4TN1
 
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6UYM
 | | Structure of Hepatitis C Virus Envelope Glycoprotein E2mc3-v6 redesigned core from genotype 1a bound to broadly neutralizing antibody AR3C | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein E2, ... | | Authors: | Tzarum, N, Wilson, I.A, Zhu, J. | | Deposit date: | 2019-11-13 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.848 Å) | | Cite: | Proof of concept for rational design of hepatitis C virus E2 core nanoparticle vaccines.
Sci Adv, 6, 2020
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7NLJ
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7NMM
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6UYF
 | | Structure of Hepatitis C Virus Envelope Glycoprotein E2mc3-v1 redesigned core from genotype 6a bound to broadly neutralizing antibody AR3B | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein E2, ... | | Authors: | Tzarum, N, Wilson, I.A, Zhu, J. | | Deposit date: | 2019-11-13 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Proof of concept for rational design of hepatitis C virus E2 core nanoparticle vaccines.
Sci Adv, 6, 2020
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5B0S
 | | Beta-1,2-Mannobiose phosphorylase from Listeria innocua - beta-1,2-mannotriose complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, Lin0857 protein, ... | | Authors: | Tsuda, T, Arakawa, T, Fushinobu, S. | | Deposit date: | 2015-11-02 | | Release date: | 2015-12-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Characterization and crystal structure determination of beta-1,2-mannobiose phosphorylase from Listeria innocua
Febs Lett., 589, 2015
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6BC0
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6FE7
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-356 | | Descriptor: | (4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-29 | | Release date: | 2019-04-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-356
To be published
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5CYP
 | | GTPase domain of Septin 9 in complex with GTP-gamma-S | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, MAGNESIUM ION, Septin-9 | | Authors: | Matos, S.S, Leonardo, D.A, Pereira, H.M, Horjales, E, Araujo, A.P.U, Garratt, R.C. | | Deposit date: | 2015-07-30 | | Release date: | 2016-08-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.893 Å) | | Cite: | A complete compendium of crystal structures for the human SEPT3 subgroup reveals functional plasticity at a specific septin interface
Iucrj, 2020
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4TMV
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4TMT
 | | Translation initiation factor eIF5B (517-858) mutant D533A from C. thermophilum, bound to GTPgammaS | | Descriptor: | 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, ... | | Authors: | Kuhle, B, Ficner, R. | | Deposit date: | 2014-06-02 | | Release date: | 2014-09-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | A monovalent cation acts as structural and catalytic cofactor in translational GTPases.
Embo J., 33, 2014
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7YSQ
 | | GTPgammaS Tube decorated with kinesin | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, Tubulin alpha chain, ... | | Authors: | Zhou, J, Wang, H.-W. | | Deposit date: | 2022-08-12 | | Release date: | 2023-10-18 | | Method: | ELECTRON MICROSCOPY (6.8 Å) | | Cite: | Structural insights into the mechanism of GTP initiation of microtubule assembly.
Nat Commun, 14, 2023
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7YSR
 | | GTPgammaS MT decorated with kinesin | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, Tubulin alpha chain, ... | | Authors: | Zhou, J, Wang, H.-W. | | Deposit date: | 2022-08-12 | | Release date: | 2023-10-18 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Structural insights into the mechanism of GTP initiation of microtubule assembly.
Nat Commun, 14, 2023
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3SEC
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6UYG
 | | Structure of Hepatitis C Virus Envelope Glycoprotein E2c3 core from genotype 6a bound to broadly neutralizing antibody AR3A and non neutralizing antibody E1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein E2, ... | | Authors: | Tzarum, N, Wilson, I.A, Zhu, J. | | Deposit date: | 2019-11-13 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.375 Å) | | Cite: | Proof of concept for rational design of hepatitis C virus E2 core nanoparticle vaccines.
Sci Adv, 6, 2020
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6FGY
 | | Crystal Structure of Human BACE-1 in Complex with amino-1,4-oxazine compound 4 | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.-M, Bourgier, E. | | Deposit date: | 2018-01-11 | | Release date: | 2018-06-06 | | Last modified: | 2018-06-20 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of amino-1,4-oxazines as potent BACE-1 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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6BCB
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6G95
 | | Crystal structure of Ebolavirus glycoprotein in complex with thioridazine | | Descriptor: | 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Zhao, Y, Ren, J, Fry, E.E, Xiao, J, Townsend, A.R, Stuart, D.I. | | Deposit date: | 2018-04-10 | | Release date: | 2018-05-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structures of Ebola Virus Glycoprotein Complexes with Tricyclic Antidepressant and Antipsychotic Drugs.
J. Med. Chem., 61, 2018
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5ZND
 | | 8-mer nanotube derived from 24-mer rHuHF nanocage | | Descriptor: | Ferritin heavy chain | | Authors: | Wang, W.M, Wang, L.L, Zang, J.C, Chen, H, Zhao, G.H, Wang, H.F. | | Deposit date: | 2018-04-09 | | Release date: | 2018-11-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Selective Elimination of the Key Subunit Interfaces Facilitates Conversion of Native 24-mer Protein Nanocage into 8-mer Nanorings.
J. Am. Chem. Soc., 140, 2018
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6THQ
 | | Crystal structure of branched-chain aminotransferase from thermophilic archaea Thermoproteus uzoniensis with norvaline | | Descriptor: | 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-PENTANOIC ACID, Branched-chain-amino-acid aminotransferase, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Boyko, K.M, Nikolaeva, A.Y, Bezsudnova, E.Y, Popov, V.O. | | Deposit date: | 2019-11-21 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Three-Dimensional Structure of Branched-Chain Amino Acid Transaminase from Thermoproteus uzoniensis in Complex with L-Norvaline
Crystallography Reports, 2020
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6FZJ
 | | PPAR gamma mutant complex | | Descriptor: | (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid, CHLORIDE ION, IODIDE ION, ... | | Authors: | Rochel, N. | | Deposit date: | 2018-03-14 | | Release date: | 2019-02-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.011 Å) | | Cite: | Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors.
Nat Commun, 10, 2019
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7N4S
 | | Bruton's tyrosine kinase in complex with compound 65 | | Descriptor: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2021-06-04 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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7N4R
 | | Bruton's tyrosine kinase in complex with compound 21 | | Descriptor: | DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2021-06-04 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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7N4Q
 | | Bruton's tyrosine kinase in complex with compound 45 | | Descriptor: | (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2021-06-04 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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5I2N
 | | Structure of the human GluN1/GluN2A LBD in complex with N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (compound 29) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, GLUTAMIC ACID, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2016-02-09 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
J.Med.Chem., 59, 2016
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