8OGF
 
 | | Human Carbonic Anhydrase II in complex with 4-(((1-(3-((3aR,7R,7aS)-7-hydroxy-2,2-dimethyltetrahydro-[1,3]dioxolo[4,5-c]pyridin-5(4H)-yl)propyl)-1H-1,2,3-triazol-4-yl)methyl)amino)benzenesulfonamide | | Descriptor: | 4-[[1-[3-[[(2~{R})-2-oxidanyl-2-[(4~{S},5~{R})-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]amino]propyl]-1,2,3-triazol-4-yl]methylamino]benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.321 Å) | | Cite: | Human Carbonic Anhydrase II in complex with 4-(((1-(3-((3aR,7R,7aS)-7-hydroxy-2,2-dimethyltetrahydro-[1,3]dioxolo[4,5-c]pyridin-5(4H)-yl)propyl)-1H-1,2,3-triazol-4-yl)methyl)amino)benzenesulfonamide
To Be Published
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7OLP
 | | Dioxygenase AsqJ mutant (V72I) in complex with 2 and alpha-ketoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, 4-Methoxydehydrocyclopeptin, Iron/alpha-ketoglutarate-dependent dioxygenase asqJ, ... | | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | | Deposit date: | 2021-05-20 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
J.Am.Chem.Soc., 144, 2022
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7OLQ
 | | Dioxygenase AsqJ mutant (V72I) in complex with 2 and Tris | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-Methoxydehydrocyclopeptin, BROMIDE ION, ... | | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | | Deposit date: | 2021-05-20 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
J.Am.Chem.Soc., 144, 2022
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7OLK
 | | Dioxygenase AsqJ in complex with 2b and Tris | | Descriptor: | (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BROMIDE ION, ... | | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | | Deposit date: | 2021-05-20 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
J.Am.Chem.Soc., 144, 2022
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7OLT
 | | Dioxygenase AsqJ in complex with 2 and Tris | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-Methoxydehydrocyclopeptin, BROMIDE ION, ... | | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | | Deposit date: | 2021-05-20 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
J.Am.Chem.Soc., 144, 2022
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5L7K
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5L7P
 | | In silico-powered specific incorporation of photocaged Dopa at multiple protein sites | | Descriptor: | (2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Hauf, M, Richter, F, Schneider, T, Martins, B.M, Baumann, T, Durkin, P, Dobbek, H, Moeglich, A, Budisa, N. | | Deposit date: | 2016-06-03 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Photoactivatable Mussel-Based Underwater Adhesive Proteins by an Expanded Genetic Code.
Chembiochem, 18, 2017
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4NV8
 | | Crystal Structure of Mesorhizobium Loti Arylamine N-acetyltransferase F42W Mutant | | Descriptor: | Arylamine N-acetyltransferase | | Authors: | Xu, X.M, Haouz, A, Weber, P, Li de la sierra-gallay, I, Kubiak, X, Dupret, J.-M, Rodrigues-lima, F. | | Deposit date: | 2013-12-05 | | Release date: | 2015-01-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Insight into cofactor recognition in arylamine N-acetyltransferase enzymes: structure of Mesorhizobium loti arylamine N-acetyltransferase in complex with coenzyme A.
Acta Crystallogr.,Sect.D, 71, 2015
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2O88
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4EFL
 | | Crystal structure of H-Ras WT in complex with GppNHp (state 1) | | Descriptor: | GTPase HRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Muraoka, S, Shima, F, Araki, M, Inoue, T, Yoshimoto, A, Ijiri, Y, Seki, N, Tamura, A, Kumasaka, T, Yamamoto, M, Kataoka, T. | | Deposit date: | 2012-03-30 | | Release date: | 2012-05-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of the state 1 conformations of the GTP-bound H-Ras protein and its oncogenic G12V and Q61L mutants
Febs Lett., 586, 2012
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6HI7
 | | The ATAD2 bromodomain in complex with compound 10 | | Descriptor: | (2~{R})-~{N}-[5-(3-aminophenyl)-4-ethanoyl-1,3-thiazol-2-yl]-2-azanyl-propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Sledz, P, Caflisch, A. | | Deposit date: | 2018-08-29 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.743 Å) | | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
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6HIC
 | | The ATAD2 bromodomain in complex with compound 15 | | Descriptor: | (2~{R})-~{N}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Sledz, P, Caflisch, A. | | Deposit date: | 2018-08-29 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.768 Å) | | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
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4JIX
 | | Crystal structure of the metallopeptidase zymogen of Methanocaldococcus jannaschii jannalysin | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Lopez-Pelegrin, M, Cerda-Costa, N, Martinez-Jimenez, F, Cintas-Pedrola, A, Canals, A, Peinado, J.R, Marti-Renom, M.A, Lopez-Otin, C, Arolas, J.L, Gomis-Ruth, F.X. | | Deposit date: | 2013-03-07 | | Release date: | 2013-06-12 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A novel family of soluble minimal scaffolds provides structural insight into the catalytic domains of integral membrane metallopeptidases
J.Biol.Chem., 288, 2013
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1VD4
 | | Solution structure of the zinc finger domain of TFIIE alpha | | Descriptor: | Transcription initiation factor IIE, alpha subunit, ZINC ION | | Authors: | Okuda, M, Tanaka, A, Arai, Y, Satoh, M, Okamura, H, Nagadoi, A, Hanaoka, F, Ohkuma, Y, Nishimura, Y. | | Deposit date: | 2004-03-18 | | Release date: | 2004-10-05 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | A novel zinc finger structure in the large subunit of human general transcription factor TFIIE.
J.Biol.Chem., 279, 2004
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8RQO
 | | Human thyroid hormone receptor alpha ligand binding domain in complex with beta-selective agonist ALG-055009 | | Descriptor: | 6-azanyl-2-[3,5-bis(chloranyl)-4-[(6-oxidanylidene-5-propan-2-yl-1~{H}-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione, Isoform Alpha-1 of Thyroid hormone receptor alpha, SULFATE ION | | Authors: | Lammens, A, Maskos, K, Stoycheva, A.D, McGowan, D.C. | | Deposit date: | 2024-01-18 | | Release date: | 2024-09-11 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Discovery and Preclinical Profile of ALG-055009, a Potent and Selective Thyroid Hormone Receptor Beta (THR-beta ) Agonist for the Treatment of MASH.
J.Med.Chem., 67, 2024
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3S8Y
 | | Bromide soaked structure of an esterase from the oil-degrading bacterium Oleispira antarctica | | Descriptor: | BROMIDE ION, Esterase APC40077 | | Authors: | Petit, P, Dong, A, Kagan, O, Savchenko, A, Yakunin, A.F. | | Deposit date: | 2011-05-31 | | Release date: | 2011-06-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure and activity of the cold-active and anion-activated carboxyl esterase OLEI01171 from the oil-degrading marine bacterium Oleispira antarctica.
Biochem.J., 445, 2012
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1VG0
 | | The crystal structures of the REP-1 protein in complex with monoprenylated Rab7 protein | | Descriptor: | CHLORIDE ION, GERAN-8-YL GERAN, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Rak, A, Pylypenko, O, Niculae, A, Pyatkov, K, Goody, R.S, Alexandrov, K. | | Deposit date: | 2004-04-22 | | Release date: | 2004-07-20 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of the Rab7:REP-1 complex: insights into the mechanism of Rab prenylation and choroideremia disease
Cell(Cambridge,Mass.), 117, 2004
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6HO9
 | | TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44825 | | Descriptor: | 4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide, HTH-type transcriptional regulator EthR | | Authors: | Wintjens, R, Wohlkonig, A. | | Deposit date: | 2018-09-17 | | Release date: | 2018-12-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A comprehensive analysis of the protein-ligand interactions in crystal structures of Mycobacterium tuberculosis EthR.
Biochim Biophys Acta Proteins Proteom, 1867, 2018
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6HOV
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2X39
 | | Structure of 4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin- 4-yl)piperidine-4-carboxamide bound to PKB | | Descriptor: | 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE, GLYCOGEN SYNTHASE KINASE-3 BETA, RAC-BETA SERINE/THREONINE-PROTEIN KINASE | | Authors: | Davies, T.G, McHardy, T, Caldwell, J.J, Cheung, K.M, Hunter, L.J, Taylor, K, Rowlands, M, Ruddle, R, Henley, A, Brandon, A.D, Valenti, M, Fazal, L, Seavers, L, Raynaud, F.I, Eccles, S.A, Aherne, G.W, Garrett, M.D, Collins, I. | | Deposit date: | 2010-01-22 | | Release date: | 2010-02-23 | | Last modified: | 2011-09-21 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Discovery of 4-Amino-1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidine-4-Carboxamides as Selective, Orally Active Inhibitors of Protein Kinase B (Akt).
J.Med.Chem., 53, 2010
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6BHF
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5KJN
 | | SMYD2 in complex with AZ506 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 5-[2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide, N-lysine methyltransferase SMYD2, ... | | Authors: | Ferguson, A. | | Deposit date: | 2016-06-20 | | Release date: | 2016-12-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Design, Synthesis, and Biological Activity of Substrate Competitive SMYD2 Inhibitors.
J. Med. Chem., 59, 2016
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6HPJ
 | | Structure of human SRSF1 RRM1 bound to AACAAA RNA | | Descriptor: | Immunoglobulin G-binding protein G,Serine/arginine-rich splicing factor 1, RNA (5'-R(*AP*AP*CP*AP*AP*A)-3') | | Authors: | Allain, F.T.H, Clery, A. | | Deposit date: | 2018-09-21 | | Release date: | 2020-11-18 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure of SRSF1 RRM1 bound to RNA reveals an unexpected bimodal mode of interaction and explains its involvement in SMN1 exon7 splicing.
Nat Commun, 12, 2021
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7LVK
 | | Cfr-modified 50S subunit from Escherichia coli | | Descriptor: | 23S rRNA, 50S ribosomal protein L13, 50S ribosomal protein L14, ... | | Authors: | Stojkovic, V, Myasnikov, A.G, Frost, A, Fujimori, D.G. | | Deposit date: | 2021-02-25 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Investigating antibiotic resistance of a ribosomal-RNA methylating enzyme through directed evolution
To Be Published
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2XNT
 | | Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors | | Descriptor: | (2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE, BROMIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR | | Authors: | Rucktooa, P, Akdemir, A, deEsch, I, Sixma, T.K. | | Deposit date: | 2010-08-06 | | Release date: | 2011-08-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | Acetylcholine Binding Protein (Achbp) as Template for Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands for the Nicotinic Receptors.
Bioorg.Med.Chem., 19, 2011
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