structures To be published
|
|
6OEB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oeb by Molmil](/molmil-images/mine/6oeb) | Crystal structure of HMCES SRAP domain in complex with 3' overhang DNA | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*CP*AP*GP*AP*CP*GP*TP*T)-3'), DNA (5'-D(*GP*TP*CP*TP*GP*G)-3'), ... | Authors: | Halabelian, L, Ravichandran, M, Li, Y, Zeng, H, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2019-03-27 | Release date: | 2019-04-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of HMCES interactions with abasic DNA and multivalent substrate recognition. Nat.Struct.Mol.Biol., 26, 2019
|
|
6OEA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oea by Molmil](/molmil-images/mine/6oea) | Crystal structure of HMCES SRAP domain in complex with longer 3' overhang DNA | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*CP*AP*GP*AP*CP*GP*TP*TP*GP*TP*T)-3'), DNA (5'-D(*GP*TP*CP*TP*GP*G)-3'), ... | Authors: | Halabelian, L, Ravichandran, M, Li, Y, Zeng, H, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2019-03-27 | Release date: | 2019-04-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of HMCES interactions with abasic DNA and multivalent substrate recognition. Nat.Struct.Mol.Biol., 26, 2019
|
|
6GL8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gl8 by Molmil](/molmil-images/mine/6gl8) | Crystal structure of Bcl-2 in complex with the novel orally active inhibitor S55746 | Descriptor: | Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide | Authors: | Casara, P, Davidson, J, Claperon, A, Le Toumelin-Braizat, G, Vogler, M, Bruno, A, Chanrion, M, Lysiak-Auvity, G, Le Diguarher, T, Starck, J.B, Chen, I, Whitehead, N, Graham, C, Matassova, N, Dokurno, P, Pedder, C, Wang, Y, Qiu, S, Girard, A.M, Schneider, E, Grave, F, Studeny, A, Guasconi, G, Rocchetti, F, Maiga, S, Henlin, J.M, Colland, F, Kraus-Berthier, L, Le Gouill, S, Dyer, M.J.S, Hubbard, R, Wood, M, Amiot, M, Cohen, G.M, Hickman, J.A, Morris, E, Murray, J, Geneste, O. | Deposit date: | 2018-05-23 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth. Oncotarget, 9, 2018
|
|
6Y21
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y21 by Molmil](/molmil-images/mine/6y21) | Crystal structure of delta466-491 cystathionine beta-synthase from Toxoplasma gondii with L-Cystathionine | Descriptor: | 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, Cystathionine beta-synthase | Authors: | Fernandez-Rodriguez, C, Oyenarte, I, Conter, C, Gonzalez-Recio, I, Quintana, I, Martinez-Chantar, M, Astegno, A, Martinez-Cruz, L.A. | Deposit date: | 2020-02-14 | Release date: | 2021-02-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Cystathionine Beta-synthase from Toxoplasma gondii with PLP-Cystathionine To Be Published
|
|
7BHS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bhs by Molmil](/molmil-images/mine/7bhs) | Crystal structure of MAT2a with quinazoline fragment 2 bound in the allosteric site | Descriptor: | 6-chloranyl-2-methoxy-4-phenyl-quinazoline, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
|
|
7BHU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bhu by Molmil](/molmil-images/mine/7bhu) | Crystal structure of MAT2a with elaborated fragment 26 bound in the allosteric site | Descriptor: | 1,2-ETHANEDIOL, 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, ... | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
|
|
7BHW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bhw by Molmil](/molmil-images/mine/7bhw) | Crystal structure of MAT2a bound to allosteric inhibitor (compound 29) | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
|
|
7BHR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bhr by Molmil](/molmil-images/mine/7bhr) | Crystal structure of MAT2a with triazinone fragment 1 bound in the allosteric site | Descriptor: | 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
|
|
7BHV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bhv by Molmil](/molmil-images/mine/7bhv) | Crystal structure of MAT2a bound to allosteric inhibitor and in vivo tool compound 28 | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
|
|
7BHT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bht by Molmil](/molmil-images/mine/7bht) | Crystal structure of MAT2a with quinazolinone fragment 5 bound in the allosteric site | Descriptor: | 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.052 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
|
|