6QWM
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![BU of 6qwm by Molmil](/molmil-images/mine/6qwm) | The Transcriptional Regulator PrfA-A218G mutant from Listeria Monocytogenes in complex with a 30-bp operator PrfA-box motif | Descriptor: | DNA (30-MER), GLYCEROL, Listeriolysin positive regulatory factor A | Authors: | Hall, M, Grundstrom, C, Hansen, S, Brannstrom, K, Johansson, J, Sauer-Eriksson, A.E. | Deposit date: | 2019-03-05 | Release date: | 2020-04-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A Novel Growth-Based Selection Strategy Identifies New Constitutively Active Variants of the Major Virulence Regulator PrfA in Listeria monocytogenes. J.Bacteriol., 202, 2020
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4RVY
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![BU of 4rvy by Molmil](/molmil-images/mine/4rvy) | Serial Time resolved crystallography of Photosystem II using a femtosecond X-ray laser. The S state after two flashes (S3) | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Kupitz, C, Basu, S, Grotjohann, I, Fromme, R, Zatsepin, N, Rendek, K.N, Hunter, M, Shoeman, R.L, White, T.A, Wang, D, James, D, Yang, J.-H, Cobb, D.E, Reeder, B, Sierra, R.G, Liu, H, Barty, A, Aquila, A, Deponte, D, Kirian, R, Bari, S, Bergkamp, J.J, Beyerlein, K, Bogan, M.J, Caleman, C, Chao, T.-C, Conrad, C.E, Davis, K.M, Fleckenstein, H, Galli, L, Hau-Riege, S.P, Kassemeyer, S, Laksmono, H, Liang, M, Lomb, L, Marchesini, S, Martin, A.V, Messerschmidt, M, Milathianaki, D, Nass, K, Ros, A, Roy-Chowdhury, S, Schmidt, K, Seibert, M, Steinbrener, J, Stellato, F, Yan, L, Yoon, C, Moore, T.A, Moore, A.L, Pushkar, Y, Williams, G.J, Boutet, S, Doak, R.B, Weierstall, U, Frank, M, Chapman, H.N, Spence, J.C.H, Fromme, P. | Deposit date: | 2014-11-29 | Release date: | 2015-11-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (5.5 Å) | Cite: | Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser. Nature, 513, 2014
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8PJE
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![BU of 8pje by Molmil](/molmil-images/mine/8pje) | Human Leukocyte Antigen class II allotype DR1 presenting influenza A virus haemagglutinin (HA)306-318 PKYVKQNTLKLAT | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ... | Authors: | MacLachlan, B.J, Wall, A, Greenshields-Watson, A.L, Hesketh, S.J, Cole, D.K, Rizkallah, P.J, Godkin, A.J. | Deposit date: | 2023-06-23 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A targeted single mutation in influenza A virus universal epitope transforms immunogenicity and protective immunity via CD4 + T cell activation. Cell Rep, 43, 2024
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8PJF
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![BU of 8pjf by Molmil](/molmil-images/mine/8pjf) | Human Leukocyte Antigen class II allotype DR1 presenting P11T->R modified influenza A virus haemagglutinin (HA)306-318 PKYVKQNTLKLAR | Descriptor: | 1,2-ETHANEDIOL, HLA class II histocompatibility antigen, DR alpha chain, ... | Authors: | MacLachlan, B.J, Wall, A, Greenshields-Watson, A.L, Cole, D.K, Rizkallah, P.J, Godkin, A.J. | Deposit date: | 2023-06-23 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | A targeted single mutation in influenza A virus universal epitope transforms immunogenicity and protective immunity via CD4 + T cell activation. Cell Rep, 43, 2024
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6XCL
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![BU of 6xcl by Molmil](/molmil-images/mine/6xcl) | Crystal Structure of human telomeric DNA G-quadruplex in complex with a novel platinum(II) complex. | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3'), POTASSIUM ION, ... | Authors: | Miron, C.E, van Staalduinen, L.M, Jia, Z, Petitjean, A. | Deposit date: | 2020-06-08 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Going Platinum to the Tune of a Remarkable Guanine Quadruplex Binder: Solution- and Solid-State Investigations. Angew.Chem.Int.Ed.Engl., 60, 2021
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8PJG
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![BU of 8pjg by Molmil](/molmil-images/mine/8pjg) | F11 TCR in complex with Human Leukocyte Antigen class II allotype DR1 presenting P11T->R modified influenza A virus haemagglutinin (HA)306-318 PKYVKQNTLKLAR | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, HLA class II histocompatibility antigen, ... | Authors: | MacLachlan, B.J, Wall, A, Greenshields-Watson, A.L, Cole, D.K, Rizkallah, P.J, Godkin, A.J. | Deposit date: | 2023-06-23 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | A targeted single mutation in influenza A virus universal epitope transforms immunogenicity and protective immunity via CD4 + T cell activation. Cell Rep, 43, 2024
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6SUN
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![BU of 6sun by Molmil](/molmil-images/mine/6sun) | Amicoumacin kinase hAmiN in complex with AMP-PNP, Ca2+ and Ami | Descriptor: | APH domain-containing protein, amicoumacin kinase, Amicoumacin A, ... | Authors: | Bourenkov, G.P, Mokrushina, Y.A, Terekhov, S.S, Smirnov, I.V, Gabibov, A.G, Altman, S. | Deposit date: | 2019-09-16 | Release date: | 2020-07-22 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | A kinase bioscavenger provides antibiotic resistance by extremely tight substrate binding. Sci Adv, 6, 2020
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8OLR
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![BU of 8olr by Molmil](/molmil-images/mine/8olr) | Structure of yeast 20S proteasome in complex with the natural product beta-lactone inhibitor Cystargolide A | Descriptor: | CHLORIDE ION, Cystargolide A (bound), MAGNESIUM ION, ... | Authors: | Illigmann, A, Vielberg, M.-T, Lakemeyer, M, Wolf, F, Staudt, N, Dema, T, Stange, P, Malik, I, Grond, S, Sieber, S.A, Groll, M, Kaysser, L, Broetz-Oesterhelt, H. | Deposit date: | 2023-03-30 | Release date: | 2023-12-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active-Site Inhibitor Cystargolide A. Angew.Chem.Int.Ed.Engl., 63, 2024
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8OLL
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![BU of 8oll by Molmil](/molmil-images/mine/8oll) | Staphylococcus aureus ClpP in complex with the natural product beta-lactone inhibitor Cystargolide A at 2.7 A resolution | Descriptor: | ATP-dependent Clp protease proteolytic subunit, Cystargolide A (bound) | Authors: | Illigmann, A, Vielberg, M.-T, Lakemeyer, M, Wolf, F, Staudt, N, Dema, T, Stange, P, Malik, I, Grond, S, Sieber, S.A, Groll, M, Kaysser, L, Broetz-Oesterhelt, H. | Deposit date: | 2023-03-30 | Release date: | 2023-12-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active-Site Inhibitor Cystargolide A. Angew.Chem.Int.Ed.Engl., 63, 2024
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1FYY
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![BU of 1fyy by Molmil](/molmil-images/mine/1fyy) | HPRT GENE MUTATION HOTSPOT WITH A BPDE2(10R) ADDUCT | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 5'-D(*TP*GP*CP*CP*CP*TP*TP*GP*AP*CP*TP*A)-3', HPRT DNA WITH BENZO[A]PYRENE-ADDUCTED DA7 | Authors: | Volk, D.E, Rice, J.S, Luxon, B.A, Yeh, H.J.C, Liang, C, Xie, G, Sayer, J.M, Jerina, D.M, Gorenstein, D.G. | Deposit date: | 2000-10-03 | Release date: | 2000-12-06 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | NMR evidence for syn-anti interconversion of a trans opened (10R)-dA adduct of benzo[a]pyrene (7S,8R)-diol (9R,10S)-epoxide in a DNA duplex. Biochemistry, 39, 2000
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5KAO
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![BU of 5kao by Molmil](/molmil-images/mine/5kao) | Crystal structure of wild type HIV-1 protease in complex with GRL-10413 | Descriptor: | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate, protease | Authors: | Yedidi, R.S, Delino, N.S, Das, D, Kaufman, J.D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2016-06-01 | Release date: | 2016-08-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A Modified P1 Moiety Enhances In Vitro Antiviral Activity against Various Multidrug-Resistant HIV-1 Variants and In Vitro Central Nervous System Penetration Properties of a Novel Nonpeptidic Protease Inhibitor, GRL-10413. Antimicrob.Agents Chemother., 60, 2016
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6SUM
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![BU of 6sum by Molmil](/molmil-images/mine/6sum) | Amicoumacin kinase hAmiN in complex with AMP-PNP, MG2+ and Ami | Descriptor: | ACETATE ION, AMICOUMACIN KINASE, Amicoumacin A, ... | Authors: | Bourenkov, G.P, Mokrushina, Y.A, Terekhov, S.S, Smirnov, I.V, Gabibov, A.G, Altman, S. | Deposit date: | 2019-09-16 | Release date: | 2020-07-22 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | A kinase bioscavenger provides antibiotic resistance by extremely tight substrate binding. Sci Adv, 6, 2020
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6GJJ
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![BU of 6gjj by Molmil](/molmil-images/mine/6gjj) | Cyclophilin A complexed with tri-vector ligand 2. | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | Deposit date: | 2018-05-16 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci, 10, 2019
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8R03
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![BU of 8r03 by Molmil](/molmil-images/mine/8r03) | Staphylococcus aureus ClpP in complex with the natural product beta-lactone inhibitor Cystargolide A at 2.0 A resolution | Descriptor: | 1,2-ETHANEDIOL, ATP-dependent Clp protease proteolytic subunit, Cystargolide A (bound) | Authors: | Illigmann, A, Vielberg, M.-T, Lakemeyer, M, Wolf, F, Staudt, N, Dema, T, Stange, P, Liebhart, E, Kuttenlochner, W, Kulik, A, Malik, I, Grond, S, Sieber, S.A, Groll, M, Kaysser, L, Broetz-Oesterhelt, H. | Deposit date: | 2023-10-30 | Release date: | 2023-12-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active-Site Inhibitor Cystargolide A. Angew.Chem.Int.Ed.Engl., 63, 2024
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8R04
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![BU of 8r04 by Molmil](/molmil-images/mine/8r04) | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active Site Inhibitor Cystargolide A | Descriptor: | ATP-dependent Clp protease proteolytic subunit, Cystargolide A (bound) | Authors: | Illigmann, A, Vielberg, M.-T, Lakemeyer, M, Wolf, F, Staudt, N, Dema, T, Stange, P, Liebhart, E, Kuttenlochner, W, Kulik, A, Malik, I, Grond, S, Sieber, S.A, Groll, M, Kaysser, L, Broetz-Oesterhelt, H. | Deposit date: | 2023-10-30 | Release date: | 2023-12-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active-Site Inhibitor Cystargolide A. Angew.Chem.Int.Ed.Engl., 63, 2024
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8R05
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![BU of 8r05 by Molmil](/molmil-images/mine/8r05) | Photorhabdus lamondii ClpP in complex with the natural product beta-lactone inhibitor Cystargolide A at 2.5 A resolution | Descriptor: | ATP-dependent Clp protease proteolytic subunit, Cystargolide A (bound) | Authors: | Illigmann, A, Vielberg, M.-T, Lakemeyer, M, Wolf, F, Staudt, N, Dema, T, Stange, P, Liebhart, E, Kuttenlochner, W, Kulik, A, Malik, I, Grond, S, Sieber, S.A, Groll, M, Kaysser, L, Broetz-Oesterhelt, H. | Deposit date: | 2023-10-30 | Release date: | 2023-12-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active-Site Inhibitor Cystargolide A. Angew.Chem.Int.Ed.Engl., 63, 2024
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6GJI
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![BU of 6gji by Molmil](/molmil-images/mine/6gji) | Cyclophilin A complexed with the tri-vector ligand 8. | Descriptor: | GLYCEROL, Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | Deposit date: | 2018-05-16 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci, 10, 2019
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6GJM
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![BU of 6gjm by Molmil](/molmil-images/mine/6gjm) | Cyclophilin A complexed with tri-vector ligand 4. | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | Deposit date: | 2018-05-16 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.354 Å) | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci, 10, 2019
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5MKK
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![BU of 5mkk by Molmil](/molmil-images/mine/5mkk) | Crystal structure of the heterodimeric ABC transporter TmrAB, a homolog of the antigen translocation complex TAP | Descriptor: | Multidrug resistance ABC transporter ATP-binding and permease protein, SULFATE ION | Authors: | Noell, A, Thomas, C, Tomasiak, T.M, Olieric, V, Wang, M, Diederichs, K, Stroud, R.M, Pos, K.M, Tampe, R. | Deposit date: | 2016-12-05 | Release date: | 2017-01-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure and mechanistic basis of a functional homolog of the antigen transporter TAP. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6GJR
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![BU of 6gjr by Molmil](/molmil-images/mine/6gjr) | Cyclophilin A complexed with tri-vector ligand 9. | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | Deposit date: | 2018-05-16 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci, 10, 2019
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6GJY
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![BU of 6gjy by Molmil](/molmil-images/mine/6gjy) | Cyclophilin A complexed with tri-vector ligand 5. | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | Deposit date: | 2018-05-17 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci, 10, 2019
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6GJP
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![BU of 6gjp by Molmil](/molmil-images/mine/6gjp) | Cyclophilin A complexed with tri-vector ligand 7. | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | Deposit date: | 2018-05-16 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci, 10, 2019
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5LMK
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![BU of 5lmk by Molmil](/molmil-images/mine/5lmk) | Structure of phopsho-CDK2-cyclin A in complex with an ATP-competitive inhibitor | Descriptor: | 4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide, Cyclin-A2, Cyclin-dependent kinase 2, ... | Authors: | Echalier, A. | Deposit date: | 2016-08-01 | Release date: | 2017-01-25 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines. Eur J Med Chem, 126, 2016
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6GWR
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![BU of 6gwr by Molmil](/molmil-images/mine/6gwr) | Structure of the kinase domain of human DDR1 in complex with a potent and selective inhibitor of DDR1 and DDR2 | Descriptor: | 1,2-ETHANEDIOL, 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide, Epithelial discoidin domain-containing receptor 1, ... | Authors: | Pinkas, D.M, Fox, A.E, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2018-06-25 | Release date: | 2018-08-08 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2- a]pyrazin-3-ylethynyl)-4-isopropyl- N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2. J. Med. Chem., 61, 2018
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5JU8
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![BU of 5ju8 by Molmil](/molmil-images/mine/5ju8) | Cryo-EM structure of an ErmBL-stalled ribosome in complex with P-, and E-tRNA | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Arenz, S, Bock, L.V, Graf, M, Innis, C.A, Beckmann, R, Grubmueller, H, Vaiana, A.C, Wilson, D.N. | Deposit date: | 2016-05-10 | Release date: | 2016-07-20 | Last modified: | 2019-12-11 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | A combined cryo-EM and molecular dynamics approach reveals the mechanism of ErmBL-mediated translation arrest. Nat Commun, 7, 2016
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