6YCE
| Structure the bromelain protease from Ananas comosus with a thiomethylated active cysteine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FBSB, ISOPROPYL ALCOHOL, ... | Authors: | Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F. | Deposit date: | 2020-03-18 | Release date: | 2020-11-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity. Sci Rep, 10, 2020
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6P4C
| HyHEL10 Fab carrying four heavy chain mutations (HyHEL10-4x): L4F, Y33H, S56N, and Y58F | Descriptor: | CHLORIDE ION, HyHEL10 Fab heavy chain, HyHEL10 Fab light chain | Authors: | Langley, D.B, Christ, D. | Deposit date: | 2019-05-27 | Release date: | 2020-05-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Conformational diversity facilitates antibody mutation trajectories and discrimination between foreign and self-antigens. Proc.Natl.Acad.Sci.USA, 117, 2020
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6P4B
| HyHEL10 fab variant HyHEL10-4x (heavy chain mutations L4F, Y33H, S56N, and Y58F) bound to hen egg lysozyme variant HEL2x-flex (mutations R21Q, R73E, C76S, and C94S) | Descriptor: | CHLORIDE ION, HyHEL10 Fab heavy chain, HyHEL10 Fab light chain, ... | Authors: | Langley, D.B, Christ, D. | Deposit date: | 2019-05-27 | Release date: | 2020-05-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Conformational diversity facilitates antibody mutation trajectories and discrimination between foreign and self-antigens. Proc.Natl.Acad.Sci.USA, 117, 2020
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6MZ2
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6N0U
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6N3J
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6MLL
| Crystal structure of KPC-2 with compound 7 | Descriptor: | 1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2018-09-27 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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6MNG
| 4738 TCR bound to IAb Padi4 | Descriptor: | 4738 TCR alpha chain, 4738 TCR beta chain, H-2 class II histocompatibility antigen, ... | Authors: | Blevins, S.J, Stadinski, B.D, Huseby, E.S. | Deposit date: | 2018-10-01 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.662 Å) | Cite: | A temporal thymic selection switch and ligand binding kinetics constrain neonatal Foxp3+Tregcell development. Nat.Immunol., 20, 2019
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6YDG
| X-ray structure of LPMO | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Auxiliary activity 9, CHLORIDE ION, ... | Authors: | Tandrup, T, Tryfona, T, Frandsen, K.E.H, Johansen, K.S, Dupree, P, Lo Leggio, L. | Deposit date: | 2020-03-20 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Oligosaccharide Binding and Thermostability of Two Related AA9 Lytic Polysaccharide Monooxygenases. Biochemistry, 59, 2020
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6MNP
| Crystal structure of KPC-2 with compound 6 | Descriptor: | 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2018-10-02 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.202 Å) | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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4URK
| PI3Kg in complex with AZD6482 | Descriptor: | 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | Authors: | Giordanetto, F, Barlaam, B, Berglund, S, Edman, K, Karlsson, O, Lindberg, J, Nylander, S, Inghardt, T. | Deposit date: | 2014-06-30 | Release date: | 2014-10-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of 9-(1-Phenoxyethyl)-2-Morpholino-4-Oxo-Pyrido[1, 2-A]Pyrimidine-7-Carboxamides as Oral Pi3Kbeta Inhibitors, Useful as Antiplatelet Agents. Bioorg.Med.Chem.Lett., 24, 2014
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6MR9
| E. coli DHFR complex with a reaction intermediate | Descriptor: | (6S)-5,6,7,8-TETRAHYDROFOLATE, CHLORIDE ION, Dihydrofolate reductase, ... | Authors: | Cao, H, Rodrigues, J, Benach, J, Frommelt, A, Morisco, L, Koss, J, Shakhnovich, E, Skolnick, J. | Deposit date: | 2018-10-12 | Release date: | 2019-05-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Time-resolved x-ray crystallography capture of a slow reaction tetrahydrofolate intermediate. Struct Dyn., 6, 2019
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6MX6
| The Prp8 intein of Cryptococcus neoformans | Descriptor: | Pre-mRNA-processing-splicing factor 8 | Authors: | Li, Z, Li, H. | Deposit date: | 2018-10-30 | Release date: | 2019-10-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.749 Å) | Cite: | Spliceosomal Prp8 intein at the crossroads of protein and RNA splicing. Plos Biol., 17, 2019
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6N3D
| Structure of HIV Tat-specific factor 1 U2AF Homology Motif (APO-State) | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Loerch, S, Jenkins, J.L, Kielkopf, C.L. | Deposit date: | 2018-11-15 | Release date: | 2019-01-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | The pre-mRNA splicing and transcription factor Tat-SF1 is a functional partner of the spliceosome SF3b1 subunit via a U2AF homology motif interface. J. Biol. Chem., 294, 2019
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6N2K
| Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | Descriptor: | 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Vigers, G.P. | Deposit date: | 2018-11-13 | Release date: | 2018-12-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity. ACS Med Chem Lett, 9, 2018
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6N3P
| Crosslinked AcpP=FabZ complex from E. coli Type II FAS | Descriptor: | 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ, Acyl carrier protein, N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide | Authors: | Smith, J.L, Dodge, G.J. | Deposit date: | 2018-11-15 | Release date: | 2019-03-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural and dynamical rationale for fatty acid unsaturation inEscherichia coli. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5WDE
| Crystal structure of the KIFC3 motor domain in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIFC3, MAGNESIUM ION, ... | Authors: | Shen, Y, Tempel, W, Landry, R, Arrowsmith, C.H, Edwards, A.M, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2017-07-05 | Release date: | 2017-08-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis of small molecule ATPase inhibition of a human mitotic kinesin motor protein. Sci Rep, 7, 2017
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6MRF
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6N7L
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6MTG
| A Single Reactive Noncanonical Amino Acid is Able to Dramatically Stabilize Protein Structure | Descriptor: | DI(HYDROXYETHYL)ETHER, FORMIC ACID, GLYCEROL, ... | Authors: | Li, J.C, Nasertorabi, F, Xuan, W, Han, G.W, Stevens, R.C, Schultz, P.G. | Deposit date: | 2018-10-19 | Release date: | 2019-06-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A Single Reactive Noncanonical Amino Acid Is Able to Dramatically Stabilize Protein Structure. Acs Chem.Biol., 14, 2019
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6MJS
| Azurin 122W/124W/126Re | Descriptor: | (1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I), Azurin, COPPER (II) ION | Authors: | Takematsu, K, Zalis, S, Gray, H.B, Vlcek, A, Winkler, J.R, Williamson, H, Kaiser, J.T, Heyda, J, Hollas, D. | Deposit date: | 2018-09-21 | Release date: | 2019-02-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Two Tryptophans Are Better Than One in Accelerating Electron Flow through a Protein. ACS Cent Sci, 5, 2019
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6MVO
| HCV NS5B 1A Y316 bound to Compound 49 | Descriptor: | 6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase, SULFATE ION | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | Deposit date: | 2018-10-26 | Release date: | 2019-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor. J.Med.Chem., 62, 2019
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6N4M
| IDS-oxidized ADP-bound form of the nitrogenase Fe-protein from A. vinelandii | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, IRON/SULFUR CLUSTER, MAGNESIUM ION, ... | Authors: | Wenke, B.B, Spatzal, T, Rees, D.C. | Deposit date: | 2018-11-19 | Release date: | 2019-02-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Site-Specific Oxidation State Assignments of the Iron Atoms in the [4Fe:4S]2+/1+/0States of the Nitrogenase Fe-Protein. Angew. Chem. Int. Ed. Engl., 58, 2019
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6N3Z
| Crystal structure of an epoxide hydrolase from Trichoderma reesei in complex with inhibitor 4 | Descriptor: | Epoxide hydrolase TrEH, N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide | Authors: | de Oliveira, G.S, Adriani, P.P, Ribeiro, J.A, Morisseau, C, Hammock, B.D, Dias, M.V, Chambergo, F.S. | Deposit date: | 2018-11-16 | Release date: | 2019-11-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.238 Å) | Cite: | The molecular structure of an epoxide hydrolase from Trichoderma reesei in complex with urea or amide-based inhibitors. Int. J. Biol. Macromol., 129, 2019
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6MT4
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