7ZV9
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7ZV8
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![BU of 7zv8 by Molmil](/molmil-images/mine/7zv8) | Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 58 | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, OCTANOIC ACID (CAPRYLIC ACID), ... | Authors: | Rahimova, R, Di Micco, S, Marquez, J.A. | Deposit date: | 2022-05-13 | Release date: | 2022-12-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.937 Å) | Cite: | Rational design of the zonulin inhibitor AT1001 derivatives as potential anti SARS-CoV-2. Eur.J.Med.Chem., 244, 2022
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7ZV7
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7ZV5
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7ZV3
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![BU of 7zv3 by Molmil](/molmil-images/mine/7zv3) | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0472 | Descriptor: | 4-(3-chloro-2-phenethylphenyl)-1H-1,2,3-triazole, GLYCEROL, Indoleamine 2,3-dioxygenase 1, ... | Authors: | Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V. | Deposit date: | 2022-05-13 | Release date: | 2022-07-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.551 Å) | Cite: | Structure-based optimization of type III indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors. J Enzyme Inhib Med Chem, 37, 2022
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7ZV2
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![BU of 7zv2 by Molmil](/molmil-images/mine/7zv2) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-13 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZUY
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![BU of 7zuy by Molmil](/molmil-images/mine/7zuy) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-13 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZUU
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![BU of 7zuu by Molmil](/molmil-images/mine/7zuu) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-13 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZUT
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![BU of 7zut by Molmil](/molmil-images/mine/7zut) | Penicillium expansum chimera loop1 | Descriptor: | Antifungal protein, CHLORIDE ION, SULFATE ION | Authors: | Gallego, F, Marina, A, Manzanares, P, Marcos, J.F, Giner Llorca, M. | Deposit date: | 2022-05-13 | Release date: | 2023-03-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Rationally designed antifungal protein chimeras reveal new insights into structure-activity relationship. Int.J.Biol.Macromol., 225, 2023
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7ZUS
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![BU of 7zus by Molmil](/molmil-images/mine/7zus) | Crystal structure of ternary complex of Pol theta polymerase domain | Descriptor: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3'), DNA (5'-D(P*TP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3'), ... | Authors: | Krajewski, W.W, Turnbull, A.P, Willis, S, Charles, M, Stockley, M, Heald, R.A. | Deposit date: | 2022-05-13 | Release date: | 2022-10-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta. J.Med.Chem., 65, 2022
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7ZUQ
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![BU of 7zuq by Molmil](/molmil-images/mine/7zuq) | HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-13 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZUP
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![BU of 7zup by Molmil](/molmil-images/mine/7zup) | Human PRMT5:MEP50 structure with Fragment (Example 18) and MTA Bound | Descriptor: | 3-ethylimidazo[4,5-b]pyridin-2-amine, 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, ... | Authors: | Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J. | Deposit date: | 2022-05-12 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7ZUO
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7ZUL
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![BU of 7zul by Molmil](/molmil-images/mine/7zul) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with 8Az lactone - Streptococcus pneumoniae R6 | Descriptor: | 6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide, CHLORIDE ION, Penicillin-binding protein 1b | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | Deposit date: | 2022-05-12 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.744 Å) | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol., 17, 2022
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7ZUK
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![BU of 7zuk by Molmil](/molmil-images/mine/7zuk) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with lactone 7Az - Streptococcus pneumoniae R6 | Descriptor: | 6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | Deposit date: | 2022-05-12 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol., 17, 2022
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7ZUJ
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![BU of 7zuj by Molmil](/molmil-images/mine/7zuj) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with lactone 6Az - Streptococcus pneumoniae R6 | Descriptor: | 6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | Deposit date: | 2022-05-12 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol., 17, 2022
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7ZUI
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![BU of 7zui by Molmil](/molmil-images/mine/7zui) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with lactone 5Az - Streptococcus pneumoniae R6 | Descriptor: | 6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | Deposit date: | 2022-05-12 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol., 17, 2022
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7ZUH
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![BU of 7zuh by Molmil](/molmil-images/mine/7zuh) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) Streptococcus pneumoniae R6 | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Penicillin-binding protein 1b | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | Deposit date: | 2022-05-12 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.467 Å) | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol., 17, 2022
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7ZUC
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![BU of 7zuc by Molmil](/molmil-images/mine/7zuc) | Human Major Histocompatibility Complex A2 allele presenting LLLGIGILV | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, LEU-LEU-LEU-GLY-ILE-GLY-ILE-LEU-VAL, ... | Authors: | Rizkallah, P.J, Wall, A, Sewell, A.K, Fuller, A. | Deposit date: | 2022-05-12 | Release date: | 2023-05-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Targeting of multiple tumor-associated antigens by individual T cell receptors during successful cancer immunotherapy. Cell, 186, 2023
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7ZU9
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7ZU8
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![BU of 7zu8 by Molmil](/molmil-images/mine/7zu8) | Crystal Structure of the zymogen form of the glutamic-class prolyl-endopeptidase neprosin at 2.05 A resolution in presence of the crystallophore Lu-Xo4. | Descriptor: | 12-oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Del Amo-Maestro, L, Eckhard, U, Rodriguez-Banqueri, A, Mendes, S.R, Guevara, T, Gomis-Ruth, F.X. | Deposit date: | 2022-05-11 | Release date: | 2022-08-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Molecular and in vivo studies of a glutamate-class prolyl-endopeptidase for coeliac disease therapy. Nat Commun, 13, 2022
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7ZU4
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7ZU2
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![BU of 7zu2 by Molmil](/molmil-images/mine/7zu2) | Crystal structure of mutant AR-LBD (Q799E) bound to dihydrotestosterone | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, IMIDAZOLE | Authors: | Alegre-Marti, A, Jimenez-Panizo, A, Estebanez-Perpina, E, Fuentes-Prior, P. | Deposit date: | 2022-05-11 | Release date: | 2023-03-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | A hotspot for posttranslational modifications on the androgen receptor dimer interface drives pathology and anti-androgen resistance. Sci Adv, 9, 2023
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7ZU1
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![BU of 7zu1 by Molmil](/molmil-images/mine/7zu1) | Crystal structure of mutant AR-LBD (V758A) bound to dihydrotestosterone | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, ... | Authors: | Alegre-Marti, A, Jimenez-Panizo, A, Estebanez-Perpina, E, Fuentes-Prior, P. | Deposit date: | 2022-05-11 | Release date: | 2023-03-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | A hotspot for posttranslational modifications on the androgen receptor dimer interface drives pathology and anti-androgen resistance. Sci Adv, 9, 2023
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7ZTZ
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![BU of 7ztz by Molmil](/molmil-images/mine/7ztz) | Crystal structure of mutant AR-LBD (Y764C) bound to dihydrotestosterone | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, IMIDAZOLE, ... | Authors: | Alegre-Marti, A, Jimenez-Panizo, A, Estebanez-Perpina, E, Fuentes-Prior, P. | Deposit date: | 2022-05-11 | Release date: | 2023-03-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | A hotspot for posttranslational modifications on the androgen receptor dimer interface drives pathology and anti-androgen resistance. Sci Adv, 9, 2023
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