6Q49
 
 | | CDK2 in complex with FragLite6 | | Descriptor: | 4-bromanyl-1~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6CQG
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6YS6
 | | Arabidopsis aspartate transcarbamoylase complex with PALA | | Descriptor: | GLYCEROL, N-(PHOSPHONACETYL)-L-ASPARTIC ACID, PYRB, ... | | Authors: | Ramon Maiques, S, Del Cano Ochoa, F, Bellin, L, Mohlmann, T. | | Deposit date: | 2020-04-21 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Mechanisms of feedback inhibition and sequential firing of active sites in plant aspartate transcarbamoylase.
Nat Commun, 12, 2021
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8SMH
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8SP1
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5VXS
 | | Crystal Structure Analysis of human CLYBL in apo form | | Descriptor: | CITRIC ACID, Citrate lyase subunit beta-like protein, mitochondrial | | Authors: | Shen, H. | | Deposit date: | 2017-05-24 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.954 Å) | | Cite: | The Human Knockout Gene CLYBL Connects Itaconate to Vitamin B12.
Cell, 171, 2017
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8AU6
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6CQN
 | | Crystal structure of F5 TCR -DR11-RQ13 peptide complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, F5 alpha chain, ... | | Authors: | Farenc, C, Gras, S, Rossjohn, J. | | Deposit date: | 2018-03-15 | | Release date: | 2018-06-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | CD4+T cell-mediated HLA class II cross-restriction in HIV controllers.
Sci Immunol, 3, 2018
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8STS
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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6Y1R
 | | Nb22-LBT | | Descriptor: | Nb22-LBT, SULFATE ION, TERBIUM(III) ION | | Authors: | Pompidor, G, Zimmermann, S, Loew, C, Schneider, T. | | Deposit date: | 2020-02-13 | | Release date: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Engineered nanobodies with a lanthanide binding motif for crystallographic phasing
To Be Published
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7QI1
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6Q4G
 | | CDK2 in complex with FragLite37 | | Descriptor: | 2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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7KHM
 | | Crystal structure of hDHHS20 bound to palmitoyl CoA | | Descriptor: | Isoform 4 of Palmitoyltransferase ZDHHC20, PHOSPHATE ION, Palmitoyl-CoA, ... | | Authors: | Lee, C.-J, Banerjee, A. | | Deposit date: | 2020-10-21 | | Release date: | 2022-02-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Bivalent recognition of fatty acyl-CoA by a human integral membrane palmitoyltransferase.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7QRG
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6CR0
 | | 1.55 A resolution structure of (S)-6-hydroxynicotine oxidase from Shinella HZN7 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (S)-6-hydroxynicotine oxidase, ACETATE ION, ... | | Authors: | Deay III, D, Lovell, S, Battaile, K.P, Petillo, P, Richter, M. | | Deposit date: | 2018-03-16 | | Release date: | 2018-03-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.548 Å) | | Cite: | Improving the kinetic parameters of nicotine oxidizing enzymes by homologous structure comparison and rational design
Arch.Biochem.Biophys., 2022
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8SME
 | | Structure of SPO1 phage Tad2 in apo state | | Descriptor: | Gp34.65 | | Authors: | Lu, A, Yirmiya, E, Leavitt, A, Avraham, C, Osterman, I, Garb, J, Antine, S.P, Mooney, S.E, Hobbs, S.J, Amitai, G, Sorek, R, Kranzusch, P.J. | | Deposit date: | 2023-04-26 | | Release date: | 2023-11-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Phages overcome bacterial immunity via diverse anti-defence proteins.
Nature, 625, 2024
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7QRE
 | | Structure of the hetero-tetramer complex between precursor membrane protein fragment (pr) and envelope protein (E) from tick-borne encephalitis virus | | Descriptor: | ACETATE ION, Envelope protein E, Genome polyprotein, ... | | Authors: | Vaney, M.C, Dellarole, M, Rey, F.A. | | Deposit date: | 2022-01-11 | | Release date: | 2022-05-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Evolution and activation mechanism of the flavivirus class II membrane-fusion machinery.
Nat Commun, 13, 2022
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6Y21
 | | Crystal structure of delta466-491 cystathionine beta-synthase from Toxoplasma gondii with L-Cystathionine | | Descriptor: | 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, Cystathionine beta-synthase | | Authors: | Fernandez-Rodriguez, C, Oyenarte, I, Conter, C, Gonzalez-Recio, I, Quintana, I, Martinez-Chantar, M, Astegno, A, Martinez-Cruz, L.A. | | Deposit date: | 2020-02-14 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Cystathionine Beta-synthase from Toxoplasma gondii with PLP-Cystathionine
To Be Published
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6PU5
 | | MicroED structure of proteinase K recorded on CetaD | | Descriptor: | CALCIUM ION, Proteinase K | | Authors: | Hattne, J, Martynowycz, M.W, Penzcek, P.A, Gonen, T. | | Deposit date: | 2019-07-17 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | ELECTRON CRYSTALLOGRAPHY (2.7 Å) | | Cite: | MicroED with the Falcon III direct electron detector.
Iucrj, 6, 2019
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8STV
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, ... | | Authors: | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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7QF0
 | | Crystal structure of the SARS-CoV-2 RBD in complex with the human antibody CV2.2325 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, CV2.2325 heavy chain, ... | | Authors: | Fernandez, I, Pederzoli, R, Rey, F.A. | | Deposit date: | 2021-12-03 | | Release date: | 2022-05-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Potent human broadly SARS-CoV-2-neutralizing IgA and IgG antibodies effective against Omicron BA.1 and BA.2.
J.Exp.Med., 219, 2022
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5FA5
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6Q4O
 | | Fusidic acid bound AcrB_I27A | | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl didecanoate, DARPIN, DECANE, ... | | Authors: | Tam, H.K, Pos, K.M. | | Deposit date: | 2018-12-06 | | Release date: | 2019-11-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB.
J.Mol.Biol., 432, 2020
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6HB0
 | | Crystal structure of MSMEG_1712 from Mycobacterium smegmatis | | Descriptor: | ABC transporter periplasmic-binding protein YtfQ, ZINC ION | | Authors: | Li, M, Mueller, C, Einsle, O, Jessen-Trefzer, C. | | Deposit date: | 2018-08-09 | | Release date: | 2019-05-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Detection and Characterization of a Mycobacterial L-Arabinofuranose ABC Transporter Identified with a Rapid Lipoproteomics Protocol.
Cell Chem Biol, 26, 2019
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7KP6
 | | Structure of Ack1 kinase in complex with a selective inhibitor | | Descriptor: | 5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine, Activated CDC42 kinase 1, CHLORIDE ION | | Authors: | Thakur, M.K, Miller, W.T, Mahajan, N, Seeliger, M.A. | | Deposit date: | 2020-11-10 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Inhibiting ACK1-mediated phosphorylation of C-terminal Src kinase counteracts prostate cancer immune checkpoint blockade resistance.
Nat Commun, 13, 2022
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