5JVZ
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![BU of 5jvz by Molmil](/molmil-images/mine/5jvz) | Crystal structure of flurbiprofen bound to S121P murine COX-2 mutant | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Malkowski, M.G, Orlando, B.J. | Deposit date: | 2016-05-11 | Release date: | 2016-10-26 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Fatty Acid Binding to the Allosteric Subunit of Cyclooxygenase-2 Relieves a Tonic Inhibition of the Catalytic Subunit. J.Biol.Chem., 291, 2016
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7Q7V
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![BU of 7q7v by Molmil](/molmil-images/mine/7q7v) | Crystal structure of human BCL6 BTB domain in complex with compound 12a | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[(2R)-2-cyclopropyl-7-methyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein, ... | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2021-11-09 | Release date: | 2022-06-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors. J.Med.Chem., 65, 2022
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7Q7U
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![BU of 7q7u by Molmil](/molmil-images/mine/7q7u) | Crystal structure of human BCL6 BTB domain in complex with compound 9a | Descriptor: | 2-chloranyl-4-[[(2S)-2,7-dimethyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein | Authors: | Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2021-11-09 | Release date: | 2022-06-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors. J.Med.Chem., 65, 2022
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7Q7R
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![BU of 7q7r by Molmil](/molmil-images/mine/7q7r) | Crystal structure of human BCL6 BTB domain in complex with compound 1 | Descriptor: | 2-chloranyl-4-[[(2S)-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-6-oxidanylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein, CHLORIDE ION | Authors: | Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2021-11-09 | Release date: | 2022-06-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors. J.Med.Chem., 65, 2022
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8D0K
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![BU of 8d0k by Molmil](/molmil-images/mine/8d0k) | Human CST-DNA polymerase alpha/primase preinitiation complex bound to 4xTEL-foldback template - PRIM2C advanced PIC | Descriptor: | CST complex subunit CTC1, CST complex subunit STN1, CST complex subunit TEN1, ... | Authors: | He, Q, Lin, X, Chavez, B.L, Agrawal, S, Lusk, B.L, Lim, C. | Deposit date: | 2022-05-26 | Release date: | 2022-06-22 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (4.27 Å) | Cite: | Structures of the human CST-Pol alpha-primase complex bound to telomere templates. Nature, 608, 2022
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6UUO
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![BU of 6uuo by Molmil](/molmil-images/mine/6uuo) | Crystal structure of BRAF kinase domain bound to the PROTAC P4B | Descriptor: | N-(3-{5-[(1-acetylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide, Serine/threonine-protein kinase B-raf | Authors: | Maisonneuve, P, Posternak, G, Kurinov, I, Sicheri, F. | Deposit date: | 2019-10-30 | Release date: | 2020-06-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.288 Å) | Cite: | Functional characterization of a PROTAC directed against BRAF mutant V600E. Nat.Chem.Biol., 16, 2020
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6MEZ
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![BU of 6mez by Molmil](/molmil-images/mine/6mez) | X-ray structure of the Fenna-Matthews-Olsen antenna complex from Prosthecochloris aestuarii | Descriptor: | BACTERIOCHLOROPHYLL A, Bacteriochlorophyll a protein, SULFATE ION | Authors: | Selvaraj, B, Lu, X, Cuneo, M.J, Myles, D.A.A. | Deposit date: | 2018-09-07 | Release date: | 2019-03-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Neutron and X-ray analysis of the Fenna-Matthews-Olson photosynthetic antenna complex from Prosthecochloris aestuarii. Acta Crystallogr F Struct Biol Commun, 75, 2019
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6PU8
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![BU of 6pu8 by Molmil](/molmil-images/mine/6pu8) | Room temperature X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate of keto-darunavir | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate, HIV-1 protease | Authors: | Kovalevsky, A, Das, A. | Deposit date: | 2019-07-17 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design. Acs Omega, 5, 2020
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8D6C
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![BU of 8d6c by Molmil](/molmil-images/mine/8d6c) | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 28 | Descriptor: | (1P)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | Deposit date: | 2022-06-06 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306. J.Med.Chem., 65, 2022
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8VFY
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![BU of 8vfy by Molmil](/molmil-images/mine/8vfy) | |
7B3P
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![BU of 7b3p by Molmil](/molmil-images/mine/7b3p) | Notum complex with ARUK3003775 | Descriptor: | 1,2-ETHANEDIOL, 6-((4-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one, DIMETHYL SULFOXIDE, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2020-12-01 | Release date: | 2021-12-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
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7B3X
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![BU of 7b3x by Molmil](/molmil-images/mine/7b3x) | Notum complex with ARUK3003748 | Descriptor: | 6-(m-tolylthio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | Authors: | Fish, P, Jones, E.Y. | Deposit date: | 2020-12-01 | Release date: | 2021-12-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
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1G9D
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5JE6
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![BU of 5je6 by Molmil](/molmil-images/mine/5je6) | Crystal structure of Burkholderia glumae ToxA | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Methyl transferase | Authors: | Fenwick, M.K, Philmus, B, Begley, T.P, Ealick, S.E. | Deposit date: | 2016-04-17 | Release date: | 2016-05-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.571 Å) | Cite: | Burkholderia glumae ToxA Is a Dual-Specificity Methyltransferase That Catalyzes the Last Two Steps of Toxoflavin Biosynthesis. Biochemistry, 55, 2016
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8QE0
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![BU of 8qe0 by Molmil](/molmil-images/mine/8qe0) | Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 12 | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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8QE2
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![BU of 8qe2 by Molmil](/molmil-images/mine/8qe2) | Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 21 | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.109 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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8QE3
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![BU of 8qe3 by Molmil](/molmil-images/mine/8qe3) | Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 31 | Descriptor: | 3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.089 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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8QE1
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![BU of 8qe1 by Molmil](/molmil-images/mine/8qe1) | Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 15 | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.095 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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8JCS
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6OV7
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![BU of 6ov7 by Molmil](/molmil-images/mine/6ov7) | CFTR Associated Ligand (CAL) PDZ domain bound to peptide kCAL01 | Descriptor: | Golgi-associated PDZ and coiled-coil motif-containing protein, kCAL01 peptide | Authors: | Gill, N.P, Madden, D.R. | Deposit date: | 2019-05-07 | Release date: | 2019-11-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Computational Analysis of Energy Landscapes Reveals Dynamic Features That Contribute to Binding of Inhibitors to CFTR-Associated Ligand. J.Phys.Chem.B, 123, 2019
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1G9C
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8QDF
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![BU of 8qdf by Molmil](/molmil-images/mine/8qdf) | Engineered LmrR with Met-89 replaced by para-boronophenylalanine | Descriptor: | Transcriptional regulator, PadR-like family | Authors: | Thunnissen, A.M.W.H, Rozeboom, H.J, Longwitz, L, Leveson-Gower, R.B, Roelfes, G. | Deposit date: | 2023-08-29 | Release date: | 2024-05-01 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Boron catalysis in a designer enzyme. Nature, 629, 2024
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6Q85
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![BU of 6q85 by Molmil](/molmil-images/mine/6q85) | Structure of Fucosylated D-antimicrobial peptide SB11 in complex with the Fucose-binding lectin PA-IIL at 1.990 Angstrom resolution | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, AMINO GROUP, CALCIUM ION, ... | Authors: | Baeriswyl, S, Stocker, A, Reymond, J.-L. | Deposit date: | 2018-12-14 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes. Acs Chem.Biol., 14, 2019
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6V92
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![BU of 6v92 by Molmil](/molmil-images/mine/6v92) | RSC-NCP | Descriptor: | Actin-like protein ARP9, Actin-related protein 7, Chromatin structure-remodeling complex protein RSC14, ... | Authors: | Patel, A.B, Moore, C.M, Greber, B.J, Nogales, E. | Deposit date: | 2019-12-13 | Release date: | 2020-01-15 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (20 Å) | Cite: | Architecture of the chromatin remodeler RSC and insights into its nucleosome engagement. Elife, 8, 2019
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1G9B
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![BU of 1g9b by Molmil](/molmil-images/mine/1g9b) | |