8R12
 
 | | Structure of compound 8 bound to SARS-CoV-2 main protease | | Descriptor: | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.587 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R11
 | | Structure of compound 7 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R14
 | | Structure of compound 11 bound to SARS-CoV-2 main protease | | Descriptor: | (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone, 3C-like proteinase, BROMIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.336 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R16
 | | Structure of compound 12 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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2XR9
 | | Crystal structure of Autotaxin (ENPP2) | | Descriptor: | CALCIUM ION, ECTONUCLEOTIDE PYROPHOSPHATASE/PHOSPHODIESTERASE FAMILY MEMBER 2, IODIDE ION, ... | | Authors: | Kamtekar, S, Hausmann, J, Day, J.E, Christodoulou, E, Perrakis, A. | | Deposit date: | 2010-09-13 | | Release date: | 2011-01-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural basis of substrate discrimination and integrin binding by autotaxin.
Nat. Struct. Mol. Biol., 18, 2011
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2GTO
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7A2B
 | | X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant Q207D | | Descriptor: | MAGNESIUM ION, R-specific alcohol dehydrogenase | | Authors: | Bischoff, D, Hermann, J, Janowski, R, Niessing, D, Grob, P, Hekmat, D, Weuster-Botz, D. | | Deposit date: | 2020-08-17 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.399 Å) | | Cite: | Controlling Protein Crystallization by Free Energy Guided Design of Interactions at Crystal Contacts
Crystals, 11, 2021
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1W7X
 | | Factor7 - 413 complex | | Descriptor: | (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIMIDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID, BLOOD COAGULATION FACTOR VIIA, CALCIUM ION, ... | | Authors: | Ackermann, J, Alig, L, Banner, D.W, Boehm, H.-J, Groebke-Zbinden, K, Hilpert, K, Lave, T, Kuehne, H, Obst-Sander, U, Riederer, M.A, Stahl, M, Tschopp, T.B, Weber, L, Wessel, H.P. | | Deposit date: | 2004-09-14 | | Release date: | 2005-10-25 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Selective and Orally Bioavailable Phenylglycine Tissue Factor/Factor Viia Inhibitors.
Bioorg.Med.Chem.Lett., 15, 2005
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1W8B
 | | Factor7 - 413 complex | | Descriptor: | (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIMIDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID, BLOOD COAGULATION FACTOR VIIA, CALCIUM ION | | Authors: | Ackermann, J, Alig, L, Banner, D.W, Boehm, H.-J, Groebke-Zbinden, K, Hilpert, K, Lave, T, Kuehne, H, Obst-Sander, U, Riederer, M.A, Stahl, M, Tschopp, T.B, Weber, L, Wessel, H.P. | | Deposit date: | 2004-09-17 | | Release date: | 2005-10-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Selective and Orally Bioavailable Phenylglycine Tissue Factor/Factor Viia Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
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6P5T
 | | Surface-layer (S-layer) RsaA protein from Caulobacter crescentus bound to strontium and iodide | | Descriptor: | IODIDE ION, S-layer protein, STRONTIUM ION | | Authors: | Chan, A.C, Herrmann, J, Smit, J, Wakatsuki, S, Murphy, M.E. | | Deposit date: | 2019-05-30 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A bacterial surface layer protein exploits multistep crystallization for rapid self-assembly.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6HLF
 | | X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant - K32A | | Descriptor: | MAGNESIUM ION, MANGANESE (II) ION, R-specific alcohol dehydrogenase | | Authors: | Hermann, J, Nowotny, P, Schneider, S, Hekmat, D, Weuster-Botz, D. | | Deposit date: | 2018-09-11 | | Release date: | 2018-12-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Rational Crystal Contact Engineering of Lactobacillus brevis Alcohol Dehydrogenase To Promote Technical Protein Crystallization
Cryst.Growth Des., 2019
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6Y15
 | | X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant T102E_Q126K | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, R-specific alcohol dehydrogenase | | Authors: | Hermann, J, Bischoff, D, Janowski, R, Niessing, D, Grob, P, Hekmat, D, Weuster-Botz, D. | | Deposit date: | 2020-02-11 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Contact Engineering Enables Efficient Capture and Purification of an Oxidoreductase by Technical Crystallization.
Biotechnol J, 15, 2020
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6Y1B
 | | X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant K32A_Q126K | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Hermann, J, Bischoff, D, Janowski, R, Niessing, D, Grob, P, Hekmat, D, Weuster-Botz, D. | | Deposit date: | 2020-02-11 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal Contact Engineering Enables Efficient Capture and Purification of an Oxidoreductase by Technical Crystallization.
Biotechnol J, 15, 2020
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6Y0S
 | | X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant T102E | | Descriptor: | MAGNESIUM ION, R-specific alcohol dehydrogenase | | Authors: | Hermann, J, Bischoff, D, Janowski, R, Niessing, D, Grob, P, Hekmat, D, Weuster-Botz, D. | | Deposit date: | 2020-02-10 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Crystal Contact Engineering Enables Efficient Capture and Purification of an Oxidoreductase by Technical Crystallization.
Biotechnol J, 15, 2020
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5DLT
 | | Crystal structure of Autotaxin (ENPP2) with 7-alpha-hydroxycholesterol | | Descriptor: | 7alpha-hydroxycholesterol, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | Authors: | Hausmann, J, Joosten, R.P, Perrakis, A. | | Deposit date: | 2015-09-07 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Steroid binding to Autotaxin links bile salts and lysophosphatidic acid signalling.
Nat Commun, 7, 2016
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3H0D
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2JP2
 | | Solution structure and resonance assignment of the N-terminal EVH1 domain from the human Spred2 protein (Sprouty-related protein with EVH1 domain isoform 2) | | Descriptor: | Sprouty-related, EVH1 domain-containing protein 2 | | Authors: | Fossi, M, Zimmermann, J, Jarchau, T, Lemak, A, Walter, U, Wiegelt, J, Sundstrom, M, Arrowsmith, C, Edwards, A, Oschkinat, H, Ball, L.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-04-18 | | Release date: | 2007-05-15 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | 1H, 13C and 15N resonance assignment of the human Spred2 EVH1 domain
J.Biomol.NMR, 29, 2004
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4NAO
 | | Crystal structure of EasH | | Descriptor: | 2-OXOGLUTARIC ACID, FE (II) ION, HEXAETHYLENE GLYCOL, ... | | Authors: | Janke, R, Havemann, J, Vogel, D, Keller, U, Loll, B. | | Deposit date: | 2013-10-22 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.649 Å) | | Cite: | Cyclolization of d-lysergic Acid alkaloid peptides.
Chem.Biol., 21, 2014
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2LQT
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3BEB
 | | Crystal structure of E. coli penicillin-binding protein 5 in complex with a peptide-mimetic penicillin | | Descriptor: | (2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, GLYCEROL, Penicillin-binding protein 5 | | Authors: | Heilemann, J, Powell, A.J, Davies, C. | | Deposit date: | 2007-11-16 | | Release date: | 2008-08-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of complexes of bacterial DD-peptidases with peptidoglycan-mimetic ligands: the substrate specificity puzzle
J.Mol.Biol., 381, 2008
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5A62
 | | Hydrolytic potential of the ammonia-oxidizing Thaumarchaeon Nitrososphaera gargenis - crystal structure and activity profiles of carboxylesterases linked to their metabolic function | | Descriptor: | ACETATE ION, PUTATIVE ALPHA/BETA HYDROLASE FOLD PROTEIN | | Authors: | Chow, J, Kaljunen, H, Nittinger, E, Spieck, E, Rarey, M, Mueller-Dieckmann, J, Streit, W.R. | | Deposit date: | 2015-06-24 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Hydrolytic Potential of the Ammonia-Oxidizing Thaumarchaeon Nitrososphaera Gargenis - Crystal Structure and Activity Profiles of Carboxylesterases Linked to Their Metabolic Function
To be Published
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4EFQ
 | | Bombyx mori lipoprotein 7 - platinum derivative at 1.94 A resolution | | Descriptor: | 30kDa protein, PLATINUM (II) ION, POTASSIUM ION, ... | | Authors: | Pietrzyk, A.J, Panjikar, S, Bujacz, A, Mueller-Dieckmann, J, Jaskolski, M, Bujacz, G. | | Deposit date: | 2012-03-30 | | Release date: | 2012-08-29 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | High-resolution structure of Bombyx mori lipoprotein 7: crystallographic determination of the identity of the protein and its potential role in detoxification.
Acta Crystallogr.,Sect.D, 68, 2012
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4EFP
 | | Bombyx mori lipoprotein 7 isolated from its natural source at 1.33 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 30kDa protein, CADMIUM ION, ... | | Authors: | Pietrzyk, A.J, Panjikar, S, Bujacz, A, Mueller-Dieckmann, J, Jaskolski, M, Bujacz, G. | | Deposit date: | 2012-03-30 | | Release date: | 2012-08-29 | | Last modified: | 2013-01-23 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | High-resolution structure of Bombyx mori lipoprotein 7: crystallographic determination of the identity of the protein and its potential role in detoxification.
Acta Crystallogr.,Sect.D, 68, 2012
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4EL6
 | | Crystal structure of IPSE/alpha-1 from Schistosoma mansoni eggs | | Descriptor: | IL-4-inducing protein | | Authors: | Mayerhofer, H, Meyer, H, Tripsianes, K, Barths, D, Blindow, S, Bade, S, Madl, T, Frey, A, Haas, H, Sattler, M, Schramm, G, Mueller-Dieckmann, J. | | Deposit date: | 2012-04-10 | | Release date: | 2013-04-10 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structure and functional analysis of IPSE/alpha-1, an IL-4-inducing factor secreted from Schistosoma mansoni eggs, reveals an IgE-binding crystallin fold
To be Published
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4EQL
 | | Crystal Structure of GH3.12 in complex with AMP and salicylate | | Descriptor: | 2-HYDROXYBENZOIC ACID, 4-substituted benzoates-glutamate ligase GH3.12, ADENOSINE MONOPHOSPHATE | | Authors: | Westfall, C, Zubieta, C, Nanao, M, Herrmann, J, Jez, J. | | Deposit date: | 2012-04-19 | | Release date: | 2012-06-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for prereceptor modulation of plant hormones by GH3 proteins.
Science, 336, 2012
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