7KBH
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6ELY
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![BU of 6ely by Molmil](/molmil-images/mine/6ely) | Crystal Structure of Mistletoe Lectin I (ML-I) from Viscum album in Complex with 4-N-Furfurylcytosine at 2.84 A Resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-N-Furfurylcytosine, ... | Authors: | Ahmad, M.S, Rasheed, S, Falke, S, Khaliq, B, Perbandt, M, Choudhary, M.I, Markiewicz, W.T, Barciszewski, J, Betzel, C. | Deposit date: | 2017-09-30 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Crystal Structure of Mistletoe Lectin I (ML-I) from Viscum album in Complex with 4-N-Furfurylcytosine at 2.85 angstrom Resolution. Med Chem, 14, 2018
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7KBG
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5BVN
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![BU of 5bvn by Molmil](/molmil-images/mine/5bvn) | Fragment-based discovery of potent and selective DDR1/2 inhibitors | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | Deposit date: | 2015-06-05 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5BVK
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![BU of 5bvk by Molmil](/molmil-images/mine/5bvk) | Fragment-based discovery of potent and selective DDR1/2 inhibitors | Descriptor: | 1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea, Epithelial discoidin domain-containing receptor 1, IODIDE ION | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | Deposit date: | 2015-06-05 | Release date: | 2015-08-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5BVO
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![BU of 5bvo by Molmil](/molmil-images/mine/5bvo) | Fragment-based discovery of potent and selective DDR1/2 inhibitors | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | Deposit date: | 2015-06-05 | Release date: | 2015-08-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5BVW
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![BU of 5bvw by Molmil](/molmil-images/mine/5bvw) | Fragment-based discovery of potent and selective DDR1/2 inhibitors | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | Deposit date: | 2015-06-05 | Release date: | 2015-08-05 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett., 6, 2015
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8G34
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![BU of 8g34 by Molmil](/molmil-images/mine/8g34) | Time-resolved cryo-EM study of the 70S recycling by the HflX:1st intermediate | Descriptor: | 16S, 23S, 30S ribosomal protein S10, ... | Authors: | Bhattacharjee, S, Brown, P.Z, Frank, J. | Deposit date: | 2023-02-06 | Release date: | 2023-12-06 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Time resolution in cryo-EM using a PDMS-based microfluidic chip assembly and its application to the study of HflX-mediated ribosome recycling. Cell, 187, 2024
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8G38
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![BU of 8g38 by Molmil](/molmil-images/mine/8g38) | Time-resolved cryo-EM study of the 70S recycling by the HflX:3rd Intermediate | Descriptor: | 16S, 23S, 30S ribosomal protein S10, ... | Authors: | Bhattacharjee, S, Brown, P.Z, Frank, J. | Deposit date: | 2023-02-07 | Release date: | 2023-12-06 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Time resolution in cryo-EM using a PDMS-based microfluidic chip assembly and its application to the study of HflX-mediated ribosome recycling. Cell, 187, 2024
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8G31
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![BU of 8g31 by Molmil](/molmil-images/mine/8g31) | Time-resolved cryo-EM study of the 70S recycling by the HflX:2nd Intermediate | Descriptor: | 16S, 23S, 30S ribosomal protein S10, ... | Authors: | Bhattacharjee, S, Brown, P.Z, Frank, J. | Deposit date: | 2023-02-06 | Release date: | 2023-12-06 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Time resolution in cryo-EM using a PDMS-based microfluidic chip assembly and its application to the study of HflX-mediated ribosome recycling. Cell, 187, 2024
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6TE1
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![BU of 6te1 by Molmil](/molmil-images/mine/6te1) | Structure of the KDM1A/CoREST complex with the inhibitor 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol | Descriptor: | 5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Pasqualato, S, Cecatiello, V. | Deposit date: | 2019-11-11 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | Discovery of Reversible Inhibitors of KDM1A Efficacious in Acute Myeloid Leukemia Models. Acs Med.Chem.Lett., 11, 2020
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6CYC
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![BU of 6cyc by Molmil](/molmil-images/mine/6cyc) | PDE2 in complex with compound 5 | Descriptor: | 1,2-ETHANEDIOL, 3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, MAGNESIUM ION, ... | Authors: | Lu, J. | Deposit date: | 2018-04-05 | Release date: | 2018-09-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor. ACS Med Chem Lett, 9, 2018
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6CYD
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![BU of 6cyd by Molmil](/molmil-images/mine/6cyd) | PDE2 in complex with compound 7 | Descriptor: | 1,2-ETHANEDIOL, 3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, MAGNESIUM ION, ... | Authors: | Lu, J. | Deposit date: | 2018-04-05 | Release date: | 2018-09-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor. ACS Med Chem Lett, 9, 2018
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6CYB
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![BU of 6cyb by Molmil](/molmil-images/mine/6cyb) | PDE2 in complex with compound 7 | Descriptor: | 1,2-ETHANEDIOL, 3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, MAGNESIUM ION, ... | Authors: | Lu, J. | Deposit date: | 2018-04-05 | Release date: | 2018-09-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor. ACS Med Chem Lett, 9, 2018
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6MNY
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8HMV
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![BU of 8hmv by Molmil](/molmil-images/mine/8hmv) | Structure of GPR21-Gs complex | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | Authors: | Wong, T.S, Gao, W. | Deposit date: | 2022-12-05 | Release date: | 2023-03-01 | Method: | ELECTRON MICROSCOPY (2.91 Å) | Cite: | Cryo-EM structure of orphan G protein-coupled receptor GPR21. MedComm (2020), 4, 2023
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5USY
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![BU of 5usy by Molmil](/molmil-images/mine/5usy) | JAK2 JH1 in complex with JNJ-7706621 | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, GLYCEROL, SULFATE ION, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett, 8, 2017
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6MNH
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![BU of 6mnh by Molmil](/molmil-images/mine/6mnh) | ULK1 Unc-51 like autophagy activating kinase in complex with inhibitor BTC | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide, ... | Authors: | Hendle, J, Sauder, J.M, Hickey, M.J, Rauch, C.T, Maletic, M, Schwinn, K.D. | Deposit date: | 2018-10-01 | Release date: | 2019-03-27 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Idea2Data: Toward a New Paradigm for Drug Discovery. Acs Med.Chem.Lett., 10, 2019
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5DRT
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![BU of 5drt by Molmil](/molmil-images/mine/5drt) | Crystal structure of Dot1L in complex with inhibitor CPD2 [2-(2-(5-((2-chlorophenoxy)methyl)-1H-tetrazol-1-yl)acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide] | Descriptor: | 2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | Deposit date: | 2015-09-16 | Release date: | 2016-06-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach. Acs Med.Chem.Lett., 7, 2016
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5DSX
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![BU of 5dsx by Molmil](/molmil-images/mine/5dsx) | Crystal structure of Dot1L in complex with inhibitor CPD10 [6'-chloro-1,4-dimethyl-5'-(2-methyl-6-((4-(methylamino)pyrimidin-2-yl)amino)-1H-indol-1-yl)-[3,3'-bipyridin]-2(1H)-one] | Descriptor: | 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | Deposit date: | 2015-09-17 | Release date: | 2016-06-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach. Acs Med.Chem.Lett., 7, 2016
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4WLA
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4Y5Q
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6AUD
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![BU of 6aud by Molmil](/molmil-images/mine/6aud) | PI3K-gamma K802T in complex with Cpd 8 10-((1-(tert-butyl)piperidin-4-yl)sulfinyl)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine | Descriptor: | 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Murray, J.M, Ultsch, M. | Deposit date: | 2017-08-31 | Release date: | 2017-11-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.015 Å) | Cite: | Design of Selective Benzoxazepin PI3K delta Inhibitors Through Control of Dihedral Angles. ACS Med Chem Lett, 8, 2017
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6OOO
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![BU of 6ooo by Molmil](/molmil-images/mine/6ooo) | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-IV-226. | Descriptor: | (3S,5R)-5-amino-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | Deposit date: | 2019-04-23 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Optimization of Small Molecules That Sensitize HIV-1 Infected Cells to Antibody-Dependent Cellular Cytotoxicity. Acs Med.Chem.Lett., 11, 2020
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7OF5
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![BU of 7of5 by Molmil](/molmil-images/mine/7of5) | Structure of a human mitochondrial ribosome large subunit assembly intermediate in complex with MTERF4-NSUN4 and GTPBP5 (dataset2). | Descriptor: | 16S ribosomal RNA, 39S ribosomal protein L10, mitochondrial, ... | Authors: | Hillen, H.S, Lavdovskaia, E, Nadler, F, Hanitsch, E, Linden, A, Bohnsack, K.E, Urlaub, H, Richter-Dennerlein, R. | Deposit date: | 2021-05-04 | Release date: | 2021-06-09 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis of GTPase-mediated mitochondrial ribosome biogenesis and recycling. Nat Commun, 12, 2021
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