3PGU
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![BU of 3pgu by Molmil](/molmil-images/mine/3pgu) | Phe3Glu mutant of EcFadL | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Long-chain fatty acid transport protein, NICKEL (II) ION, ... | Authors: | Lepore, B.W, Indic, M, Pham, H, Hearn, E, Patel, D, van den Berg, B. | Deposit date: | 2010-11-02 | Release date: | 2011-05-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | From the Cover: Ligand-gated diffusion across the bacterial outer membrane. Proc.Natl.Acad.Sci.USA, 108, 2011
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6EO9
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![BU of 6eo9 by Molmil](/molmil-images/mine/6eo9) | Crystal structure of thrombin in complex with a novel glucose-conjugated potent inhibitor | Descriptor: | DIMETHYL SULFOXIDE, Hirudin variant-2, N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide, ... | Authors: | Belviso, B.D, Caliandro, R, Aresta, B.M, De Candia, M, Altomare, C.D. | Deposit date: | 2017-10-09 | Release date: | 2017-12-13 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | How a beta-D-glucoside side chain enhances binding affinity to thrombin of inhibitors bearing 2-chlorothiophene as P1 moiety: crystallography, fragment deconstruction study, and evaluation of antithrombotic properties. J. Med. Chem., 57, 2014
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6GQQ
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![BU of 6gqq by Molmil](/molmil-images/mine/6gqq) | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 35) | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | Deposit date: | 2018-06-07 | Release date: | 2018-09-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
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4IJO
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![BU of 4ijo by Molmil](/molmil-images/mine/4ijo) | Unraveling hidden allosteric regulatory sites in structurally homologues metalloproteases | Descriptor: | CALCIUM ION, Macrophage metalloelastase, ZINC ION | Authors: | Udi, Y, Fragai, M, Grossman, M, Mitternacht, S, Arad-Yellin, R, Calderone, V, Melikian, M, Toccafondi, M, Berezovsky, I.N, Luchinat, C, Sagi, I. | Deposit date: | 2012-12-22 | Release date: | 2013-05-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Unraveling hidden regulatory sites in structurally homologous metalloproteases J.Mol.Biol., 425, 2013
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4H58
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![BU of 4h58 by Molmil](/molmil-images/mine/4h58) | BRAF in complex with compound 3 | Descriptor: | CHLORIDE ION, N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine, Serine/threonine-protein kinase B-raf | Authors: | Vasbinder, M, Aquila, B, Augustin, M, Chueng, T, Cook, D, Drew, L, Fauber, B, Glossop, S, Godin, R, Grondine, M, Hennessy, E, Johannes, J, Lee, S, Lyne, P, Moertl, M, Omer, C, Palakurthi, S, Pontz, T, Read, J, Sha, L, Shen, M, Steinbacher, S, Wang, H, Wu, A, Ye, M, Bagal, B. | Deposit date: | 2012-09-18 | Release date: | 2013-02-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery and Optimization of a Novel Series of Potent Mutant B-Raf(V600E) Selective Kinase Inhibitors. J.Med.Chem., 56, 2013
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6EO8
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![BU of 6eo8 by Molmil](/molmil-images/mine/6eo8) | Crystal structure of thrombin in complex with a novel glucose-conjugated potent inhibitor | Descriptor: | DIMETHYL SULFOXIDE, Hirudin variant-2, N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(propan-2-yl)piperidine-4-carboxamide, ... | Authors: | Belviso, B.D, Caliandro, R, Aresta, B.M, De Candia, M, Altomare, C.D. | Deposit date: | 2017-10-09 | Release date: | 2017-12-13 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | How a beta-D-glucoside side chain enhances binding affinity to thrombin of inhibitors bearing 2-chlorothiophene as P1 moiety: crystallography, fragment deconstruction study, and evaluation of antithrombotic properties. J. Med. Chem., 57, 2014
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1L9G
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![BU of 1l9g by Molmil](/molmil-images/mine/1l9g) | CRYSTAL STRUCTURE OF URACIL-DNA GLYCOSYLASE FROM T. MARITIMA | Descriptor: | Conserved hypothetical protein, IRON/SULFUR CLUSTER, SULFATE ION | Authors: | Rajashankar, K.R, Dodatko, T, Thirumuruhan, R.A, Sandigursky, M, Bresnik, A, Chance, M.R, Franklin, W.A, Almo, S.C, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2002-03-22 | Release date: | 2003-05-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of uracil-DNA glycosylase from T. Maritima To be Published
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7W9V
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![BU of 7w9v by Molmil](/molmil-images/mine/7w9v) | Cryo-EM structure of nucleosome in complex with p300 acetyltransferase catalytic core (complex I) | Descriptor: | DNA (145-MER), Histone H2A type 1-B/E, Histone H2B type 1-J, ... | Authors: | Hatazawa, S, Liu, J, Takizawa, Y, Zandian, M, Negishi, L, Kutateladze, T.G, Kurumizaka, H. | Deposit date: | 2021-12-10 | Release date: | 2022-07-13 | Method: | ELECTRON MICROSCOPY (3.95 Å) | Cite: | Structural basis for binding diversity of acetyltransferase p300 to the nucleosome. Iscience, 25, 2022
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2Y0S
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![BU of 2y0s by Molmil](/molmil-images/mine/2y0s) | Crystal structure of Sulfolobus shibatae RNA polymerase in P21 space group | Descriptor: | DNA-DIRECTED RNA POLYMERASE, DNA-DIRECTED RNA POLYMERASE SUBUNIT A'', DNA-DIRECTED RNA POLYMERASE SUBUNIT D, ... | Authors: | Wojtas, M, Peralta, B, Ondiviela, M, Mogni, M, Bell, S.D, Abrescia, N.G.A. | Deposit date: | 2010-12-07 | Release date: | 2011-02-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Archaeal RNA polymerase: the influence of the protruding stalk in crystal packing and preliminary biophysical analysis of the Rpo13 subunit. Biochem. Soc. Trans., 39, 2011
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2R4L
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![BU of 2r4l by Molmil](/molmil-images/mine/2r4l) | Crystal structure of the long-chain fatty acid transporter FadL mutant P34A | Descriptor: | LAURYL DIMETHYLAMINE-N-OXIDE, Long-chain fatty acid transport protein | Authors: | Hearn, E.M, Patel, D.R, Lepore, B.W, Indic, M, van den Berg, B. | Deposit date: | 2007-08-31 | Release date: | 2008-09-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Transmembrane passage of hydrophobic compounds through a protein channel wall Nature, 458, 2009
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2R4N
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![BU of 2r4n by Molmil](/molmil-images/mine/2r4n) | Crystal structure of the long-chain fatty acid transporter FadL mutant N33A | Descriptor: | LAURYL DIMETHYLAMINE-N-OXIDE, Long-chain fatty acid transport protein | Authors: | Hearn, E.M, Patel, D.R, Lepore, B.W, Indic, M, van den Berg, B. | Deposit date: | 2007-08-31 | Release date: | 2008-09-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Transmembrane passage of hydrophobic compounds through a protein channel wall Nature, 458, 2009
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2R4P
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![BU of 2r4p by Molmil](/molmil-images/mine/2r4p) | Crystal structure of the long-chain fatty acid transporter FadL mutant G212E | Descriptor: | LAURYL DIMETHYLAMINE-N-OXIDE, Long-chain fatty acid transport protein | Authors: | Hearn, E.M, Patel, D.R, Lepore, B.W, Indic, M, van den Berg, B. | Deposit date: | 2007-08-31 | Release date: | 2008-09-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Transmembrane passage of hydrophobic compounds through a protein channel wall Nature, 458, 2009
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2R4O
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![BU of 2r4o by Molmil](/molmil-images/mine/2r4o) | Crystal structure of the long-chain fatty acid transporter FadL mutant delta NPA | Descriptor: | LAURYL DIMETHYLAMINE-N-OXIDE, Long-chain fatty acid transport protein | Authors: | Hearn, E.M, Patel, D.R, Lepore, B.W, Indic, M, van den Berg, B. | Deposit date: | 2007-08-31 | Release date: | 2008-09-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Transmembrane passage of hydrophobic compounds through a protein channel wall Nature, 458, 2009
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2R88
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![BU of 2r88 by Molmil](/molmil-images/mine/2r88) | Crystal structure of the long-chain fatty acid transporter FadL mutant delta S3 kink | Descriptor: | Long-chain fatty acid transport protein | Authors: | Hearn, E.M, Patel, D.R, Lepore, B.W, Indic, M, van den Berg, B. | Deposit date: | 2007-09-10 | Release date: | 2008-09-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Transmembrane passage of hydrophobic compounds through a protein channel wall Nature, 458, 2009
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2R89
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![BU of 2r89 by Molmil](/molmil-images/mine/2r89) | Crystal structure of the long-chain fatty acid transporter FadL mutant delta N3 | Descriptor: | Long-chain fatty acid transport protein | Authors: | Hearn, E.M, Patel, D.R, Lepore, B.W, Indic, M, van den Berg, B. | Deposit date: | 2007-09-10 | Release date: | 2008-09-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | From the Cover: Ligand-gated diffusion across the bacterial outer membrane. Proc.Natl.Acad.Sci.USA, 108, 2011
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2R8A
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![BU of 2r8a by Molmil](/molmil-images/mine/2r8a) | Crystal structure of the long-chain fatty acid transporter FadL mutant delta N8 | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Long-chain fatty acid transport protein | Authors: | Hearn, E.M, Patel, D.R, Lepore, B.W, Indic, M, van den Berg, B. | Deposit date: | 2007-09-10 | Release date: | 2008-09-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | From the Cover: Ligand-gated diffusion across the bacterial outer membrane. Proc.Natl.Acad.Sci.USA, 108, 2011
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3DWO
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![BU of 3dwo by Molmil](/molmil-images/mine/3dwo) | Crystal structure of a Pseudomonas aeruginosa FadL homologue | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Probable outer membrane protein, SULFATE ION | Authors: | Hearn, E.M, Patel, D.R, Lepore, B.W, Indic, M, van den Berg, B. | Deposit date: | 2008-07-22 | Release date: | 2008-12-16 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Transmembrane passage of hydrophobic compounds through a protein channel wall. Nature, 458, 2009
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3DWN
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![BU of 3dwn by Molmil](/molmil-images/mine/3dwn) | Crystal structure of the long-chain fatty acid transporter FadL mutant A77E/S100R | Descriptor: | LAURYL DIMETHYLAMINE-N-OXIDE, Long-chain fatty acid transport protein | Authors: | Hearn, E.M, Patel, D.R, Lepore, B.W, Indic, M, van den Berg, B. | Deposit date: | 2008-07-22 | Release date: | 2008-12-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Transmembrane passage of hydrophobic compounds through a protein channel wall. Nature, 458, 2009
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3GCY
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![BU of 3gcy by Molmil](/molmil-images/mine/3gcy) | |
4K1F
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![BU of 4k1f by Molmil](/molmil-images/mine/4k1f) | Crystal structure of reduced tryparedoxin peroxidase from leishmania major at 2.34 A resolution | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Ilari, A, Fiorillo, A, Di Chiaro, F. | Deposit date: | 2013-04-05 | Release date: | 2014-04-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structure-based discovery of the first non-covalent inhibitors of Leishmania major tryparedoxin peroxidase by high throughput docking Sci Rep, 5, 2015
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4OVE
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![BU of 4ove by Molmil](/molmil-images/mine/4ove) | X-ray Crystal Structure of Mouse Netrin-1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Meier, M, Nikodemus, D, Reuten, R, Patel, T.R, Orriss, G, Okun, N, Koch, M, Stetefeld, J. | Deposit date: | 2014-02-21 | Release date: | 2015-02-25 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Structural Decoding of the Netrin-1/UNC5 Interaction and its Therapeutical Implications in Cancers. Cancer Cell, 29, 2016
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2YDJ
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![BU of 2ydj by Molmil](/molmil-images/mine/2ydj) | Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | Descriptor: | 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide, PHOSPHATE ION, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | Deposit date: | 2011-03-22 | Release date: | 2012-01-25 | Last modified: | 2019-04-03 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas. J.Med.Chem., 55, 2012
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2YDK
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![BU of 2ydk by Molmil](/molmil-images/mine/2ydk) | Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | Descriptor: | 2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIOPHENE-3-CARBOXAMIDE, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | Deposit date: | 2011-03-22 | Release date: | 2012-04-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas. J.Med.Chem., 55, 2012
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2YDI
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![BU of 2ydi by Molmil](/molmil-images/mine/2ydi) | Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | Descriptor: | 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | Deposit date: | 2011-03-21 | Release date: | 2012-04-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas. J.Med.Chem., 55, 2012
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7PIU
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![BU of 7piu by Molmil](/molmil-images/mine/7piu) | Cryo-EM structure of the agonist setmelanotide bound to the active melanocortin-4 receptor (MC4R) in complex with the heterotrimeric Gs protein at 2.6 A resolution. | Descriptor: | CALCIUM ION, Camelid antibody fragment - nanobody 35, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Heyder, N.A, Schmidt, A, Kleinau, G, Hilal, T, Scheerer, P. | Deposit date: | 2021-08-23 | Release date: | 2021-11-17 | Method: | ELECTRON MICROSCOPY (2.58 Å) | Cite: | Structures of active melanocortin-4 receptor-Gs-protein complexes with NDP-alpha-MSH and setmelanotide. Cell Res., 31, 2021
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