3O64
 
 | | Crystal structure of catalytic domain of TACE with 2-(2-Aminothiazol-4-yl)pyrrolidine-Based Tartrate Diamides | | Descriptor: | (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide, CALCIUM ION, ISOPROPYL ALCOHOL, ... | | Authors: | Orth, P. | | Deposit date: | 2010-07-28 | | Release date: | 2011-04-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | 2-(2-Aminothiazol-4-yl)pyrrolidine-based tartrate diamides as potent, selective and orally bioavailable TACE inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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6T9V
 | | Bovine Trypsin in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904) | | Descriptor: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea, CALCIUM ION, Cationic Trypsin, ... | | Authors: | Merkl, S, Keils, A, Mueller, J.M, Pilgram, O, Steinmetzer, T. | | Deposit date: | 2019-10-28 | | Release date: | 2020-11-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.12642729 Å) | | Cite: | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
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6T9T
 | | Matriptase in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904) | | Descriptor: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea, CHLORIDE ION, Suppressor of tumorigenicity 14 protein | | Authors: | Mueller, J.M, Merkl, S, Keils, A, Pilgram, O, Steinmetzer, T. | | Deposit date: | 2019-10-28 | | Release date: | 2020-11-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
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3KIN
 | | KINESIN (DIMERIC) FROM RATTUS NORVEGICUS | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, KINESIN HEAVY CHAIN | | Authors: | Kozielski, F, Sack, S, Marx, A, Thormahlen, M, Schonbrunn, E, Biou, V, Thompson, A, Mandelkow, E.-M, Mandelkow, E. | | Deposit date: | 1997-08-25 | | Release date: | 1998-10-14 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The crystal structure of dimeric kinesin and implications for microtubule-dependent motility.
Cell(Cambridge,Mass.), 91, 1997
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7DSL
 | | Overall structure of the LAT1-4F2hc bound with JX-078 | | Descriptor: | (2~{S})-2-azanyl-7-[(2-phenylphenyl)methoxy]-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yan, R.H, Li, Y.N, Zhang, Y.Y, Zhong, X.Y, Zhou, Q. | | Deposit date: | 2020-12-31 | | Release date: | 2021-03-10 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Mechanism of substrate transport and inhibition of the human LAT1-4F2hc amino acid transporter.
Cell Discov, 7, 2021
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7DSQ
 | | Overall structure of the LAT1-4F2hc bound with 3,5-diiodo-L-tyrosine | | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3,5-DIIODOTYROSINE, ... | | Authors: | Yan, R.H, Li, Y.N, Zhang, Y.Y, Zhong, X.Y, Zhou, Q. | | Deposit date: | 2020-12-31 | | Release date: | 2021-03-10 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Mechanism of substrate transport and inhibition of the human LAT1-4F2hc amino acid transporter.
Cell Discov, 7, 2021
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7DSN
 | | Overall structure of the LAT1-4F2hc bound with JX-119 | | Descriptor: | (2~{S})-2-azanyl-7-[[2-(1,3-benzoxazol-2-yl)phenyl]methoxy]-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yan, R.H, Li, Y.N, Zhang, Y.Y, Zhong, X.Y, Zhou, Q. | | Deposit date: | 2020-12-31 | | Release date: | 2021-03-10 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Mechanism of substrate transport and inhibition of the human LAT1-4F2hc amino acid transporter.
Cell Discov, 7, 2021
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7DSK
 | | Overall structure of the LAT1-4F2hc bound with JX-075 | | Descriptor: | (2~{S})-2-azanyl-7-(naphthalen-1-ylmethoxy)-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yan, R.H, Li, Y.N, Zhang, Y.Y, Zhong, X.Y, Zhou, Q. | | Deposit date: | 2020-12-31 | | Release date: | 2021-03-10 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Mechanism of substrate transport and inhibition of the human LAT1-4F2hc amino acid transporter.
Cell Discov, 7, 2021
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7AT8
 | | Histone H3 recognition by nucleosome-bound PRC2 subunit EZH2. | | Descriptor: | Histone H2A, Histone H2B 1.1, Histone H3.2, ... | | Authors: | Finogenova, K, Benda, C, Schaefer, I.B, Poepsel, S, Strauss, M, Mueller, J. | | Deposit date: | 2020-10-29 | | Release date: | 2020-12-09 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Structural basis for PRC2 decoding of active histone methylation marks H3K36me2/3.
Elife, 9, 2020
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8PJN
 | | Catalytic module of human CTLH E3 ligase bound to multiphosphorylated UBE2H~ubiquitin | | Descriptor: | E3 ubiquitin-protein transferase MAEA, E3 ubiquitin-protein transferase RMND5A, Ubiquitin, ... | | Authors: | Chrustowicz, J, Sherpa, D, Prabu, R.J, Schulman, B.A. | | Deposit date: | 2023-06-23 | | Release date: | 2024-01-03 | | Last modified: | 2025-07-09 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Multisite phosphorylation dictates selective E2-E3 pairing as revealed by Ubc8/UBE2H-GID/CTLH assemblies.
Mol.Cell, 84, 2024
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8PMQ
 | | Catalytic module of yeast GID E3 ligase bound to multiphosphorylated Ubc8~ubiquitin | | Descriptor: | E3 ubiquitin-protein ligase RMD5, Protein FYV10, Ubiquitin, ... | | Authors: | Chrustowicz, J, Sherpa, D, Prabu, R.J, Schulman, B.A. | | Deposit date: | 2023-06-29 | | Release date: | 2024-01-03 | | Last modified: | 2025-07-09 | | Method: | ELECTRON MICROSCOPY (3.53 Å) | | Cite: | Multisite phosphorylation dictates selective E2-E3 pairing as revealed by Ubc8/UBE2H-GID/CTLH assemblies.
Mol.Cell, 84, 2024
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5I96
 | | Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with AG-221 (Enasidenib) Inhibitor. | | Descriptor: | 2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol, ACETATE ION, CALCIUM ION, ... | | Authors: | Wei, W, Zhang, B, Jin, L, Jiang, F, DeLaBarre, B, Travins, J.A, Padyana, A.K. | | Deposit date: | 2016-02-19 | | Release date: | 2017-03-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations.
Cancer Discov, 7, 2017
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5I95
 | | Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase R140Q Mutant Homodimer bound to NADPH and alpha-Ketoglutaric acid | | Descriptor: | 2-OXOGLUTARIC ACID, ACETATE ION, CALCIUM ION, ... | | Authors: | Zhang, B, Jin, L, Wu, W, Jiang, F, DeLaBarre, B, Travins, J.A, Padyana, A.K. | | Deposit date: | 2016-02-19 | | Release date: | 2017-03-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations.
Cancer Discov, 7, 2017
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2M54
 | | Refined NMR solution structure of metal-modified DNA | | Descriptor: | DNA (5'-D(*TP*TP*AP*AP*TP*TP*TP*(D33)P*(D33)P*(D33)P*AP*AP*AP*TP*TP*AP*A)-3'), SILVER ION | | Authors: | Kumbhar, S, Johannsen, S, Sigel, R.K, Waller, M.P, Mueller, J. | | Deposit date: | 2013-02-13 | | Release date: | 2013-05-15 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | A QM/MM refinement of an experimental DNA structure with metal-mediated base pairs.
J.Inorg.Biochem., 127, 2013
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2KE8
 | | NMR solution structure of metal-modified DNA | | Descriptor: | DNA (5'-D(*TP*TP*AP*AP*TP*TP*TP*(D33)P*(D33)P*(D33)P*AP*AP*AP*TP*TP*AP*A)-3'), SILVER ION | | Authors: | Johannsen, S, Duepre, N, Boehme, D, Mueller, J, Sigel, R.K.O. | | Deposit date: | 2009-01-27 | | Release date: | 2010-02-09 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a DNA double helix with consecutive metal-mediated base pairs.
Nat.Chem., 2, 2010
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5J8Y
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8PP7
 | | human RYBP-PRC1 bound to mononucleosome | | Descriptor: | DNA (215-mer), E3 ubiquitin-protein ligase RING2, Histone H2A, ... | | Authors: | Ciapponi, M, Benda, C, Mueller, J. | | Deposit date: | 2023-07-06 | | Release date: | 2024-03-27 | | Last modified: | 2025-07-09 | | Method: | ELECTRON MICROSCOPY (2.91 Å) | | Cite: | Structural basis of the histone ubiquitination read-write mechanism of RYBP-PRC1.
Nat.Struct.Mol.Biol., 31, 2024
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8PP6
 | | human RYBP-PRC1 bound to H2AK118ub1 nucleosome | | Descriptor: | DNA (215-MER), Histone H2A, Histone H2B, ... | | Authors: | Ciapponi, M, Benda, C, Mueller, J. | | Deposit date: | 2023-07-06 | | Release date: | 2024-04-03 | | Last modified: | 2025-07-09 | | Method: | ELECTRON MICROSCOPY (3.18 Å) | | Cite: | Structural basis of the histone ubiquitination read-write mechanism of RYBP-PRC1.
Nat.Struct.Mol.Biol., 31, 2024
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4M97
 | | Calcium-Dependent Protein Kinase 1 from Neospora caninum | | Descriptor: | Calmodulin-like domain protein kinase isoenzyme gamma, related | | Authors: | Merritt, E.A. | | Deposit date: | 2013-08-14 | | Release date: | 2013-10-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Neospora caninum Calcium-Dependent Protein Kinase 1 Is an Effective Drug Target for Neosporosis Therapy.
Plos One, 9, 2014
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9GFY
 | | Endothiapepsin in complex with pepstatin soaked at pH 7.6 | | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, PENTAETHYLENE GLYCOL, ... | | Authors: | Mueller, J.M, Glinca, S. | | Deposit date: | 2024-08-12 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Protonation Effects in Protein-Ligand Complexes - A Case Study of Endothiapepsin and Pepstatin A with Computational and Experimental Methods.
Chemmedchem, 20, 2025
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4MXA
 | | CDPK1 from Neospora caninum in complex with inhibitor RM-1-132 | | Descriptor: | 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-like domain protein kinase isoenzyme gamma, related | | Authors: | Merritt, E.A. | | Deposit date: | 2013-09-26 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Neospora caninum Calcium-Dependent Protein Kinase 1 Is an Effective Drug Target for Neosporosis Therapy.
Plos One, 9, 2014
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4NJ3
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4MX9
 | | CDPK1 from Neospora caninum in complex with inhibitor UW1294 | | Descriptor: | 3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-like domain protein kinase isoenzyme gamma, related | | Authors: | Merritt, E.A. | | Deposit date: | 2013-09-26 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Neospora caninum Calcium-Dependent Protein Kinase 1 Is an Effective Drug Target for Neosporosis Therapy.
Plos One, 9, 2014
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5OQD
 | | PHD2 and winged-helix domain of Polycomblike | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHATE ION, Polycomb protein Pcl, ... | | Authors: | Choi, J, Benda, C, Mueller, J. | | Deposit date: | 2017-08-11 | | Release date: | 2017-11-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.447 Å) | | Cite: | DNA binding by PHF1 prolongs PRC2 residence time on chromatin and thereby promotes H3K27 methylation.
Nat. Struct. Mol. Biol., 24, 2017
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3FE3
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