5AD2
| Bivalent binding to BET bromodomains | Descriptor: | (3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone, BROMODOMAIN-CONTAINING PROTEIN 4 | Authors: | Waring, M.J, Chen, H, Rabow, A.A, Walker, G, Bobby, R, Boiko, S, Bradbury, R.H, Callis, R, Dale, I, Daniels, D, Flavell, L, Holdgate, G, Jowitt, T.A, Kikhney, A, McAlister, M, Ogg, D, Patel, J, Petteruti, P, Robb, G.R, Robers, M, Stratton, N, Svergun, D.I, Wang, W, Whittaker, D. | Deposit date: | 2015-08-19 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Potent and Selective Bivalent Inhibitors of Bet Bromodomains Nat.Chem.Biol., 12, 2016
|
|
5AD3
| Bivalent binding to BET bromodomains | Descriptor: | 3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine, BROMODOMAIN-CONTAINING PROTEIN 4 | Authors: | Waring, M.J, Chen, H, Rabow, A.A, Walker, G, Bobby, R, Boiko, S, Bradbury, R.H, Callis, R, Dale, I, Daniels, D, Flavell, L, Holdgate, G, Jowitt, T.A, Kikhney, A, McAlister, M, Ogg, D, Patel, J, Petteruti, P, Robb, G.R, Robers, M, Stratton, N, Svergun, D.I, Wang, W, Whittaker, D. | Deposit date: | 2015-08-19 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Potent and Selective Bivalent Inhibitors of Bet Bromodomains Nat.Chem.Biol., 12, 2016
|
|
5TPX
| Bromodomain from Plasmodium Faciparum Gcn5, complexed with compound | Descriptor: | (1S,2S)-N~1~,N~1~-dimethyl-N~2~-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine, CHLORIDE ION, Histone acetyltransferase GCN5, ... | Authors: | Lin, Y.H, Hou, C.F.D, MOUSTAKIM, M, DIXON, D.J, Loppnau, P, Tempel, W, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Hui, R, BRENNAN, P.E, Walker, J.R, Structural Genomics Consortium (SGC) | Deposit date: | 2016-10-21 | Release date: | 2017-01-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of a PCAF Bromodomain Chemical Probe. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
4WMW
| The structure of MBP-MCL1 bound to ligand 5 at 1.9A | Descriptor: | 1,2-ETHANEDIOL, 2-hydroxy-5-(methylsulfanyl)benzoic acid, FORMIC ACID, ... | Authors: | Clifton, M.C, Dranow, D.M. | Deposit date: | 2014-10-09 | Release date: | 2015-05-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1. Plos One, 10, 2015
|
|
4WMS
| STRUCTURE OF APO MBP-MCL1 AT 1.9A | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, MAGNESIUM ION, ... | Authors: | Clifton, M.C, Dranow, D.M. | Deposit date: | 2014-10-09 | Release date: | 2015-05-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1. Plos One, 10, 2015
|
|
4WMR
| STRUCTURE OF MCL1 BOUND TO BRD inhibitor ligand 1 AT 1.7A | Descriptor: | 7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, PYROPHOSPHATE 2-, ... | Authors: | CLIFTON, M.C, EDWARDS, T.E. | Deposit date: | 2014-10-09 | Release date: | 2015-05-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1. Plos One, 10, 2015
|
|
4WMX
| The structure of MBP-MCL1 bound to ligand 6 at 2.0A | Descriptor: | 4-ethenyl-2-[(phenylsulfonyl)amino]benzoic acid, FORMIC ACID, MAGNESIUM ION, ... | Authors: | Clifton, M.C, Dranow, D.M. | Deposit date: | 2014-10-09 | Release date: | 2015-05-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1. Plos One, 10, 2015
|
|
4WMV
| STRUCTURE OF MBP-MCL1 BOUND TO ligand 4 AT 2.4A | Descriptor: | 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Clifton, M.C, Moulin, A. | Deposit date: | 2014-10-09 | Release date: | 2015-05-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1. Plos One, 10, 2015
|
|
4WMT
| STRUCTURE OF MBP-MCL1 BOUND TO ligand 1 AT 2.35A | Descriptor: | 1,2-ETHANEDIOL, 7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid, FORMIC ACID, ... | Authors: | Clifton, M.C, Dranow, D.M. | Deposit date: | 2014-10-09 | Release date: | 2015-05-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1. Plos One, 10, 2015
|
|
4WMU
| STRUCTURE OF MBP-MCL1 BOUND TO ligand 2 AT 1.55A | Descriptor: | 1,2-ETHANEDIOL, 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid, FORMIC ACID, ... | Authors: | Clifton, M.C, Faiman, J.W. | Deposit date: | 2014-10-09 | Release date: | 2015-05-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1. Plos One, 10, 2015
|
|
8T6F
| Crystal structure of human MBP-Myeloid cell leukemia 1 (Mcl-1) in complex with BRD810 inhibitor | Descriptor: | (3aM,9S,15R)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)oxy]propyl}-2-methyl-15-[2-(morpholin-4-yl)ethyl]-2,10,11,12,13,15-hexahydropyrazolo[4',3':9,10][1,6]oxazacycloundecino[8,7,6-hi]indole-8-carboxylic acid, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Poncet-Montange, G, Lemke, C.T. | Deposit date: | 2023-06-15 | Release date: | 2024-06-19 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | BRD-810 is a highly selective MCL1 inhibitor with optimized in vivo clearance and robust efficacy in solid and hematological tumor models. Nat Cancer, 2024
|
|
3R5I
| Crystal structure of liganded Hemoglobin complexed with a potent Antisickling agent, INN-312 | Descriptor: | 5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Safo, M.K, Musayev, F.N, Safo, R.P, Daniels, D, Eseonu, D.N, Parra, J. | Deposit date: | 2011-03-18 | Release date: | 2011-04-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural and in Vitro Chracterization of Pyridyl Derivatives of Benzaldehydes : Highly Potent Antisickling Agents To be Published
|
|
4ZJJ
| |
4ZLO
| Serine/threonine-protein kinase PAK1 complexed with a dibenzodiazepine: identification of an allosteric site on PAK1 | Descriptor: | 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine, GLYCEROL, Serine/threonine-protein kinase PAK 1 | Authors: | Bellamacina, C.R, Bussiere, D.E. | Deposit date: | 2015-05-01 | Release date: | 2015-08-05 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor. Acs Med.Chem.Lett., 6, 2015
|
|
4ZJI
| |