5MES
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mes by Molmil](/molmil-images/mine/5mes) | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29 | Descriptor: | (5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone, Heavy Chain, Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, ... | Authors: | Hargreaves, D. | Deposit date: | 2016-11-16 | Release date: | 2017-01-18 | Last modified: | 2017-03-08 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors. ACS Med Chem Lett, 8, 2017
|
|
5MW2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mw2 by Molmil](/molmil-images/mine/5mw2) | CRYSTAL STRUCTURE OF BCL-6 BTB-domain with BI-3802 | Descriptor: | 2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide, B-cell lymphoma 6 protein | Authors: | Bader, G, Flotzinger, G, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2017-01-18 | Release date: | 2017-10-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6. Cell Rep, 20, 2017
|
|
2MXP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2mxp by Molmil](/molmil-images/mine/2mxp) | |
5MZK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mzk by Molmil](/molmil-images/mine/5mzk) | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid | Descriptor: | 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Rowland, P. | Deposit date: | 2017-01-31 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis. J. Med. Chem., 60, 2017
|
|
5MZC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mzc by Molmil](/molmil-images/mine/5mzc) | |
5MW6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mw6 by Molmil](/molmil-images/mine/5mw6) | Crystal structure of the BCL6 BTB-domain with compound 1 | Descriptor: | 5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine, B-cell lymphoma 6 protein | Authors: | Davies, D.R, Kessler, D. | Deposit date: | 2017-01-18 | Release date: | 2017-10-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6. Cell Rep, 20, 2017
|
|
5MWD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mwd by Molmil](/molmil-images/mine/5mwd) | Crystal structure of the BCL6 BTB-domain with compound 2 | Descriptor: | 5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one, B-cell lymphoma 6 protein | Authors: | Bader, G, Flotzinger, G, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2017-01-18 | Release date: | 2017-10-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6. Cell Rep, 20, 2017
|
|
5MZI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mzi by Molmil](/molmil-images/mine/5mzi) | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | Descriptor: | 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Rowland, P. | Deposit date: | 2017-01-31 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis. J. Med. Chem., 60, 2017
|
|
5MEV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mev by Molmil](/molmil-images/mine/5mev) | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21 | Descriptor: | (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone, Fab Heavy Chain, Fab Light Chain, ... | Authors: | Hargreaves, D. | Deposit date: | 2016-11-16 | Release date: | 2017-01-18 | Last modified: | 2017-03-08 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors Acs Med.Chem.Lett., 8, 2017
|
|
7A1A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a1a by Molmil](/molmil-images/mine/7a1a) | |
7A19
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a19 by Molmil](/molmil-images/mine/7a19) | |
4RZW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rzw by Molmil](/molmil-images/mine/4rzw) | Crystal structure of BRAF (R509H) kinase domain bound to AZ628 | Descriptor: | 3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide, Serine/threonine-protein kinase B-raf | Authors: | Wu, Y, Gavathiotis, E. | Deposit date: | 2014-12-24 | Release date: | 2016-08-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.493 Å) | Cite: | An integrated model of RAF inhibitor action predicts
inhibitor activity against oncogenic BRAF signaling Cancer Cell, 30, 2016
|
|
4RZV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rzv by Molmil](/molmil-images/mine/4rzv) | Crystal structure of the BRAF (R509H) kinase domain monomer bound to Vemurafenib | Descriptor: | N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide, Serine/threonine-protein kinase B-raf | Authors: | Wu, Y, Gavathiotis, E. | Deposit date: | 2014-12-24 | Release date: | 2016-08-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.994 Å) | Cite: | An integrated model of RAF inhibitor action predicts
inhibitor activity against oncogenic BRAF signaling Cancer Cell, 30, 2016
|
|
8DEA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dea by Molmil](/molmil-images/mine/8dea) | |
8DG6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dg6 by Molmil](/molmil-images/mine/8dg6) | |
8D95
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d95 by Molmil](/molmil-images/mine/8d95) | |
6FS1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fs1 by Molmil](/molmil-images/mine/6fs1) | MCL1 in complex with an indole acid ligand | Descriptor: | 1,2-ETHANEDIOL, 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Kasmirski, S, Hargreaves, D. | Deposit date: | 2018-02-18 | Release date: | 2018-12-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia. Nat Commun, 9, 2018
|
|
6FS2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fs2 by Molmil](/molmil-images/mine/6fs2) | MCL1 in complex with indole acid ligand | Descriptor: | 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Hargreaves, D. | Deposit date: | 2018-02-18 | Release date: | 2018-12-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia. Nat Commun, 9, 2018
|
|
6FS0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fs0 by Molmil](/molmil-images/mine/6fs0) | |
7BV4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bv4 by Molmil](/molmil-images/mine/7bv4) | Crystal structure of STX17 LIR region in complex with GABARAP | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Gamma-aminobutyric acid receptor-associated protein, ... | Authors: | Li, Y, Pan, L.F. | Deposit date: | 2020-04-09 | Release date: | 2020-09-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Decoding three distinct states of the Syntaxin17 SNARE motif in mediating autophagosome-lysosome fusion. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
5BWA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5bwa by Molmil](/molmil-images/mine/5bwa) | Crystal structure of ODC-PLP-AZ1 ternary complex | Descriptor: | Ornithine decarboxylase, Ornithine decarboxylase antizyme 1, PYRIDOXAL-5'-PHOSPHATE | Authors: | Wu, D.H. | Deposit date: | 2015-06-07 | Release date: | 2015-12-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis of Ornithine Decarboxylase inactivation and accelerated degradation by polyamine sensor Antizyme1 Sci Rep, 5, 2015
|
|
7BV6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bv6 by Molmil](/molmil-images/mine/7bv6) | Crystal structure of the autophagic STX17/SNAP29/VAMP8 SNARE complex | Descriptor: | Synaptosomal-associated protein 29, Syntaxin-17, Vesicle-associated membrane protein 8 | Authors: | Li, Y, Pan, L.F. | Deposit date: | 2020-04-09 | Release date: | 2020-09-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Decoding three distinct states of the Syntaxin17 SNARE motif in mediating autophagosome-lysosome fusion. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
5ECE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ece by Molmil](/molmil-images/mine/5ece) | Tankyrase 1 with Phthalazinone 1 | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, ACETATE ION, ... | Authors: | Kazmirski, S.L, Johannes, J, Read, J.A, Howard, T, Larsen, N.A, Ferguson, A.D. | Deposit date: | 2015-10-20 | Release date: | 2015-11-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering. Bioorg.Med.Chem.Lett., 25, 2015
|
|
5EBT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ebt by Molmil](/molmil-images/mine/5ebt) | Tankyrase 1 with Phthalazinone 2 | Descriptor: | (R,R)-2,3-BUTANEDIOL, 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one, Tankyrase-1, ... | Authors: | Kazmirski, S.L, Johannes, J. | Deposit date: | 2015-10-19 | Release date: | 2016-03-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering. Bioorg.Med.Chem.Lett., 25, 2015
|
|
6O50
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o50 by Molmil](/molmil-images/mine/6o50) | Binary complex of native hAChE with BW284c51 | Descriptor: | 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM, Acetylcholinesterase, GLYCEROL, ... | Authors: | Gerlits, O, Kovalevsky, A, Radic, Z. | Deposit date: | 2019-03-01 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.352 Å) | Cite: | A new crystal form of human acetylcholinesterase for exploratory room-temperature crystallography studies. Chem.Biol.Interact., 309, 2019
|
|