4RWO
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![BU of 4rwo by Molmil](/molmil-images/mine/4rwo) | Crystal structure of the porcine OAS1 L149R mutant in complex with dsRNA and ApCpp in the AMP donor position | Descriptor: | 2'-5'-oligoadenylate synthase 1, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, MAGNESIUM ION, ... | Authors: | Lohoefener, J, Steinke, N, Kay-Fedorov, P, Baruch, P, Nikulin, A, Tishchenko, S, Manstein, D.J, Fedorov, R. | Deposit date: | 2014-12-05 | Release date: | 2015-05-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Activation Mechanism of 2'-5'-Oligoadenylate Synthetase Gives New Insights Into OAS/cGAS Triggers of Innate Immunity. Structure, 23, 2015
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4RXE
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5LYZ
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5LWP
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![BU of 5lwp by Molmil](/molmil-images/mine/5lwp) | Discovery of phenoxyindazoles and phenylthioindazoles as RORg inverse agonists | Descriptor: | 4-[3-[2-chloranyl-6-(trifluoromethyl)phenoxy]-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid, Nuclear receptor ROR-gamma | Authors: | Ouvry, G, Bouix-Peter, C, Ciesielski, F, Chantalat, L, Christin, O, Comino, C, Duvert, D, Feret, C, Harris, C.S, Luzy, A.-P, Musicki, B, Orfila, D, Pascau, J, Parnet, V, Perrin, A, Pierre, R, Raffin, C, Rival, Y, Taquet, N, Thoreau, E, Hennequin, L.F. | Deposit date: | 2016-09-19 | Release date: | 2016-11-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of phenoxyindazoles and phenylthioindazoles as ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 26, 2016
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5DJ6
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![BU of 5dj6 by Molmil](/molmil-images/mine/5dj6) | Fc Heterodimer Design 6.1 F405W/Y407A + T366M | Descriptor: | Fc-III peptide, Ig gamma-1 chain C region, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Atwell, S, Leaver-Fay, A, Froning, K.J, Aldaz, H, Pustilnik, A, Lu, F, Huang, F, Yuan, R, Dhanani, S.H, Chamberlain, A.K, Fitchett, J.R, Gutierrez, B, Hendle, J, Demarest, S.J, Kuhlman, B. | Deposit date: | 2015-09-01 | Release date: | 2016-03-30 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Computationally Designed Bispecific Antibodies using Negative State Repertoires. Structure, 24, 2016
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7K41
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![BU of 7k41 by Molmil](/molmil-images/mine/7k41) | Bacterial O-GlcNAcase (OGA) with compound | Descriptor: | 1,2-ETHANEDIOL, 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine, ACETATE ION, ... | Authors: | Lane, W, Tjhen, R, Snell, G, Sang, B. | Deposit date: | 2020-09-14 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization. J.Med.Chem., 64, 2021
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5LZE
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![BU of 5lze by Molmil](/molmil-images/mine/5lze) | Structure of the 70S ribosome with Sec-tRNASec in the classical pre-translocation state (C) | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Fischer, N, Neumann, P, Bock, L.V, Maracci, C, Wang, Z, Paleskava, A, Konevega, A.L, Schroeder, G.F, Grubmueller, H, Ficner, R, Rodnina, M.V, Stark, H. | Deposit date: | 2016-09-29 | Release date: | 2016-11-23 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | The pathway to GTPase activation of elongation factor SelB on the ribosome. Nature, 540, 2016
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5D9G
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![BU of 5d9g by Molmil](/molmil-images/mine/5d9g) | Crystal structure of TIPRL, TOR signaling pathway regulator-like, in complex with peptide | Descriptor: | CHLORIDE ION, NICKEL (II) ION, PHOSPHATE ION, ... | Authors: | Scorsato, V, Sandy, J, Brandao-Neto, J, Pereira, H.M, Smetana, J.H.C, Aparicio, R. | Deposit date: | 2015-08-18 | Release date: | 2016-08-10 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structure of the human Tip41 orthologue, TIPRL, reveals a novel fold and a binding site for the PP2Ac C-terminus. Sci Rep, 6, 2016
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5LXH
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![BU of 5lxh by Molmil](/molmil-images/mine/5lxh) | GABARAP-L1 ATG4B LIR Complex | Descriptor: | Cysteine protease ATG4B, GLYCEROL, Gamma-aminobutyric acid receptor-associated protein-like 1, ... | Authors: | Mouilleron, S, Skytte Rasmussen, M, Kumar Shrestha, B, Wirth, M, Bowitz Larsen, K, Abudu Princely, Y, Sjottem, E, Tooze, S, Lamark, T, Johansen, T, Lee, R. | Deposit date: | 2016-09-21 | Release date: | 2017-02-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | ATG4B contains a C-terminal LIR motif important for binding and efficient cleavage of mammalian orthologs of yeast Atg8. Autophagy, 13, 2017
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7K4U
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![BU of 7k4u by Molmil](/molmil-images/mine/7k4u) | Crystal structure of Kemp Eliminase HG3 K50Q in complex with the transition state analog 6-nitrobenzotriazole | Descriptor: | 6-NITROBENZOTRIAZOLE, Endo-1,4-beta-xylanase | Authors: | Padua, R.A.P, Otten, R, Bunzel, A, Nguyen, V, Pitsawong, W, Patterson, M, Sui, S, Perry, S.L, Cohen, A.E, Hilvert, D, Kern, D. | Deposit date: | 2020-09-16 | Release date: | 2020-12-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | How directed evolution reshapes the energy landscape in an enzyme to boost catalysis. Science, 370, 2020
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4RLG
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5DA4
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7K6T
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![BU of 7k6t by Molmil](/molmil-images/mine/7k6t) | Carbonic Anhydrase IX mimic complexed with 4-(2-(3-phenylureido)ethylsulfonamido)benzenesulfonamide | Descriptor: | 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Andring, J.T, Singh, S, McKenna, R. | Deposit date: | 2020-09-21 | Release date: | 2020-12-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.759 Å) | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors. Eur.J.Med.Chem., 212, 2021
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5LZC
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![BU of 5lzc by Molmil](/molmil-images/mine/5lzc) | Structure of SelB-Sec-tRNASec bound to the 70S ribosome in the codon reading state (CR) | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Fischer, N, Neumann, P, Bock, L.V, Maracci, C, Wang, Z, Paleskava, A, Konevega, A.L, Schroeder, G.F, Grubmueller, H, Ficner, R, Rodnina, M.V, Stark, H. | Deposit date: | 2016-09-29 | Release date: | 2016-11-23 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (4.8 Å) | Cite: | The pathway to GTPase activation of elongation factor SelB on the ribosome. Nature, 540, 2016
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2KB0
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![BU of 2kb0 by Molmil](/molmil-images/mine/2kb0) | Cdc42(T35A) | Descriptor: | Cell division control protein 42 homolog | Authors: | Adams, P.D, Oswald, R.E, McFeeters, R. | Deposit date: | 2008-11-18 | Release date: | 2009-12-01 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Cdc42(T35A) To be Published
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7K6J
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![BU of 7k6j by Molmil](/molmil-images/mine/7k6j) | Carbonic Anhydrase II complexed with 4-(2-(3-(4-methylphenyl)ureido)ethylsulfonamido)benzenesulfonamide | Descriptor: | 4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Andring, J.T, Singh, S, McKenna, R. | Deposit date: | 2020-09-20 | Release date: | 2020-12-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.755 Å) | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors. Eur.J.Med.Chem., 212, 2021
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4RS3
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![BU of 4rs3 by Molmil](/molmil-images/mine/4rs3) | Crystal structure of carbohydrate transporter A0QYB3 from Mycobacterium smegmatis str. MC2 155, target EFI-510969, in complex with xylitol | Descriptor: | ABC transporter, carbohydrate uptake transporter-2 (CUT2) family, periplasmic sugar-binding protein, ... | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al Obaidi, N, Morisco, L.L, Wasserman, S.R, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Hillerich, B, Siedel, R.D, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-11-06 | Release date: | 2014-11-19 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | A General Strategy for the Discovery of Metabolic Pathways: d-Threitol, l-Threitol, and Erythritol Utilization in Mycobacterium smegmatis. J.Am.Chem.Soc., 137, 2015
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5D6F
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![BU of 5d6f by Molmil](/molmil-images/mine/5d6f) | Structure of human methionine aminopeptidase-2 complexed with spiroepoxytriazole inhibitor (+)-31b | Descriptor: | (4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate, 1,2-ETHANEDIOL, COBALT (II) ION, ... | Authors: | Janowski, R, Miller, A.K, Niessing, D. | Deposit date: | 2015-08-12 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Spiroepoxytriazoles Are Fumagillin-like Irreversible Inhibitors of MetAP2 with Potent Cellular Activity. Acs Chem.Biol., 11, 2016
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4RSM
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![BU of 4rsm by Molmil](/molmil-images/mine/4rsm) | Crystal structure of carbohydrate transporter msmeg_3599 from mycobacterium smegmatis str. mc2 155, target efi-510970, in complex with d-threitol | Descriptor: | D-Threitol, Periplasmic binding protein/LacI transcriptional regulator | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al Obaidi, N, Morisco, L.L, Wasserman, S.R, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Hillerich, B, Siedel, R.D, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-11-08 | Release date: | 2014-12-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A General Strategy for the Discovery of Metabolic Pathways: d-Threitol, l-Threitol, and Erythritol Utilization in Mycobacterium smegmatis. J.Am.Chem.Soc., 137, 2015
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5M55
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![BU of 5m55 by Molmil](/molmil-images/mine/5m55) | Nek2 bound to arylaminopurine 71 | Descriptor: | 6-[(~{Z})-2-(diethylamino)ethenyl]-~{N}-phenyl-7~{H}-purin-2-amine, CHLORIDE ION, SULFATE ION, ... | Authors: | Bayliss, R. | Deposit date: | 2016-10-20 | Release date: | 2016-11-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-guided design of purine-based probes for selective Nek2 inhibition. Oncotarget, 8, 2017
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5APO
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![BU of 5apo by Molmil](/molmil-images/mine/5apo) | Structure of the yeast 60S ribosomal subunit in complex with Arx1, Alb1 and C-terminally tagged Rei1 | Descriptor: | 25S ribosomal RNA, 5.8S ribosomal RNA, 5S ribosomal RNA, ... | Authors: | Greber, B.J, Gerhardy, S, Leitner, A, Leibundgut, M, Salem, M, Boehringer, D, Leulliot, N, Aebersold, R, Panse, V.G, Ban, N. | Deposit date: | 2015-09-17 | Release date: | 2015-12-16 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (3.41 Å) | Cite: | Insertion of the Biogenesis Factor Rei1 Probes the Ribosomal Tunnel during 60S Maturation. Cell(Cambridge,Mass.), 164, 2016
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5AQP
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![BU of 5aqp by Molmil](/molmil-images/mine/5aqp) | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, DIMETHYL SULFOXIDE, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
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5BV3
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![BU of 5bv3 by Molmil](/molmil-images/mine/5bv3) | Yeast Scavenger Decapping Enzyme in complex with m7GDP | Descriptor: | 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE, CHLORIDE ION, SULFATE ION, ... | Authors: | Neu, A, Neu, U, Sprangers, R. | Deposit date: | 2015-06-04 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | An excess of catalytically required motions inhibits the scavenger decapping enzyme. Nat.Chem.Biol., 11, 2015
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5LZA
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![BU of 5lza by Molmil](/molmil-images/mine/5lza) | Structure of the 70S ribosome with SECIS-mRNA and P-site tRNA (Initial complex, IC) | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Fischer, N, Neumann, P, Bock, L.V, Maracci, C, Wang, Z, Paleskava, A, Konevega, A.L, Schroeder, G.F, Grubmueller, H, Ficner, R, Rodnina, M.V, Stark, H. | Deposit date: | 2016-09-29 | Release date: | 2016-11-23 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | The pathway to GTPase activation of elongation factor SelB on the ribosome. Nature, 540, 2016
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4RXC
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![BU of 4rxc by Molmil](/molmil-images/mine/4rxc) | T. Brucei Farnesyl Diphosphate Synthase Complexed with Homorisedronate BPH-6 | Descriptor: | Farnesyl pyrophosphate synthase, MAGNESIUM ION, [1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid) | Authors: | Cao, R, Liu, Y.-L, Oldfield, E. | Deposit date: | 2014-12-09 | Release date: | 2015-04-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries. ACS Med Chem Lett, 6, 2015
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