5TXY
| Identification of a New Zinc Binding Chemotype of by Fragment Screening on human carbonic anhydrase | Descriptor: | (5R)-5-phenyl-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, FORMIC ACID, ... | Authors: | Ren, B, Peat, T.S, Poulsen, S.-A. | Deposit date: | 2016-11-17 | Release date: | 2017-08-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.206 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5INZ
| Racemic structure of baboon theta defensin-2 | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Theta defensin-2, ... | Authors: | Wang, C.K, King, G.J, Conibear, A.C, Ramos, M.C, Craik, D.J. | Deposit date: | 2016-03-08 | Release date: | 2016-04-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.447 Å) | Cite: | Mirror Images of Antimicrobial Peptides Provide Reflections on Their Functions and Amyloidogenic Properties. J.Am.Chem.Soc., 138, 2016
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6GDR
| DNA binding with a minimal scaffold: Structure-function analysis of Lig E DNA ligases | Descriptor: | ADENOSINE MONOPHOSPHATE, DNA, DNA (5'-D(*TP*TP*CP*CP*GP*AP*TP*AP*GP*TP*GP*GP*GP*GP*TP*CP*GP*CP*AP*AP*T)-3'), ... | Authors: | Williamson, A, Grigic, M, Leiros, H.K.S. | Deposit date: | 2018-04-24 | Release date: | 2018-07-25 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | DNA binding with a minimal scaffold: structure-function analysis of Lig E DNA ligases. Nucleic Acids Res., 46, 2018
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5TYV
| DNA Polymerase Mu Reactant Complex, Mn2+ (7.5 min) | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DNA (5'-D(*CP*GP*GP*CP*AP*TP*AP*CP*G)-3'), ... | Authors: | Jamsen, J.A, Wilson, S.H. | Deposit date: | 2016-11-21 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Time-lapse crystallography snapshots of a double-strand break repair polymerase in action. Nat Commun, 8, 2017
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7YXO
| Crystal structure of WT AncGR2-LBD bound to dexamethasone and SHP coregulator fragment | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Ancestral Glucocorticoid Receptor2, DEXAMETHASONE, ... | Authors: | Jimenez-Panizo, A, Estebanez-Perpina, E, Fuentes-Prior, P. | Deposit date: | 2022-02-16 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | The multivalency of the glucocorticoid receptor ligand-binding domain explains its manifold physiological activities. Nucleic Acids Res., 50, 2022
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5I11
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7YXN
| Crystal structure of WT AncGR2-LBD bound to dexamethasone and SHP coregulator fragment | Descriptor: | Ancestral Glucocorticoid Receptor2, DEXAMETHASONE, FORMIC ACID, ... | Authors: | Jimenez-Panizo, A, Estebanez-Perpina, E, Fuentes-Prior, P. | Deposit date: | 2022-02-16 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | The multivalency of the glucocorticoid receptor ligand-binding domain explains its manifold physiological activities. Nucleic Acids Res., 50, 2022
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7KP9
| asymmetric hTNF-alpha | Descriptor: | 1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole, Tumor necrosis factor | Authors: | Arakaki, T.L, Abendroth, J, Fairman, J.W, Foley, A, Ceska, T. | Deposit date: | 2020-11-10 | Release date: | 2021-01-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural insights into the disruption of TNF-TNFR1 signalling by small molecules stabilising a distorted TNF. Nat Commun, 12, 2021
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6MX9
| Lysozyme bound to 3-Aminophenol | Descriptor: | 1,2-ETHANEDIOL, 3-aminophenol, BENZAMIDINE, ... | Authors: | Blackburn, A, Partowmah, S.H, Brennan, H.M, Mestizo, K.E, Stivala, C.D, Petreczky, J, Perez, A, Horn, A, McSweeney, S. | Deposit date: | 2018-10-30 | Release date: | 2018-12-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | A simple technique to improve microcrystals using gel exclusion of nucleation inducing elements To Be Published
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6G8O
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5IQZ
| Crystal structure of N-terminal domain of Human SIRT7 | Descriptor: | SIRT7 protein, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Thakur, K.G, Priyanka, A. | Deposit date: | 2016-03-11 | Release date: | 2016-07-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.334 Å) | Cite: | Crystal structure of the N-terminal domain of human SIRT7 reveals a three-helical domain architecture Proteins, 84, 2016
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6TNB
| X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41 | Descriptor: | (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, CHLORIDE ION, Dual specificity protein kinase TTK | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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7KZN
| Outer dynein arm core subcomplex from C. reinhardtii | Descriptor: | DC1, DC2, Dynein 11 kDa light chain, ... | Authors: | Walton, T, Wu, H, Brown, A.B. | Deposit date: | 2020-12-10 | Release date: | 2021-01-20 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Structure of a microtubule-bound axonemal dynein. Nat Commun, 12, 2021
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3MNR
| Crystal Structure of Benzamide SNX-1321 bound to Hsp90 | Descriptor: | 2-[(3,4,5-trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide, Heat shock protein HSP 90-alpha | Authors: | Veal, J.M, Fadden, P, Huang, K.H, Rice, J, Hall, S.E, Haytstead, T.A. | Deposit date: | 2010-04-22 | Release date: | 2010-08-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Application of Chemoproteomics to Drug Discovery: Identification of a Clinical Candidate Targeting Hsp90. Chem.Biol., 17, 2010
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6MYP
| Avian mitochondrial complex II with TTFA (thenoyltrifluoroacetone) bound | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 4,4,4-TRIFLUORO-1-THIEN-2-YLBUTANE-1,3-DIONE, BICARBONATE ION, ... | Authors: | Berry, E.A, Huang, L.-S. | Deposit date: | 2018-11-02 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystallographic investigation of the ubiquinone binding site of respiratory Complex II and its inhibitors. Biochim Biophys Acta Proteins Proteom, 1869, 2021
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1BA8
| THROMBIN INHIBITOR WITH A RIGID TRIPEPTIDYL ALDEHYDES | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUGEN, THROMBIN, ... | Authors: | Krishnan, R, Zhang, E, Hakansson, K, Arni, R.K, Tulinsky, A, Lim-Wilby, M.S.L, Levy, O.E, Semple, J.E, Brunck, T.K. | Deposit date: | 1998-04-23 | Release date: | 1999-04-27 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Highly selective mechanism-based thrombin inhibitors: structures of thrombin and trypsin inhibited with rigid peptidyl aldehydes. Biochemistry, 37, 1998
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6MYT
| Avian mitochondrial complex II with Atpenin A5 bound, sidechain in pocket | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-HYDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Berry, E.A, Huang, L.-S. | Deposit date: | 2018-11-02 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Crystallographic investigation of the ubiquinone binding site of respiratory Complex II and its inhibitors. Biochim Biophys Acta Proteins Proteom, 1869, 2021
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7KGQ
| Crystal Structure of HLA-A*0201in complex with SARS-CoV-2 N222-230 | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CADMIUM ION, ... | Authors: | Szeto, C, Chatzileontiadou, D.S.M, Riboldi-Tunnicliffe, A, Gras, S. | Deposit date: | 2020-10-18 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | The presentation of SARS-CoV-2 peptides by the common HLA-A * 02:01 molecule. Iscience, 24, 2021
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3MQ1
| Crystal Structure of Dust Mite Allergen Der p 5 | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, Mite allergen Der p 5, ... | Authors: | Mueller, G.A, Gosavi, R.A, Krahn, J.M, Edwards, L.L, Cuneo, M.J, Glesner, J, Pomes, A, Chapman, M.D, London, R.E, Pedersen, L.C. | Deposit date: | 2010-04-27 | Release date: | 2010-06-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Der p 5 crystal structure provides insight into the group 5 dust mite allergens. J.Biol.Chem., 285, 2010
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5LIL
| Structure of Aggregatibacter actinomycetemcomitans MacB bound to ATPyS (P21) | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Macrolide export ATP-binding/permease protein MacB | Authors: | Crow, A. | Deposit date: | 2016-07-15 | Release date: | 2017-11-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Structure and mechanotransmission mechanism of the MacB ABC transporter superfamily. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6GCH
| STRUCTURE OF CHYMOTRYPSIN-*TRIFLUOROMETHYL KETONE INHIBITOR COMPLEXES. COMPARISON OF SLOWLY AND RAPIDLY EQUILIBRATING INHIBITORS | Descriptor: | 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE), GAMMA-CHYMOTRYPSIN A | Authors: | Brady, K, Wei, A, Ringe, D, Abeles, R.H. | Deposit date: | 1990-04-06 | Release date: | 1990-10-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of chymotrypsin-trifluoromethyl ketone inhibitor complexes: comparison of slowly and rapidly equilibrating inhibitors. Biochemistry, 29, 1990
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1AP5
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5LJJ
| Crystal structure of human Mps1 (TTK) in complex with Reversine | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase TTK, N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine | Authors: | Hiruma, Y, Joosten, R.P, Perrakis, A. | Deposit date: | 2016-07-18 | Release date: | 2016-10-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural basis of reversine selectivity in inhibiting Mps1 more potently than aurora B kinase. Proteins, 84, 2016
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5U2V
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6TEW
| Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor 27 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxidanyl-benzoic acid, Casein kinase II subunit alpha' | Authors: | Niefind, K, Lindenblatt, D, Jose, J, Applegate, V.M, Nickelsen, A. | Deposit date: | 2019-11-12 | Release date: | 2020-07-08 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.082 Å) | Cite: | Structural and Mechanistic Basis of the Inhibitory Potency of Selected 2-Aminothiazole Compounds on Protein Kinase CK2. J.Med.Chem., 63, 2020
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