7ATD
 
 | | Structure of inactive EstD11 S144A in complex with methyl-naproxen | | Descriptor: | ACETATE ION, EstD11 S144A, FORMIC ACID, ... | | Authors: | Miguel-Ruano, V, Rivera, I, Hermoso, J.A. | | Deposit date: | 2020-10-29 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Biochemical and Structural Characterization of a novel thermophilic esterase EstD11 provide catalytic insights for the HSL family.
Comput Struct Biotechnol J, 19, 2021
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5MWF
 | | Human Jagged2 C2-EGF2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Suckling, R.J, Handford, P.A, Lea, S.M. | | Deposit date: | 2017-01-18 | | Release date: | 2017-06-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural and functional dissection of the interplay between lipid and Notch binding by human Notch ligands.
EMBO J., 36, 2017
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6SME
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7AW3
 | | MerTK kinase domain with type 1 inhibitor from a DNA-encoded library | | Descriptor: | 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AEL
 | | alpha 1-antitrypsin (C232S) complexed with GSK716 | | Descriptor: | Alpha-1-antitrypsin, SULFATE ION, ~{N}-[(1~{S},2~{R})-1-(3-fluoranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide | | Authors: | Chung, C. | | Deposit date: | 2020-09-17 | | Release date: | 2021-03-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Development of a small molecule that corrects misfolding and increases secretion of Z alpha 1 -antitrypsin.
Embo Mol Med, 13, 2021
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6SKH
 | | X-ray structure of human glutamate carboxypeptidase II (GCPII) - the E424M inactive mutant, in complex with a inhibitor sulfamide inhibitor GluAsp | | Descriptor: | (2~{S})-2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]sulfamoylamino]pentanedioic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Motlova, L, Novakova, Z, Barinka, C. | | Deposit date: | 2019-08-15 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural, Biochemical, and Computational Characterization of Sulfamides as Bimetallic Peptidase Inhibitors.
J.Chem.Inf.Model., 2024
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7AVR
 | | The tetrameric structure of haloalkane dehalogenase DpaA from Paraglaciecola agarilytica NO2 | | Descriptor: | CHLORIDE ION, Haloalkane dehalogenase 1 | | Authors: | Mazur, A, Kolenko, P, Prudnikova, T, Grinkevich, P, Kuta Smatanova, I. | | Deposit date: | 2020-11-05 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The tetrameric structure of the novel haloalkane dehalogenase DpaA from Paraglaciecola agarilytica NO2.
Acta Crystallogr D Struct Biol, 77, 2021
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6SKQ
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5MXK
 | | Structure of Mycobacterium Tuberculosis Transcriptional Regulatory Repressor Protein (EthR) in complex with fragment 7G9. | | Descriptor: | 1,2-ETHANEDIOL, HTH-type transcriptional regulator EthR, ~{N}-(5-oxidanylidene-7,8-dihydro-6~{H}-naphthalen-2-yl)ethanamide | | Authors: | Mendes, V, Chan, D.S.-H, Thomas, S.E, McConnell, B, Matak-Vinkovic, D, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2017-01-23 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.932 Å) | | Cite: | Fragment Screening against the EthR-DNA Interaction by Native Mass Spectrometry.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5MY0
 | | KS-MAT DI-DOMAIN OF MOUSE FAS WITH MALONYL-COA | | Descriptor: | COENZYME A, Fatty acid synthase, MALONYL-COENZYME A | | Authors: | Paithankar, K.S, Rittner, A, Huu, K.V, Grininger, M. | | Deposit date: | 2017-01-25 | | Release date: | 2018-01-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Characterization of the Polyspecific Transferase of Murine Type I Fatty Acid Synthase (FAS) and Implications for Polyketide Synthase (PKS) Engineering.
ACS Chem. Biol., 13, 2018
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6SL7
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5MWZ
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6SLC
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6SQ4
 | | Crystal structure of mouse PRMT6 in complex with inhibitor U2 | | Descriptor: | 9-(7-{[amino(iminio)methyl]amino}-5,6,7-trideoxy-beta-D-ribo-heptofuranosyl)-9H-purin-6-amine, IODIDE ION, Protein arginine N-methyltransferase 6 | | Authors: | Bonnefond, L, Cavarelli, J. | | Deposit date: | 2019-09-03 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of mouse PRMT6 in complex with inhibitors
To be published
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5MIH
 | | Crystal structure of the lectin LecA from Pseudomonas aeruginosa in complex with a phenyl-epoxy-galactopyranoside | | Descriptor: | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, CALCIUM ION, PA-I galactophilic lectin, ... | | Authors: | Wagner, S, Hauk, D, Hofmann, M, Joachim, I, Sommer, R, Muller, R, Imberty, A, Varrot, A, Titz, A. | | Deposit date: | 2016-11-28 | | Release date: | 2017-10-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Covalent Lectin Inhibition and Application in Bacterial Biofilm Imaging.
Angew. Chem. Int. Ed. Engl., 56, 2017
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7AWX
 | | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 55 | | Descriptor: | Macrocyclic SAFit analogue 55, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. | | Deposit date: | 2020-11-09 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
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6SLI
 | | Structure of the RagAB peptide transporter | | Descriptor: | (1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL]OXY}METHYL)-4-HYDROXY-1-{[(15-METHYLHEXADECANOYL)OXY]METHYL}-4-OXIDO-7-OXO-3,5-DIOXA-8-AZA-4-PHOSPHAHEPTACOS-1-YL 15-METHYLHEXADECANOATE, (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, ALA-SER-THR-THR-GLY-GLY-ASN-SER-GLN-ARG-GLY-SER-GLY, ... | | Authors: | Madej, M, Ranson, N.A, White, J.B.R. | | Deposit date: | 2019-08-19 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.38 Å) | | Cite: | Structural and functional insights into oligopeptide acquisition by the RagAB transporter from Porphyromonas gingivalis.
Nat Microbiol, 5, 2020
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6SQV
 | | Structure of the U1A variant A1-98 Y31H/Q36R/R70W | | Descriptor: | SULFATE ION, U1 small nuclear ribonucleoprotein A | | Authors: | Rosenbach, H, Span, I. | | Deposit date: | 2019-09-04 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Expanding crystallization tools for nucleic acid complexes using U1A protein variants.
J.Struct.Biol., 210, 2020
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7B67
 | | Structure of NUDT15 V18_V19insGV Mutant in complex with TH7755 | | Descriptor: | (R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one, MAGNESIUM ION, Nucleotide triphosphate diphosphatase NUDT15, ... | | Authors: | Rehling, D, Stenmark, P. | | Deposit date: | 2020-12-07 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal structures of NUDT15 variants enabled by a potent inhibitor reveal the structural basis for thiopurine sensitivity.
J.Biol.Chem., 296, 2021
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6SOP
 | | Metal free structure of SynFtn variant E62A | | Descriptor: | CHLORIDE ION, Ferritin | | Authors: | Hemmings, A.M, Bradley, J.M. | | Deposit date: | 2019-08-29 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Routes of iron entry into, and exit from, the catalytic ferroxidase sites of the prokaryotic ferritin SynFtn.
Dalton Trans, 49, 2020
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5MRH
 | | Crystal structure of the Vps10p domain of human sortilin/NTS3 in complex with Triazolone 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(3-methylbutyl)-4~{H}-1,2,3-triazol-5-one, Sortilin, ... | | Authors: | Andersen, J.L, Strandbygaard, D, Thirup, S. | | Deposit date: | 2016-12-23 | | Release date: | 2017-05-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The identification of novel acid isostere based inhibitors of the VPS10P family sorting receptor Sortilin.
Bioorg. Med. Chem. Lett., 27, 2017
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5MXQ
 | | Crystal Structure of the Acquired VIM-2 Metallo-beta-Lactamase in Complex with ANT-90 Inhibitor | | Descriptor: | 3-(phenylsulfonylamino)pyridine-2-carboxylic acid, ACETATE ION, Beta-lactamase VIM-2, ... | | Authors: | Docquier, J.D, De Luca, F, Benvenuti, M, Di Pisa, F, Pozzi, C, Mangani, S. | | Deposit date: | 2017-01-24 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | SAR Studies Leading to the Identification of a Novel Series of Metallo-beta-lactamase Inhibitors for the Treatment of Carbapenem-Resistant Enterobacteriaceae Infections That Display Efficacy in an Animal Infection Model.
Acs Infect Dis., 5, 2019
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7AY0
 | | Crystal structure of truncated USP1-UAF1 | | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 1, WD repeat-containing protein 48, ZINC ION | | Authors: | Arkinson, C, Rennie, M.L, Walden, H. | | Deposit date: | 2020-11-10 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Structural basis of FANCD2 deubiquitination by USP1-UAF1.
Nat.Struct.Mol.Biol., 28, 2021
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6SR6
 | | Crystal structure of the RAC core with a pseudo substrate bound to Ssz1 SBD | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Putative heat shock protein, ... | | Authors: | Valentin Gese, G, Lapouge, K, Kopp, J, Sinning, I. | | Deposit date: | 2019-09-05 | | Release date: | 2020-03-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The ribosome-associated complex RAC serves in a relay that directs nascent chains to Ssb.
Nat Commun, 11, 2020
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5MRV
 | | Crystal structure of human carboxypeptidase O in complex with NvCI | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Carboxypeptidase O, Metallocarboxypeptidase inhibitor, ... | | Authors: | Garcia-Pardo, J, Garcia-Guerrero, M.C, Fernandez-Alvarez, R, Lyons, P, Aviles, F.X, Lorenzo, J, Reverter, D. | | Deposit date: | 2016-12-27 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.854 Å) | | Cite: | Crystal structure and mechanism of human carboxypeptidase O: Insights into its specific activity for acidic residues.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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