8ATN
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![BU of 8atn by Molmil](/molmil-images/mine/8atn) | Discovery of IRAK4 Inhibitor 38 | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-08-23 | Release date: | 2023-09-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.171 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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2I0Z
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![BU of 2i0z by Molmil](/molmil-images/mine/2i0z) | Crystal structure of a FAD binding protein from Bacillus cereus, a putative NAD(FAD)-utilizing dehydrogenases | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, NAD(FAD)-utilizing dehydrogenases | Authors: | Minasov, G, Shuvalova, L, Vorontsov, I.I, Kiryukhina, O, Abdullah, J, Collart, F.R, Joachimiak, A, Anderson, W.F, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2006-08-11 | Release date: | 2006-08-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Crystal structure of a FAD binding protein from Bacillus cereus, a putative NAD(FAD)-utilizing dehydrogenases To be Published
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7XFP
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![BU of 7xfp by Molmil](/molmil-images/mine/7xfp) | |
6XMU
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![BU of 6xmu by Molmil](/molmil-images/mine/6xmu) | |
2BXI
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![BU of 2bxi by Molmil](/molmil-images/mine/2bxi) | Human serum albumin complexed with myristate and azapropazone | Descriptor: | AZAPROPAZONE, MYRISTIC ACID, SERUM ALBUMIN | Authors: | Ghuman, J, Zunszain, P.A, Petitpas, I, Bhattacharya, A.A, Curry, S. | Deposit date: | 2005-07-26 | Release date: | 2005-09-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Basis of the Drug-Binding Specificity of Human Serum Albumin. J.Mol.Biol., 353, 2005
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2I37
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![BU of 2i37 by Molmil](/molmil-images/mine/2i37) | Crystal structure of a photoactivated rhodopsin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-beta-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-4)-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)-2-acetamido-2-deoxy-beta-D-glucopyranose, Rhodopsin, ... | Authors: | Lodowski, D.T, Stenkamp, R.E, Salom, D, Le Trong, I, Palczewski, K. | Deposit date: | 2006-08-17 | Release date: | 2006-10-17 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (4.15 Å) | Cite: | Crystal structure of a photoactivated deprotonated intermediate of rhodopsin. Proc.Natl.Acad.Sci.Usa, 103, 2006
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6U7O
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![BU of 6u7o by Molmil](/molmil-images/mine/6u7o) | HIV-1 wild type protease with GRL-00819A, with phenyl-boronic-acid as P2'-ligand and with a 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | Deposit date: | 2019-09-03 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies. Chemmedchem, 14, 2019
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2BO2
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![BU of 2bo2 by Molmil](/molmil-images/mine/2bo2) | EGF Domains 1,2,5 of human EMR2, a 7-TM immune system molecule, in complex with calcium. | Descriptor: | CACODYLATE ION, CALCIUM ION, EGF-LIKE MODULE CONTAINING MUCIN-LIKE HORMONE RECEPTOR-LIKE 2 PRECURSOR | Authors: | Abbott, R.J.M, Spendlove, I, Roversi, P, Teriete, P, Knott, V, Handford, P.A, McDonnell, J.M, Lea, S.M. | Deposit date: | 2005-04-07 | Release date: | 2006-08-09 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural and Functional Characterization of a Novel T Cell Receptor Co-Regulatory Protein Complex, Cd97-Cd55. J.Biol.Chem., 282, 2007
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6U7P
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![BU of 6u7p by Molmil](/molmil-images/mine/6u7p) | HIV-1 wild type protease with GRL-03119A, with phenyl-boronic-acid as P2'-ligand and with a hexahydro-4H-furo-pyran as the P2-ligand | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | Deposit date: | 2019-09-03 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies. Chemmedchem, 14, 2019
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1RII
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![BU of 1rii by Molmil](/molmil-images/mine/1rii) | Crystal structure of phosphoglycerate mutase from M. Tuberculosis | Descriptor: | 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase, GLYCEROL | Authors: | Mueller, P, Sawaya, M.R, Chan, S, Wu, Y, Pashkova, I, Perry, J, Eisenberg, D, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2003-11-17 | Release date: | 2004-10-05 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The 1.70 angstroms X-ray crystal structure of Mycobacterium tuberculosis phosphoglycerate mutase. Acta Crystallogr.,Sect.D, 61, 2005
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6XX0
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![BU of 6xx0 by Molmil](/molmil-images/mine/6xx0) | Crystal structure of NEMO in complex with Ubv-LIN | Descriptor: | Inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase gamma, isoform CRA_b, ... | Authors: | Akutsu, M, Skenderovic, A, Garcia-Pardo, J, Maculins, T, Dikic, I. | Deposit date: | 2020-01-26 | Release date: | 2021-02-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of Protein-Protein Interaction Inhibitors by Integrating Protein Engineering and Chemical Screening Platforms. Cell Chem Biol, 27, 2020
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7D2N
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6HHH
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![BU of 6hhh by Molmil](/molmil-images/mine/6hhh) | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 31 | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | Deposit date: | 2018-08-28 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt. Chem Sci, 10, 2019
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6UE2
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![BU of 6ue2 by Molmil](/molmil-images/mine/6ue2) | 1.85 Angstrom Resolution Crystal Structure of Class D beta-lactamase from Clostridium difficile 630 | Descriptor: | Beta-lactamase, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Rosas-Lemus, M, Jedrzejczak, R, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2019-09-20 | Release date: | 2019-12-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | 1.85 Angstrom Resolution Crystal Structure of Class D beta-lactamase from Clostridium difficile 630. To Be Published
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6XRJ
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2BXM
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![BU of 2bxm by Molmil](/molmil-images/mine/2bxm) | Human serum albumin complexed with myristate and indomethacin | Descriptor: | INDOMETHACIN, MYRISTIC ACID, SERUM ALBUMIN | Authors: | Ghuman, J, Zunszain, P.A, Petitpas, I, Bhattacharya, A.A, Curry, S. | Deposit date: | 2005-07-26 | Release date: | 2005-09-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Basis of the Drug-Binding Specificity of Human Serum Albumin. J.Mol.Biol., 353, 2005
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2XSW
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![BU of 2xsw by Molmil](/molmil-images/mine/2xsw) | Crystal structure of human INPP5E | Descriptor: | 72 KDA INOSITOL POLYPHOSPHATE 5-PHOSPHATASE, CHLORIDE ION, GLYCEROL | Authors: | Tresaugues, L, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Karlberg, T, Kol, S, Kotenyova, T, Kouznetsova, E, Moche, M, Nyman, T, Persson, C, Schuler, H, Schutz, P, Siponen, M.I, Thorsell, A.G, Van Der Berg, S, Wahlberg, E, Weigelt, J, Welin, M, Nordlund, P. | Deposit date: | 2010-09-30 | Release date: | 2010-11-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of Human Inpp5E To be Published
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6UIU
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![BU of 6uiu by Molmil](/molmil-images/mine/6uiu) | Artificial Iron Proteins: Modelling the Active Sites in Non-Heme Dioxygenases | Descriptor: | N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide, Streptavidin | Authors: | Miller, K.R, Paretsky, J.D, Follmer, A.H, Heinisch, T, Mittra, K, Gul, S, Kim, I.-S, Fuller, F.D, Batyuk, A, Sutherlin, K.D, Brewster, A.S, Bhowmick, A, Sauter, N.K, Kern, J, Yano, J, Green, M.T, Ward, T.R, Borovik, A.S. | Deposit date: | 2019-10-01 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Artificial Iron Proteins: Modeling the Active Sites in Non-Heme Dioxygenases. Inorg.Chem., 59, 2020
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2BXQ
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![BU of 2bxq by Molmil](/molmil-images/mine/2bxq) | Human serum albumin complexed with myristate, phenylbutazone and indomethacin | Descriptor: | 4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE, INDOMETHACIN, MYRISTIC ACID, ... | Authors: | Ghuman, J, Zunszain, P.A, Petitpas, I, Bhattacharya, A.A, Curry, S. | Deposit date: | 2005-07-26 | Release date: | 2005-09-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural Basis of the Drug-Binding Specificity of Human Serum Albumin. J.Mol.Biol., 353, 2005
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5HCR
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![BU of 5hcr by Molmil](/molmil-images/mine/5hcr) | Crystal structure of antimicrobial peptide Oncocin 10wt bound to the Thermus thermophilus 70S ribosome | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Gagnon, M.G, Roy, R.N, Lomakin, I.B, Florin, T, Mankin, A.S, Steitz, T.A. | Deposit date: | 2016-01-04 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of proline-rich peptides bound to the ribosome reveal a common mechanism of protein synthesis inhibition. Nucleic Acids Res., 44, 2016
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6RB0
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6HUG
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![BU of 6hug by Molmil](/molmil-images/mine/6hug) | CryoEM structure of human full-length alpha1beta3gamma2L GABA(A)R in complex with picrotoxin and megabody Mb38. | Descriptor: | (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Gamma-aminobutyric acid receptor subunit alpha-1, ... | Authors: | Masiulis, S, Desai, R, Uchanski, T, Serna Martin, I, Laverty, D, Karia, D, Malinauskas, T, Jasenko, Z, Pardon, E, Kotecha, A, Steyaert, J, Miller, K.W, Aricescu, A.R. | Deposit date: | 2018-10-08 | Release date: | 2019-01-02 | Last modified: | 2022-03-30 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | GABAAreceptor signalling mechanisms revealed by structural pharmacology. Nature, 565, 2019
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6KZ0
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![BU of 6kz0 by Molmil](/molmil-images/mine/6kz0) | HRV14 3C in complex with single chain antibody GGVV | Descriptor: | GGVV H chain, GGVV L chain, Genome polyprotein | Authors: | Meng, B, Yang, B, Wilson, I.A. | Deposit date: | 2019-09-21 | Release date: | 2020-05-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Inhibitory antibodies identify unique sites of therapeutic vulnerability in rhinovirus and other enteroviruses. Proc.Natl.Acad.Sci.USA, 117, 2020
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6HUO
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![BU of 6huo by Molmil](/molmil-images/mine/6huo) | CryoEM structure of human full-length heteromeric alpha1beta3gamma2L GABA(A)R in complex with alprazolam (Xanax), GABA and megabody Mb38. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine, GAMMA-AMINO-BUTANOIC ACID, ... | Authors: | Masiulis, S, Desai, R, Uchanski, T, Serna Martin, I, Laverty, D, Karia, D, Malinauskas, T, Jasenko, Z, Pardon, E, Kotecha, A, Steyaert, J, Miller, K.W, Aricescu, A.R. | Deposit date: | 2018-10-09 | Release date: | 2019-01-02 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (3.26 Å) | Cite: | GABAAreceptor signalling mechanisms revealed by structural pharmacology. Nature, 565, 2019
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5HSA
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![BU of 5hsa by Molmil](/molmil-images/mine/5hsa) | Alcohol Oxidase AOX1 from Pichia Pastoris | Descriptor: | ARABINO-FLAVIN-ADENINE DINUCLEOTIDE, Alcohol oxidase 1, CALCIUM ION, ... | Authors: | Neumann, P, Ficner, R, Feussner, I, Koch, C. | Deposit date: | 2016-01-25 | Release date: | 2016-03-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal Structure of Alcohol Oxidase from Pichia pastoris. Plos One, 11, 2016
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