6QHB
 
 | | Crystal Structure of Human Kallikrein 6 in complex with GSK578724A | | Descriptor: | GLYCEROL, Kallikrein-6, ~{N}-(4-carbamimidoylphenyl)-3-methoxy-2-oxidanyl-benzamide | | Authors: | Thorpe, J.H. | | Deposit date: | 2019-01-16 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Kallikrein 5 inhibitors identified through structure based drug design in search for a treatment for Netherton Syndrome.
Bioorg. Med. Chem. Lett., 29, 2019
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6FXM
 | | Crystal Structure of full-length Human Lysyl Hydroxylase LH3 - Cocrystal with Mn2+ | | Descriptor: | 2-OXOGLUTARIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scietti, L, Chiapparino, A, De Giorgi, F, Fumagalli, M, Khoriauli, L, Nergadze, S, Basu, S, Olieric, V, Banushi, B, Giulotto, E, Gissen, P, Forneris, F. | | Deposit date: | 2018-03-09 | | Release date: | 2018-08-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular architecture of the multifunctional collagen lysyl hydroxylase and glycosyltransferase LH3.
Nat Commun, 9, 2018
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8AV7
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1074202 - non covalent) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-26 | | Release date: | 2023-09-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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7QDL
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with I-BET567 | | Descriptor: | (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2021-11-27 | | Release date: | 2022-12-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Design, Synthesis, and Characterization of I-BET567, a Pan-Bromodomain and Extra Terminal (BET) Bromodomain Oral Candidate.
J.Med.Chem., 65, 2022
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6G6A
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7K6K
 | | Carbonic Anhydrase II complexed with 4-(2-(3-(3,5-dimethylphenyl)ureido)ethylsulfonamido)benzenesulfonamide | | Descriptor: | 4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Andring, J.T, Singh, S, McKenna, R. | | Deposit date: | 2020-09-20 | | Release date: | 2020-12-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.306 Å) | | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
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8ALR
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1080272) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[[1-(1-phenylazanylcyclohexyl)carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-01 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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5EKE
 | | Structure of the polyisoprenyl-phosphate glycosyltransferase GtrB (F215A mutant) | | Descriptor: | MAGNESIUM ION, URIDINE-5'-DIPHOSPHATE, Uncharacterized glycosyltransferase sll0501 | | Authors: | Ardiccioni, C, Clarke, O.B, Tomasek, D, Banerjee, S, Rajashankar, K.R, Liu, Q, Shapiro, L, Mancia, F, New York Consortium on Membrane Protein Structure (NYCOMPS) | | Deposit date: | 2015-11-03 | | Release date: | 2016-01-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.001 Å) | | Cite: | Structure of the polyisoprenyl-phosphate glycosyltransferase GtrB and insights into the mechanism of catalysis.
Nat Commun, 7, 2016
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6QHL
 | | 14-3-3 sigma with RelA/p65 binding site pS45 | | Descriptor: | 14-3-3 protein sigma, GLYCEROL, Transcription factor p65 | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2019-01-16 | | Release date: | 2020-05-13 | | Last modified: | 2020-12-30 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Selectivity via Cooperativity: Preferential Stabilization of the p65/14-3-3 Interaction with Semisynthetic Natural Products.
J.Am.Chem.Soc., 142, 2020
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8RNG
 | | Crystal structure of HLA B*18:01 in complex with TEVETYVL, an 8-mer epitope from Influenza A | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, MAGNESIUM ION, ... | | Authors: | Murdolo, L.D, Maddumage, J.C, Gras, S. | | Deposit date: | 2024-01-10 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal structure of HLA B*18:01 in complex with TEVETYVL, an 8-mer epitope from Influenza A
To Be Published
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6G6D
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5V7Y
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8ALW
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1075310) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-01 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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6BPE
 | | Plasmodium vivax reticulocyte binding protein 2b (PvRBP2b) bound to monoclonal antibody 6H1 | | Descriptor: | Monoclonal antibody 6H1 Fab heavy chain, Monoclonal antibody 6H1 Fab light chain, Reticulocyte binding protein 2, ... | | Authors: | Gruszczyk, J, Chan, L.J, Tham, W.H. | | Deposit date: | 2017-11-22 | | Release date: | 2018-06-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.34 Å) | | Cite: | Cryo-EM structure of an essential Plasmodium vivax invasion complex.
Nature, 559, 2018
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5ELA
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6JTN
 | | Crystal structure of HLA-C08 in complex with a tumor mut10m peptide | | Descriptor: | 10-mer peptide, Beta-2-microglobulin, HLA class I antigen, ... | | Authors: | Bai, P, Zhou, Q, Wei, P, Yin, L. | | Deposit date: | 2019-04-11 | | Release date: | 2020-04-15 | | Last modified: | 2021-02-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Immune-based mutation classification enables neoantigen prioritization and immune feature discovery in cancer immunotherapy.
Oncoimmunology, 10, 2021
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6G6G
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5VB0
 | | Crystal structure of fosfomycin resistance protein FosA3 | | Descriptor: | Fosfomycin resistance protein FosA3, MANGANESE (II) ION, NICKEL (II) ION | | Authors: | Klontz, E, Guenther, S, Silverstein, Z, Sundberg, E. | | Deposit date: | 2017-03-28 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.689 Å) | | Cite: | Structure and Dynamics of FosA-Mediated Fosfomycin Resistance in Klebsiella pneumoniae and Escherichia coli.
Antimicrob. Agents Chemother., 61, 2017
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7QEL
 | | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH011247 | | Descriptor: | (2~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)spiro[2.3]hexane-2-carboxamide, N-glycosylase/DNA lyase, NICKEL (II) ION | | Authors: | Davies, J.R, Scaletti, E.R, Stenmark, P. | | Deposit date: | 2021-12-03 | | Release date: | 2022-12-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH011247
To Be Published
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8AOY
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1075478) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[3-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]propyl]ethanamide, Estrogen receptor, ... | | Authors: | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | Deposit date: | 2022-08-09 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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5ELG
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6QI4
 | | NCS-1 bound to a ligand | | Descriptor: | 2-(1~{H}-indol-3-yl)-~{N}-[(~{E})-(4-nitro-3-oxidanyl-phenyl)methylideneamino]ethanamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Sanchez-Barrena, M.J, Blanco-Gabella, P. | | Deposit date: | 2019-01-17 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Insights into real-time chemical processes in a calcium sensor protein-directed dynamic library.
Nat Commun, 10, 2019
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8APS
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1083744) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-1-[3-[(2R,6S)-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonyl-3,9-diazaspiro[5.5]undecan-9-yl]ethanone, Estrogen receptor, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-10 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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5V2V
 | | Ethylene forming enzyme in complex with nickel | | Descriptor: | 2-oxoglutarate-dependent ethylene/succinate-forming enzyme, NICKEL (II) ION | | Authors: | Fellner, M, Martinez, S, Hu, J, Hausinger, R.P. | | Deposit date: | 2017-03-06 | | Release date: | 2017-08-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.04 Å) | | Cite: | Structures and Mechanisms of the Non-Heme Fe(II)- and 2-Oxoglutarate-Dependent Ethylene-Forming Enzyme: Substrate Binding Creates a Twist.
J. Am. Chem. Soc., 139, 2017
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6G6M
 | | Crystal structure of the computationally designed Tako8 protein in P42212 | | Descriptor: | SULFATE ION, Tako8 | | Authors: | Noguchi, H, Addy, C, Simoncini, D, Van Meervelt, L, Schiex, T, Zhang, K.Y.J, Tame, J.R.H, Voet, A.R.D. | | Deposit date: | 2018-04-01 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Computational design of symmetrical eight-bladed beta-propeller proteins.
IUCrJ, 6, 2019
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