6GJU
 
 | | human NBD1 of CFTR in complex with nanobodies T2a and T4 | | Descriptor: | Cystic fibrosis transmembrane conductance regulator, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Sigoillot, M, Overtus, M, Grodecka, M, Scholl, D, Garcia-Pino, A, Laeremans, T, He, L, Pardon, E, Hildebrandt, E, Urbatsch, I, Steyaert, J, Riordan, J.R, Govaerts, C. | | Deposit date: | 2018-05-17 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Domain-interface dynamics of CFTR revealed by stabilizing nanobodies.
Nat Commun, 10, 2019
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6GK6
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4CPZ
 | | Structure of the Neuraminidase from the B/Lyon/CHU/15.216/2011 virus in complex with Zanamivir | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Vachieri, S.G, Collins, P.J, Escuret, V, Casalegno, J.S, Cattle, N, Ferraris, O, Sabatier, M, Frobert, E, Caro, V, Skehel, J.J, Gamblin, S.J, Valla, F, Valette, M, Ottmann, M, McCauley, J.W, Daniels, R.S, Lina, B. | | Deposit date: | 2014-02-09 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A Novel I221 L Substitution in Neuraminidase Confers High Level Resistance to Oseltamivir in Influenza B Viruses.
J.Infect.Dis., 210, 2014
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6GOB
 | | X-ray structure of the adduct formed upon reaction of lysozyme with a Pd(II) complex bearing N,N-pyridylbenzimidazole derivative with an alkylated sulphonate side chain | | Descriptor: | CHLORIDE ION, Lysozyme C, N,N-pyridylbenzimidazole derivative-Pd complex, ... | | Authors: | Merlino, A, Ferraro, G. | | Deposit date: | 2018-06-01 | | Release date: | 2018-07-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Exploring the interactions between model proteins and Pd(ii) or Pt(ii) compounds bearing charged N,N-pyridylbenzimidazole bidentate ligands by X-ray crystallography.
Dalton Trans, 47, 2018
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6GJ8
 | | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH BI 2852 | | Descriptor: | (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | | Deposit date: | 2018-05-16 | | Release date: | 2019-07-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Drugging an undruggable pocket on KRAS.
Proc.Natl.Acad.Sci.USA, 116, 2019
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4CG0
 | | Savinase crystal structures for combined single crystal diffraction and powder diffraction analysis | | Descriptor: | CALCIUM ION, SODIUM ION, SUBTILISIN SAVINASE | | Authors: | Frankaer, C.G, Moroz, O.V, Turkenburg, J.P, Aspmo, S.I, Thymark, M, Friis, E.P, Stahla, K, Nielsen, J.E, Wilson, K.S, Harris, P. | | Deposit date: | 2013-11-19 | | Release date: | 2014-04-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Analysis of an Industrial Production Suspension of Bacillus Lentus Subtilisin Crystals by Powder Diffraction: A Powerful Quality-Control Tool.
Acta Crystallogr.,Sect.D, 70, 2014
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6GOJ
 | | X-ray structure of the adduct formed upon reaction of lysozyme with a Pt(II) complex bearing N,N-pyridylbenzimidazole derivative with an alkylated triphenylphosphonium cation | | Descriptor: | CHLORIDE ION, Lysozyme C, NITRATE ION, ... | | Authors: | Merlino, A, Ferraro, G. | | Deposit date: | 2018-06-01 | | Release date: | 2018-07-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Exploring the interactions between model proteins and Pd(ii) or Pt(ii) compounds bearing charged N,N-pyridylbenzimidazole bidentate ligands by X-ray crystallography.
Dalton Trans, 47, 2018
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4CPQ
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate | | Authors: | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-02-08 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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3PHV
 | | X-RAY ANALYSIS OF HIV-1 PROTEINASE AT 2.7 ANGSTROMS RESOLUTION CONFIRMS STRUCTURAL HOMOLOGY AMONG RETROVIRAL ENZYMES | | Descriptor: | UNLIGANDED HIV-1 PROTEASE | | Authors: | Lapatto, R, Blundell, T.L, Hemmings, A, Wilderspin, A, Wood, S.P, Danley, D.E, Geoghegan, K.F, Hawrylik, S.J, Hobart, P.M. | | Deposit date: | 1991-11-04 | | Release date: | 1992-01-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | X-ray analysis of HIV-1 proteinase at 2.7 A resolution confirms structural homology among retroviral enzymes.
Nature, 342, 1989
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6GQZ
 | | Petrobactin-binding engineered lipocalin without ligand | | Descriptor: | Neutrophil gelatinase-associated lipocalin | | Authors: | Skerra, A, Eichinger, A. | | Deposit date: | 2018-06-08 | | Release date: | 2018-08-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Reprogramming Human Siderocalin To Neutralize Petrobactin, the Essential Iron Scavenger of Anthrax Bacillus.
Angew. Chem. Int. Ed. Engl., 57, 2018
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4CH1
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4CPT
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate | | Authors: | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-02-08 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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7F49
 | | von Willebrand factor (VWF) A1 domain with BT-100 aptamer RNA | | Descriptor: | BT-100, GLYCEROL, von Willebrand factor | | Authors: | Zhu, S. | | Deposit date: | 2021-06-18 | | Release date: | 2021-07-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | The development and characterization of a long acting anti-thrombotic von Willebrand factor (VWF) aptamer
J Thromb Haemost., 18, 2020
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7EOW
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4CRG
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide, COAGULATION FACTOR XI, GLYCEROL, ... | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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3PWC
 | | Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor | | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | | Deposit date: | 2010-12-08 | | Release date: | 2011-12-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
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3PGI
 | | Endothiapepsin in complex with a fragment | | Descriptor: | Endothiapepsin, GLYCEROL, N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-02 | | Release date: | 2011-10-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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7F09
 | | Crystal structure of the HLH-Lz domain of human TFE3 | | Descriptor: | 1,2-ETHANEDIOL, Transcription factor E3, ZINC ION | | Authors: | Yang, G, Li, P, Liu, Z, Wu, S, Zhuang, C, Qiao, H, Fang, P, Wang, J. | | Deposit date: | 2021-06-03 | | Release date: | 2021-07-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for the dimerization mechanism of human transcription factor E3.
Biochem.Biophys.Res.Commun., 569, 2021
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4F74
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4F1A
 | | Human Insulin | | Descriptor: | CHLORIDE ION, Insulin A chain, Insulin B chain, ... | | Authors: | Favero-Retto, M.P, Palmieri, L.C, Lima, L.M.T.R. | | Deposit date: | 2012-05-06 | | Release date: | 2013-05-08 | | Last modified: | 2013-12-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural meta-analysis of regular human insulin in pharmaceutical formulations.
Eur J Pharm Biopharm, 85, 2013
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4F1F
 | | Human Insulin | | Descriptor: | CHLORIDE ION, Insulin A chain, Insulin B chain, ... | | Authors: | Favero-Retto, M.P, Palmieri, L.C, Lima, L.M.T.R. | | Deposit date: | 2012-05-06 | | Release date: | 2013-05-08 | | Last modified: | 2013-12-18 | | Method: | X-RAY DIFFRACTION (1.684 Å) | | Cite: | Structural meta-analysis of regular human insulin in pharmaceutical formulations.
Eur J Pharm Biopharm, 85, 2013
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7F3H
 | | Crystal structure of cytochrome P450DA heme domain | | Descriptor: | Bifunctional cytochrome P450/NADPH--P450 reductase, PROTOPORPHYRIN IX CONTAINING FE, SERINE, ... | | Authors: | Wan, N.W. | | Deposit date: | 2021-06-16 | | Release date: | 2021-07-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Directed evolution of cytochrome P450DA hydroxylase activity for stereoselective biohydroxylation
Catalysis Science And Technology, 12, 2022
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4F1J
 | | Crystal structure of the MG2+ loaded VWA domain of plasmodium falciparum trap protein | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Pihlajamaa, T, Knuuti, J, Kajander, T, Sharma, A, Permi, P. | | Deposit date: | 2012-05-07 | | Release date: | 2013-01-30 | | Last modified: | 2013-05-22 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure of Plasmodium falciparum TRAP (thrombospondin-related anonymous protein) A domain highlights distinct features in apicomplexan von Willebrand factor A homologues.
Biochem.J., 450, 2013
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4F8F
 | | Human Insulin | | Descriptor: | CHLORIDE ION, Insulin A chain, Insulin B chain, ... | | Authors: | Favero-Retto, M.P, Palmieri, L.C, Lima, L.M.T.R. | | Deposit date: | 2012-05-17 | | Release date: | 2013-05-22 | | Last modified: | 2013-12-18 | | Method: | X-RAY DIFFRACTION (1.676 Å) | | Cite: | Structural meta-analysis of regular human insulin in pharmaceutical formulations.
Eur J Pharm Biopharm, 85, 2013
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3Q2L
 | | Mouse E-cadherin EC1-2 V81D mutant | | Descriptor: | CALCIUM ION, Cadherin-1, PENTAETHYLENE GLYCOL | | Authors: | Harrison, O.J, Jin, X, Shapiro, L. | | Deposit date: | 2010-12-20 | | Release date: | 2011-02-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The extracellular architecture of adherens junctions revealed by crystal structures of type I cadherins.
Structure, 19, 2011
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