6US4
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![BU of 6us4 by Molmil](/molmil-images/mine/6us4) | MTH1 in complex with compound 32 | Descriptor: | 5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase | Authors: | Newby, Z.E.R, Lansdon, E.B. | Deposit date: | 2019-10-24 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.95032907 Å) | Cite: | Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation. Acs Med.Chem.Lett., 11, 2020
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6PL4
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![BU of 6pl4 by Molmil](/molmil-images/mine/6pl4) | TRK-A IN COMPLEX WITH LIGAND 1 | Descriptor: | High affinity nerve growth factor receptor, N-{[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl}-N'-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)urea | Authors: | Subramanian, G, Brown, D.G. | Deposit date: | 2019-06-30 | Release date: | 2020-07-01 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | In Pursuit of an Allosteric Human Tropomyosin Kinase A (hTrkA) Inhibitor for Chronic Pain Acs Med.Chem.Lett., 2021
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6J67
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![BU of 6j67 by Molmil](/molmil-images/mine/6j67) | Crystal structure of the compound 34 in a complex with TRF2 | Descriptor: | 3FB-PHE-B8R-LEU-5XU-PRO, Telomeric repeat-binding factor 2 | Authors: | Chen, Y, Yang, Y, Lei, M. | Deposit date: | 2019-01-14 | Release date: | 2019-02-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Cyclic Peptidic Mimetics of Apollo Peptides Targeting Telomeric Repeat Binding Factor 2 (TRF2) and Apollo Interaction. ACS Med Chem Lett, 9, 2018
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6UVJ
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6V7F
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![BU of 6v7f by Molmil](/molmil-images/mine/6v7f) | Human Arginase1 Complexed with Bicyclic Inhibitor Compound 13 | Descriptor: | Arginase-1, MANGANESE (II) ION, {3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-) | Authors: | Palte, R.L, Lesburg, C.A. | Deposit date: | 2019-12-08 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy. Acs Med.Chem.Lett., 11, 2020
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6P8X
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6Y6S
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![BU of 6y6s by Molmil](/molmil-images/mine/6y6s) | Mouse Galactocerebrosidase complexed with galacto-noeurostegine GNS at pH 6.8 | Descriptor: | (1~{R},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1,2,3-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Deane, J.E, McLoughlin, J. | Deposit date: | 2020-02-27 | Release date: | 2021-01-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Bicyclic Form of galacto -Noeurostegine Is a Potent Inhibitor of beta-Galactocerebrosidase. Acs Med.Chem.Lett., 12, 2021
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6UXY
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![BU of 6uxy by Molmil](/molmil-images/mine/6uxy) | PRMT5:MEP50 Complexed with Allosteric Inhibitor Compound 8 | Descriptor: | (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-phenyl-3,5-dihydro-4H-imidazol-4-one, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Palte, R.L, Schneider, S.E. | Deposit date: | 2019-11-08 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Allosteric Modulation of Protein Arginine Methyltransferase 5 (PRMT5). Acs Med.Chem.Lett., 11, 2020
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6PDJ
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![BU of 6pdj by Molmil](/molmil-images/mine/6pdj) | Tyrosine-protein kinase LCK bound to Compound 11 | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide, NICKEL (II) ION, ... | Authors: | Critton, D.A. | Deposit date: | 2019-06-19 | Release date: | 2019-10-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Discovery of Pyridazinone and Pyrazolo[1,5-a]pyridine Inhibitors of C-Terminal Src Kinase. Acs Med.Chem.Lett., 10, 2019
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6PEG
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![BU of 6peg by Molmil](/molmil-images/mine/6peg) | MIF with a allosteric inhibitor | Descriptor: | 4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid, ACETATE ION, GLYCEROL, ... | Authors: | Asojo, O.A. | Deposit date: | 2019-06-20 | Release date: | 2019-11-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibition of Macrophage Migration Inhibitory Factor by a Chimera of Two Allosteric Binders. Acs Med.Chem.Lett., 11, 2020
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5UT2
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![BU of 5ut2 by Molmil](/molmil-images/mine/5ut2) | JAK2 JH2 in complex with PRT062607 | Descriptor: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide, ACETATE ION, GLYCEROL, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett, 8, 2017
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5USZ
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![BU of 5usz by Molmil](/molmil-images/mine/5usz) | JAK2 JH2 in complex with JNJ-7706621 | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.103 Å) | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett, 8, 2017
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5UT4
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![BU of 5ut4 by Molmil](/molmil-images/mine/5ut4) | JAK2 JH2 in complex with NVP-BSK805 | Descriptor: | 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules. ACS Med Chem Lett, 8, 2017
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6JMF
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6UWX
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6YD7
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6YD4
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6V52
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![BU of 6v52 by Molmil](/molmil-images/mine/6v52) | IDO1 IN COMPLEX WITH COMPOUND 1 | Descriptor: | 3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A, Koenig, K.V, Augustin, M.A. | Deposit date: | 2019-12-03 | Release date: | 2020-04-08 | Last modified: | 2020-04-29 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Strategic Incorporation of Polarity in Heme-Displacing Inhibitors of Indoleamine-2,3-dioxygenase-1 (IDO1). Acs Med.Chem.Lett., 11, 2020
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6HMX
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6UVM
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![BU of 6uvm by Molmil](/molmil-images/mine/6uvm) | Cocrystal of BRD4(D1) with a methyl carbamate thiazepane inhibitor | Descriptor: | 1,2-ETHANEDIOL, 1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one, Bromodomain-containing protein 4 | Authors: | Johnson, J.A, Pomerantz, W.C.K. | Deposit date: | 2019-11-03 | Release date: | 2020-01-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains. Acs Med.Chem.Lett., 10, 2019
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6HC9
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![BU of 6hc9 by Molmil](/molmil-images/mine/6hc9) | STRUCTURE OF GLUA2 LIGAND-BINDING DOMAIN (S1S2J-L504Y-N775S) IN COMPLEX WITH GLUTAMATE AND TDPAM02 AT 2.4 A RESOLUTION. | Descriptor: | 6,6'-(ETHANE-1,2-DIYL)BIS(4-CYCLOPROPYL-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE 1,1-DIOXIDE), CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Laulumaa, S, Hansen, K.V, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2018-08-14 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structures of Potent Dimeric Positive Allosteric Modulators at the Ligand-Binding Domain of the GluA2 Receptor. Acs Med.Chem.Lett., 10, 2019
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6UXX
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![BU of 6uxx by Molmil](/molmil-images/mine/6uxx) | PRMT5:MEP50 Complexed with Allosteric Inhibitor Compound 1a | Descriptor: | (5R)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]-3,5-dihydro-4H-imidazol-4-one, Methylosome protein 50, Protein arginine N-methyltransferase 5 | Authors: | Palte, R.L, Schneider, S.E. | Deposit date: | 2019-11-08 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Allosteric Modulation of Protein Arginine Methyltransferase 5 (PRMT5). Acs Med.Chem.Lett., 11, 2020
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6VEI
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![BU of 6vei by Molmil](/molmil-images/mine/6vei) | Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol, 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, ACETATE ION, ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-01-02 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma. Acs Med.Chem.Lett., 11, 2020
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6HI5
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![BU of 6hi5 by Molmil](/molmil-images/mine/6hi5) | The ATAD2 bromodomain in complex with compound 8 | Descriptor: | (2~{R})-2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION | Authors: | Sledz, P, Caflisch, A. | Deposit date: | 2018-08-29 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. Acs Med.Chem.Lett., 11, 2020
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5TCC
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![BU of 5tcc by Molmil](/molmil-images/mine/5tcc) | Complement Factor D inhibited with JH4 | Descriptor: | (2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide, Complement factor D | Authors: | Stuckey, J.A. | Deposit date: | 2016-09-14 | Release date: | 2016-10-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.37 Å) | Cite: | Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors. ACS Med Chem Lett, 7, 2016
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