3SUD
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![BU of 3sud by Molmil](/molmil-images/mine/3sud) | Crystal structure of NS3/4A protease in complex with MK-5172 | Descriptor: | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide, NS3 protease, NS4A protein, ... | Authors: | Schiffer, C.A, Romano, K.P. | Deposit date: | 2011-07-11 | Release date: | 2012-09-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors. Plos Pathog., 8, 2012
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4EPW
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![BU of 4epw by Molmil](/molmil-images/mine/4epw) | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation | Descriptor: | (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Sun, Q, Burke, J.P, Phan, J, Burns, M.C, Olejniczak, E.T, Waterson, A.G, Lee, T, Rossanese, O.W, Fesik, S.W. | Deposit date: | 2012-04-17 | Release date: | 2012-05-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation. Angew.Chem.Int.Ed.Engl., 51, 2012
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4EX8
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![BU of 4ex8 by Molmil](/molmil-images/mine/4ex8) | Crystal structure of the prealnumycin C-glycosynthase AlnA | Descriptor: | AlnA, CALCIUM ION, CHLORIDE ION, ... | Authors: | Oja, T, Niiranen, L, Sandalova, T, Klika, K.D, Niemi, J, Mantsala, P, Schneider, G, Metsa-Ketela, M. | Deposit date: | 2012-04-30 | Release date: | 2013-01-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis for C-ribosylation in the alnumycin A biosynthetic pathway. Proc.Natl.Acad.Sci.USA, 110, 2013
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4NSE
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![BU of 4nse by Molmil](/molmil-images/mine/4nse) | BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE, H4B-FREE, L-ARG COMPLEX | Descriptor: | ACETATE ION, ARGININE, CACODYLATE ION, ... | Authors: | Raman, C.S, Li, H, Martasek, P, Kral, V, Masters, B.S.S, Poulos, T.L. | Deposit date: | 1998-10-07 | Release date: | 1999-05-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of constitutive endothelial nitric oxide synthase: a paradigm for pterin function involving a novel metal center. Cell(Cambridge,Mass.), 95, 1998
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6TTZ
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![BU of 6ttz by Molmil](/molmil-images/mine/6ttz) | Structure of the ClpP:ADEP4-complex from Staphylococcus aureus (open state) | Descriptor: | ATP-dependent Clp protease proteolytic subunit, N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]heptanamide | Authors: | Malik, I.T, Pereira, R, Vielberg, M.-T, Mayer, C, Straetener, J, Thomy, D, Famulla, K, Castro, H.C, Sass, P, Groll, M, Broetz-Oesterheldt, H. | Deposit date: | 2019-12-30 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Functional Characterisation of ClpP Mutations Conferring Resistance to Acyldepsipeptide Antibiotics in Firmicutes. Chembiochem, 21, 2020
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4NWU
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![BU of 4nwu by Molmil](/molmil-images/mine/4nwu) | |
4E5I
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![BU of 4e5i by Molmil](/molmil-images/mine/4e5i) | Crystal structure of avian influenza virus PAn bound to compound 4 | Descriptor: | 5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid, MANGANESE (II) ION, Polymerase protein PA, ... | Authors: | DuBois, R.M, Slavish, P.J, Webb, T.R, White, S.W. | Deposit date: | 2012-03-14 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.944 Å) | Cite: | Structural and Biochemical Basis for Development of Influenza Virus Inhibitors Targeting the PA Endonuclease. Plos Pathog., 8, 2012
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6TR2
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![BU of 6tr2 by Molmil](/molmil-images/mine/6tr2) | |
6TSH
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![BU of 6tsh by Molmil](/molmil-images/mine/6tsh) | Beta-galactosidase in complex with deoxygalacto-nojirimycin | Descriptor: | (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol, Beta-galactosidase, MAGNESIUM ION | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | Deposit date: | 2019-12-20 | Release date: | 2020-01-08 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.3 Å) | Cite: | Fragment-based drug discovery using cryo-EM. Drug Discov Today, 25, 2020
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6TTH
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![BU of 6tth by Molmil](/molmil-images/mine/6tth) | PKM2 in complex with L-threonine | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, Pyruvate kinase PKM, THREONINE | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | Deposit date: | 2019-12-27 | Release date: | 2020-01-15 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | Fragment-based drug discovery using cryo-EM. Drug Discov Today, 25, 2020
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6TTQ
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![BU of 6ttq by Molmil](/molmil-images/mine/6ttq) | PKM2 in complex with Compound 10 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 1-propan-2-yl-3-pyridin-4-yl-urea, Pyruvate kinase PKM | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | Deposit date: | 2019-12-30 | Release date: | 2020-01-15 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Fragment-based drug discovery using cryo-EM. Drug Discov Today, 25, 2020
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4EJ6
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![BU of 4ej6 by Molmil](/molmil-images/mine/4ej6) | |
6TUH
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![BU of 6tuh by Molmil](/molmil-images/mine/6tuh) | The PH domain of Bruton's tyrosine kinase mutant R28C | Descriptor: | 4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | Deposit date: | 2020-01-07 | Release date: | 2020-11-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C To Be Published
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6TTD
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![BU of 6ttd by Molmil](/molmil-images/mine/6ttd) | Crystal structure of McoA multicopper oxidase 2F4 variant from the hyperthermophile Aquifex aeolicus | Descriptor: | COPPER (II) ION, GLYCEROL, Multicopper oxidase, ... | Authors: | Borges, P.T, Brissos, V, Cordeiro, T.N, Martins, L.O, Frazao, C. | Deposit date: | 2019-12-26 | Release date: | 2021-04-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Distal Mutations Shape Substrate-Binding Sites during Evolution of a Metallo-Oxidase into a Laccase Acs Catalysis, 2022
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6T66
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![BU of 6t66 by Molmil](/molmil-images/mine/6t66) | Crystal structure of the Vibrio cholerae replicative helicase (DnaB) with GDP-AlF4 | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Replicative DNA helicase, ... | Authors: | Legrand, P, Quevillon-Cheruel, S, Li de la Sierra-Gallay, I, Walbott, H. | Deposit date: | 2019-10-17 | Release date: | 2021-04-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.9 Å) | Cite: | Study of the DnaB:DciA interplay reveals insights into the primary mode of loading of the bacterial replicative helicase. Nucleic Acids Res., 49, 2021
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3TGQ
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![BU of 3tgq by Molmil](/molmil-images/mine/3tgq) | Crystal structure of unliganded HIV-1 clade B strain YU2 gp120 core | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 YU2 gp120 | Authors: | Kwon, Y.D, Kwong, P.D. | Deposit date: | 2011-08-17 | Release date: | 2012-04-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Unliganded HIV-1 gp120 core structures assume the CD4-bound conformation with regulation by quaternary interactions and variable loops. Proc.Natl.Acad.Sci.USA, 109, 2012
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6U7Q
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![BU of 6u7q by Molmil](/molmil-images/mine/6u7q) | NMR solution structure of SFTI-R10 | Descriptor: | GLY-ARG-CYS-THR-LYS-SER-ILE-PRO-PRO-ARG-CYS-PHE-PRO-ASP inhibitor | Authors: | White, A.M, Harvey, P.J, Durek, T, Craik, D.J. | Deposit date: | 2019-09-03 | Release date: | 2020-04-22 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides. Angew.Chem.Int.Ed.Engl., 59, 2020
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6U24
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![BU of 6u24 by Molmil](/molmil-images/mine/6u24) | NMR solution structure of triazole bridged SFTI-1 | Descriptor: | 1-methyl-1H-1,2,3-triazole, GLY-ARG-ALA-THR-LYS-SER-ILE-PRO-PRO-ILE-ALA-PHE-PRO-ASP | Authors: | White, A.M, Harvey, P.J, Durek, T, Craik, D.J. | Deposit date: | 2019-08-19 | Release date: | 2020-07-01 | Last modified: | 2020-07-15 | Method: | SOLUTION NMR | Cite: | Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides. Angew.Chem.Int.Ed.Engl., 59, 2020
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3TH2
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![BU of 3th2 by Molmil](/molmil-images/mine/3th2) | Mg2+ Is Required for Optimal Folding of the Gamma-Carboxyglutamic Acid (Gla) Domains of Vitamin K-Dependent Clotting Factors At Physiological Ca2+ | Descriptor: | BENZAMIDINE, CALCIUM ION, CHLORIDE ION, ... | Authors: | Vadivel, K, Agah, S, Cascio, D, Padmanabhan, K, Bajaj, S.P. | Deposit date: | 2011-08-18 | Release date: | 2012-08-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Mg2+ Is Required for Optimal Folding of the Gamma-Carboxyglutamic Acid (Gla)
Domains of Vitamin K-Dependent Clotting Factors At Physiological Ca2+ To be Published
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4NJE
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![BU of 4nje by Molmil](/molmil-images/mine/4nje) | Crystal structure of Pyrococcus furiosus L-asparaginase with ligand | Descriptor: | ASPARTIC ACID, L-asparaginase | Authors: | Sharma, P, Tomar, R, Singh, S, Yadav, S.P.S, Ashish, Kundu, B. | Deposit date: | 2013-11-09 | Release date: | 2014-12-10 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural and functional insights into an archaeal L-asparaginase obtained through the linker-less assembly of constituent domains. Acta Crystallogr.,Sect.D, 70, 2014
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6TY1
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![BU of 6ty1 by Molmil](/molmil-images/mine/6ty1) | Crystal structure of the haemagglutinin mutant (Gln226Leu, Gly228Ser) from an H10N7 seal influenza virus isolated in Germany in complex with human receptor analogue 6'-SLN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, Hemagglutinin HA2, ... | Authors: | Zhang, J, Xiong, X, Purkiss, A, Walker, P, Gamblin, S, Skehel, J.J. | Deposit date: | 2020-01-15 | Release date: | 2020-10-21 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Hemagglutinin Traits Determine Transmission of Avian A/H10N7 Influenza Virus between Mammals. Cell Host Microbe, 28, 2020
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6U4X
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![BU of 6u4x by Molmil](/molmil-images/mine/6u4x) | Crystal structure of Equine Serum Albumin complex with ibuprofen | Descriptor: | IBUPROFEN, SULFATE ION, Serum albumin, ... | Authors: | Czub, M.P, Handing, K.B, Venkataramany, B.S, Steen, E.H, Shabalin, I.G, Satchell, K.J, Joachimiak, A, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2019-08-26 | Release date: | 2019-09-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Albumin-Based Transport of Nonsteroidal Anti-Inflammatory Drugs in Mammalian Blood Plasma. J.Med.Chem., 63, 2020
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3TEN
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![BU of 3ten by Molmil](/molmil-images/mine/3ten) | Holo form of carbon disulfide hydrolase | Descriptor: | CS2 hydrolase, ZINC ION | Authors: | Smeulders, M.J, Barends, T.R.M.B, Pol, A, Scherer, A, Zandvoort, M.H, Udvarhelyi, A, Khadem, A, Menzel, A, Hermans, J, Shoeman, R.L, Wessels, H.J.C.T, van den Heuvel, L.P, Russ, L, Schlichting, I, Jetten, M.S.M, Op den Camp, H.J.M. | Deposit date: | 2011-08-15 | Release date: | 2011-10-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Evolution of a new enzyme for carbon disulphide conversion by an acidothermophilic archaeon. Nature, 478, 2011
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2E80
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6U7U
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![BU of 6u7u by Molmil](/molmil-images/mine/6u7u) | NMR solution structure of triazole bridged matriptase inhibitor | Descriptor: | 1-methyl-1H-1,2,3-triazole, GLY-ARG-ALA-THR-LYS-SER-ILE-PRO-PRO-ARG-ALA-PHE-PRO-ASP | Authors: | White, A.M, Harvey, P.J, Durek, T, Craik, D.J. | Deposit date: | 2019-09-03 | Release date: | 2020-04-22 | Last modified: | 2020-07-15 | Method: | SOLUTION NMR | Cite: | Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides. Angew.Chem.Int.Ed.Engl., 59, 2020
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