6WKZ
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![BU of 6wkz by Molmil](/molmil-images/mine/6wkz) | Cocomplex structure of Deoxyhypusine synthase with inhibitor 6-[(1R)-2-AMINO-1-PHENYLETHYL]-3-(PYRIDIN-3-YL)-4H,5H,6H,7H-THIENO[2,3-C]PYRIDIN-7-ONE | Descriptor: | 6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one, Deoxyhypusine synthase | Authors: | Klein, M.G, Ambrus-Aikelin, G. | Deposit date: | 2020-04-17 | Release date: | 2020-08-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | New Series of Potent Allosteric Inhibitors of Deoxyhypusine Synthase. Acs Med.Chem.Lett., 11, 2020
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6PU7
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![BU of 6pu7 by Molmil](/molmil-images/mine/6pu7) | Human IDO1 in complex with compound 17 (N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide) | Descriptor: | Indoleamine 2,3-dioxygenase 1, N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lesburg, C.A. | Deposit date: | 2019-07-17 | Release date: | 2019-12-04 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Discovery of Amino-cyclobutarene-derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors for Cancer Immunotherapy. Acs Med.Chem.Lett., 10, 2019
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6WOK
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![BU of 6wok by Molmil](/molmil-images/mine/6wok) | Crystal structure of estrogen receptor alpha in complex with receptor degrader 6 | Descriptor: | (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, Estrogen receptor | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Wang, X, Labadie, S. | Deposit date: | 2020-04-24 | Release date: | 2020-07-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.309 Å) | Cite: | Discovery of GNE-149 as a Full Antagonist and Efficient Degrader of Estrogen Receptor alpha for ER+ Breast Cancer. Acs Med.Chem.Lett., 11, 2020
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4GZ8
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![BU of 4gz8 by Molmil](/molmil-images/mine/4gz8) | Mouse Semaphorin 3A, domains Sema-PSI-IG | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | Authors: | Janssen, B.J.C, Malinauskas, T, Siebold, C, Jones, E.Y. | Deposit date: | 2012-09-06 | Release date: | 2012-10-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Neuropilins lock secreted semaphorins onto plexins in a ternary signaling complex. Nat.Struct.Mol.Biol., 19, 2012
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4JKT
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![BU of 4jkt by Molmil](/molmil-images/mine/4jkt) | Crystal structure of mouse Glutaminase C, BPTES-bound form | Descriptor: | Glutaminase kidney isoform, mitochondrial, N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide) | Authors: | Fornezari, C, Ferreira, A.P.S, Dias, S.M.G, Ambrosio, A.L.B. | Deposit date: | 2013-03-11 | Release date: | 2013-08-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Active Glutaminase C Self-assembles into a Supratetrameric Oligomer That Can Be Disrupted by an Allosteric Inhibitor. J.Biol.Chem., 288, 2013
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6WFN
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![BU of 6wfn by Molmil](/molmil-images/mine/6wfn) | Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4a) identified using DNA encoded library technology | Descriptor: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, ACETYL COENZYME *A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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7R5F
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![BU of 7r5f by Molmil](/molmil-images/mine/7r5f) | Crystal structure of YTHDF2 with compound YLI_DF_012 | Descriptor: | 5-azanyl-6-methyl-1~{H}-pyrimidine-2,4-dione, CHLORIDE ION, SULFATE ION, ... | Authors: | Nai, F, Li, Y, Caflisch, A. | Deposit date: | 2022-02-10 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett., 13, 2022
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6WF3
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![BU of 6wf3 by Molmil](/molmil-images/mine/6wf3) | Crystal structure of human Naa50 in complex with a cofactor derived inhibitor (compound 1) | Descriptor: | ACE-MET-LEU-GLY-PRO-NH2, COENZYME A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.291 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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7R5L
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![BU of 7r5l by Molmil](/molmil-images/mine/7r5l) | Crystal structure of YTHDF2 with compound YLI_DC1_015 | Descriptor: | 3,6-dimethyl-2~{H}-1,2,4-triazin-5-one, SULFATE ION, YTH domain-containing family protein 2 | Authors: | Nachawati, R, Nai, F, Li, Y, Caflisch, A. | Deposit date: | 2022-02-10 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett., 13, 2022
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7R5W
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![BU of 7r5w by Molmil](/molmil-images/mine/7r5w) | Crystal structure of YTHDF2 with compound YLI_DF_029 | Descriptor: | 6-cyclopropyl-1H-pyrimidine-2,4-dione, CHLORIDE ION, GLYCEROL, ... | Authors: | Nai, F, Li, Y, Caflisch, A. | Deposit date: | 2022-02-11 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett., 13, 2022
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6Q4R
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![BU of 6q4r by Molmil](/molmil-images/mine/6q4r) | High-resolution crystal structure of ERAP1 with bound phosphinic transition-state analogue inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Giastas, P, Neu, M, Rowland, P, Stratikos, E. | Deposit date: | 2018-12-06 | Release date: | 2019-04-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | High-Resolution Crystal Structure of Endoplasmic Reticulum Aminopeptidase 1 with Bound Phosphinic Transition-State Analogue Inhibitor. Acs Med.Chem.Lett., 10, 2019
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6W2J
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![BU of 6w2j by Molmil](/molmil-images/mine/6w2j) | CPS1 bound to allosteric inhibitor H3B-374 | Descriptor: | (2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone, 1,2-ETHANEDIOL, Carbamoyl-phosphate synthase [ammonia], ... | Authors: | Larsen, N.A, Nguyen, T.V. | Deposit date: | 2020-03-05 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Discovery of 2,6-Dimethylpiperazines as Allosteric Inhibitors of CPS1. Acs Med.Chem.Lett., 11, 2020
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4JD8
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![BU of 4jd8 by Molmil](/molmil-images/mine/4jd8) | Racemic-[Ru(phen)2(dppz)]2+] bound to synthetic DNA at high resolution | Descriptor: | DNA (5'-D(*AP*TP*GP*CP*AP*T)-3'), Delta-Ru(phen)2(dppz) complex, Lambda-Ru(phen)2(dppz) complex, ... | Authors: | Cook, D.S, Hall, J.P, Cardin, C.J. | Deposit date: | 2013-02-24 | Release date: | 2013-04-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | X-ray Crystal Structure of rac-[Ru(phen)2dppz](2+) with d(ATGCAT)2 Shows Enantiomer Orientations and Water Ordering. J.Am.Chem.Soc., 135, 2013
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7RSZ
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![BU of 7rsz by Molmil](/molmil-images/mine/7rsz) | HIV-1 gp120 complex with CJF-II-204 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 gp120 Clade C1086, N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3R)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide, ... | Authors: | Liang, S, Hendrickson, W.A. | Deposit date: | 2021-08-12 | Release date: | 2022-06-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Identification of gp120 Residue His105 as a Novel Target for HIV-1 Neutralization by Small-Molecule CD4-Mimics. Acs Med.Chem.Lett., 12, 2021
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7RSX
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![BU of 7rsx by Molmil](/molmil-images/mine/7rsx) | HIV-1 gp120 complex with CJF-III-049-S | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ENVELOPE GLYCOPROTEIN GP120, N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide | Authors: | Liang, S, Hendrickson, W.A. | Deposit date: | 2021-08-12 | Release date: | 2022-06-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Identification of gp120 Residue His105 as a Novel Target for HIV-1 Neutralization by Small-Molecule CD4-Mimics. Acs Med.Chem.Lett., 12, 2021
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7RKE
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![BU of 7rke by Molmil](/molmil-images/mine/7rke) | Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4-(((2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino)methyl)phenol and GRIP Peptide | Descriptor: | 4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Joiner, C, Sammeta, V.K.R, Norris, J.D, McDonnell, D.P, Willson, T.M, Fanning, S.W. | Deposit date: | 2021-07-22 | Release date: | 2022-06-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | A New Chemotype of Chemically Tractable Nonsteroidal Estrogens Based on a Thieno[2,3- d ]pyrimidine Core. Acs Med.Chem.Lett., 13, 2022
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6WPE
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![BU of 6wpe by Molmil](/molmil-images/mine/6wpe) | HUMAN IDO1 IN COMPLEX WITH COMPOUND 4 | Descriptor: | 4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A, Lammens, A. | Deposit date: | 2020-04-27 | Release date: | 2021-03-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Carbamate and N -Pyrimidine Mitigate Amide Hydrolysis: Structure-Based Drug Design of Tetrahydroquinoline IDO1 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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7QZT
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![BU of 7qzt by Molmil](/molmil-images/mine/7qzt) | BAZ2A bromodomain in complex with isoquinoline derivative fragment 9 | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, ~{N}-[(3~{S})-pyrrolidin-3-yl]isoquinoline-5-sulfonamide | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-31 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.183 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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4JZ5
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![BU of 4jz5 by Molmil](/molmil-images/mine/4jz5) | |
6VWC
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![BU of 6vwc by Molmil](/molmil-images/mine/6vwc) | Crystal structure of Bcl-xL in complex with tetrahydroisoquinoline-pyridine based inhibitors | Descriptor: | 6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid, Bcl-2-like protein 1 | Authors: | Judge, R.A, Judd, A.S. | Deposit date: | 2020-02-19 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.604 Å) | Cite: | Discovery of A-1331852, a First-in-Class, Potent, and Orally-Bioavailable BCL-X L Inhibitor. Acs Med.Chem.Lett., 11, 2020
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6VNZ
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![BU of 6vnz by Molmil](/molmil-images/mine/6vnz) | |
6XE4
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![BU of 6xe4 by Molmil](/molmil-images/mine/6xe4) | BTK Fluorocyclopropyl amide inhibitor, Compound 25 | Descriptor: | (1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | Authors: | Kiefer, J.R, Crawford, J.J, Lee, W, Eigenbrot, C, Yu, C. | Deposit date: | 2020-06-11 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Stereochemical Differences in Fluorocyclopropyl Amides Enable Tuning of Btk Inhibition and Off-Target Activity. Acs Med.Chem.Lett., 11, 2020
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4JTQ
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4K5Y
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![BU of 4k5y by Molmil](/molmil-images/mine/4k5y) | Crystal structure of human corticotropin-releasing factor receptor 1 (CRF1R) in complex with the antagonist CP-376395 | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine, ... | Authors: | Hollenstein, K, Kean, J, Bortolato, A, Cheng, R.K.Y, Dore, A.S, Jazayeri, A, Cooke, R.M, Weir, M, Marshall, F.H. | Deposit date: | 2013-04-15 | Release date: | 2013-07-17 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.977 Å) | Cite: | Structure of class B GPCR corticotropin-releasing factor receptor 1. Nature, 499, 2013
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4KKU
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![BU of 4kku by Molmil](/molmil-images/mine/4kku) | Structure of BesA (Selenomethinone derivative - P212121) | Descriptor: | Membrane fusion protein | Authors: | Greene, N.P, Hinchliffe, P, Crow, A, Ababou, A, Hughes, C, Koronakis, V. | Deposit date: | 2013-05-06 | Release date: | 2013-07-10 | Last modified: | 2013-09-25 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure of an atypical periplasmic adaptor from a multidrug efflux pump of the spirochete Borrelia burgdorferi. Febs Lett., 587, 2013
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