7C3I
 
 | | Structure of L-lysine oxidase D212A/D315A | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Kitagawa, M, Matsumoto, Y, Inagaki, K, Imada, K. | | Deposit date: | 2020-05-12 | | Release date: | 2020-09-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis of strict substrate recognition of l-lysine alpha-oxidase from Trichoderma viride.
Protein Sci., 29, 2020
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6TKH
 | | Tsetse thrombin inhibitor in complex with human alpha-thrombin - orthorhombic form at 7keV | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, SODIUM ION, ... | | Authors: | Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B. | | Deposit date: | 2019-11-28 | | Release date: | 2020-11-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates.
Cell Chem Biol, 28, 2021
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5M0S
 | | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | | Descriptor: | CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, GLYCEROL, ... | | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | | Deposit date: | 2016-10-05 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators.
J. Med. Chem., 60, 2017
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6TA0
 | | Human NAMPT in complex with nicotinic acid and phosphoribosyl pyrophosphate | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, GLYCEROL, NICOTINIC ACID, ... | | Authors: | Houry, D, Raasakka, A, Kursula, P, Ziegler, M. | | Deposit date: | 2019-10-29 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Identification of structural determinants of NAMPT activity and substrate selectivity
To Be Published
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5LRL
 | | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003492875 | | Descriptor: | 2-azanyl-5-chloranyl-~{N}-[(9~{R})-4-(1~{H}-imidazo[4,5-c]pyridin-2-yl)-9~{H}-fluoren-9-yl]pyrimidine-4-carboxamide, Heat shock protein HSP 90-alpha | | Authors: | Vallee, F, Dupuy, A. | | Deposit date: | 2016-08-19 | | Release date: | 2017-08-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations.
J.Chem.Inf.Model., 59, 2019
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7C67
 | | Crystal structure of beta-glycosides-binding protein of ABC transporter in a closed state bound to cellotriose | | Descriptor: | 1,2-ETHANEDIOL, CARBONATE ION, CHLORIDE ION, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-21 | | Release date: | 2020-10-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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6TL3
 | | Crystal structure of an Estrogen Receptor alpha 8-mer phosphopeptide in complex with 14-3-3sigma stabilized by a Pyrrolidone1 derivative | | Descriptor: | 14-3-3 protein sigma, 5-[(2~{S},3~{R})-3-[(~{R})-azanyl(phenyl)methyl]-2-(4-nitrophenyl)-4,5-bis(oxidanylidene)pyrrolidin-1-yl]-2-oxidanyl-benzoic acid, Estrogen receptor | | Authors: | Andrei, S.A, Bosica, F, Ottmann, C, O'Mahony, G. | | Deposit date: | 2019-11-30 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.455 Å) | | Cite: | Design of Drug-Like Protein-Protein Interaction Stabilizers Guided By Chelation-Controlled Bioactive Conformation Stabilization.
Chemistry, 26, 2020
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5M17
 | | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-1,2-dideoxymannose | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Glycosyl hydrolase family 71, ... | | Authors: | Petricevic, M, Sobala, L.F, Fernandes, P.Z, Raich, L, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | | Deposit date: | 2016-10-07 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Contribution of Shape and Charge to the Inhibition of a Family GH99 endo-alpha-1,2-Mannanase.
J. Am. Chem. Soc., 139, 2017
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6TAB
 | | Bd0314 DslA wild-type form 2 | | Descriptor: | SLT domain-containing protein, SULFATE ION | | Authors: | Lovering, A.L, Harding, C.J. | | Deposit date: | 2019-10-29 | | Release date: | 2020-07-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | A lysozyme with altered substrate specificity facilitates prey cell exit by the periplasmic predator Bdellovibrio bacteriovorus.
Nat Commun, 11, 2020
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6TLB
 | | Plasmodium falciparum lipocalin (PF3D7_0925900) | | Descriptor: | GLYCEROL, SODIUM ION, Serine/threonine protein kinase | | Authors: | Burda, P.C, Crosskey, T.D, Lauk, K, Wilmanns, M, Gilberger, T.W. | | Deposit date: | 2019-12-02 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | SOLUTION SCATTERING (2.85 Å), X-RAY DIFFRACTION | | Cite: | Structure-Based Identification and Functional Characterization of a Lipocalin in the Malaria Parasite Plasmodium falciparum.
Cell Rep, 31, 2020
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5LRM
 | | Structure of di-zinc MCR-1 in P41212 space group | | Descriptor: | GLYCEROL, ZINC ION, phosphatidylethanolamine transferase Mcr-1 | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2016-08-19 | | Release date: | 2016-12-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1.
Sci Rep, 7, 2017
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6TLQ
 | | ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand Glenmark | | Descriptor: | 4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid, CHOLESTEROL, GLYCEROL, ... | | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2019-12-03 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.761 Å) | | Cite: | Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Proc.Natl.Acad.Sci.USA, 118, 2021
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5LRT
 | | Structure of the Deamidase-Depupylase Dop of the Prokaryotic Ubiquitin-like Modification Pathway in Complex with ADP and Phosphate | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DI(HYDROXYETHYL)ETHER, Depupylase, ... | | Authors: | Bolten, M, Vahlensieck, C, Lipp, C, Leibundgut, M, Ban, N, Weber-Ban, E. | | Deposit date: | 2016-08-19 | | Release date: | 2017-02-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Depupylase Dop Requires Inorganic Phosphate in the Active Site for Catalysis.
J. Biol. Chem., 292, 2017
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7C6F
 | | Crystal structure of beta-glycosides-binding protein (W177X) of ABC transporter in an open state | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-21 | | Release date: | 2020-09-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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6TAI
 | | Crystal structure of Escherichia coli Orotate Phosphoribosyltransferase with an empty active site at 1.55 Angstrom resolution | | Descriptor: | ACETATE ION, GLYCEROL, Orotate phosphoribosyltransferase | | Authors: | Navas-Yuste, S, Lopez-Estepa, M, Gomez, S, Fernandez, F.J, Vega, M.C. | | Deposit date: | 2019-10-29 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.551 Å) | | Cite: | Elucidating the Catalytic Reaction Mechanism of Orotate Phosphoribosyltransferase by Means of X-ray Crystallography and Computational Simulations
Acs Catalysis, 10, 2020
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7C6M
 | | Crystal structure of beta-glycosides-binding protein (W177X) of ABC transporter in a closed state bound to cellotetraose (Form I) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-21 | | Release date: | 2020-09-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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6TLY
 | | Crystal structure of the unconventional kinetochore protein Bodo saltans KKT2 central domain | | Descriptor: | CHLORIDE ION, Protein kinase, putative, ... | | Authors: | Marciano, G, Nerusheva, O, Ishii, M, Akiyoshi, B. | | Deposit date: | 2019-12-03 | | Release date: | 2019-12-25 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Kinetoplastid kinetochore proteins KKT2 and KKT3 have unique centromere localization domains.
J.Cell Biol., 220, 2021
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7C71
 | | Crystal structure of beta-glycosides-binding protein (E117A) of ABC transporter in an open state | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, SULFITE ION, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-22 | | Release date: | 2020-09-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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6TAO
 | | The cytotoxin MakE from Vibrio cholerae | | Descriptor: | NICKEL (II) ION, Non-hemolytic enterotoxin lytic component L1, SULFATE ION | | Authors: | Persson, K, Nagampalli, R, Heidler, T, Wai, S.N. | | Deposit date: | 2019-10-30 | | Release date: | 2020-11-18 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | A tripartite cytolytic toxin formed by Vibrio cholerae proteins with flagellum-facilitated secretion.
Proc.Natl.Acad.Sci.USA, 118, 2021
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5M1K
 | | Crystal structure of the large terminase nuclease from thermophilic phage G20c with bound Magnesium | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, Phage terminase large subunit, ... | | Authors: | Xu, R.G, Jenkins, H.T, Chechik, M, Blagova, E.V, Greive, S.J, Antson, A.A. | | Deposit date: | 2016-10-09 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Viral genome packaging terminase cleaves DNA using the canonical RuvC-like two-metal catalysis mechanism.
Nucleic Acids Res., 45, 2017
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7C6Y
 | | Crystal structure of beta-glycosides-binding protein (W41A) of ABC transporter in an open state (Form II) | | Descriptor: | 1,2-ETHANEDIOL, CARBON DIOXIDE, CHLORIDE ION, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-22 | | Release date: | 2020-09-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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5M1P
 | | Crystal structure of the large terminase nuclease from thermophilic phage G20c with bound Calcium | | Descriptor: | CALCIUM ION, Terminase large subunit | | Authors: | Xu, R.G, Jenkins, H.T, Chechik, M, Blagova, E.V, Greive, S.J, Antson, A.A. | | Deposit date: | 2016-10-09 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Viral genome packaging terminase cleaves DNA using the canonical RuvC-like two-metal catalysis mechanism.
Nucleic Acids Res., 45, 2017
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7C87
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6TBD
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6TBI
 | | Structure of a beta galactosidase with inhibitor | | Descriptor: | (1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol, ACETATE ION, Beta-galactosidase, ... | | Authors: | Offen, W, Davies, G. | | Deposit date: | 2019-11-01 | | Release date: | 2020-08-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Mechanistic Insights into the Chaperoning of Human Lysosomal-Galactosidase Activity: Highly Functionalized Aminocyclopentanes and C -5a-Substituted Derivatives of 4- epi -Isofagomine.
Molecules, 25, 2020
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