1LDL
 
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3GLZ
 | | Human Transthyretin (TTR) complexed with(E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic acid (inhibitor 11) | | Descriptor: | 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid, Transthyretin | | Authors: | Mohamedmohaideen, N.N, Palaninathan, S.K, Orlandini, E, Sacchettini, J.C. | | Deposit date: | 2009-03-12 | | Release date: | 2009-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Novel transthyretin amyloid fibril formation inhibitors: synthesis, biological evaluation, and X-ray structural analysis
Plos One, 4, 2009
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5Q0G
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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8UH6
 | | Degrader-induced complex between PTPN2 and CRBN-DDB1 | | Descriptor: | (5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[(4-{1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}piperidine-1-carbonyl)amino]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid, DNA damage-binding protein 1, Protein cereblon, ... | | Authors: | Catalano, C, Bratkowski, M, Scapin, G, Hao, Q. | | Deposit date: | 2023-10-06 | | Release date: | 2024-09-11 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Mechanistic insights into a heterobifunctional degrader-induced PTPN2/N1 complex.
Commun Chem, 7, 2024
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4PW7
 | | structure of UHRF2-SRA in complex with a 5mC-containing DNA | | Descriptor: | 5mC-containing DNA1, 5mC-containing DNA2, E3 ubiquitin-protein ligase UHRF2 | | Authors: | ZHou, T, Xiong, J, Wang, M, Yang, N, Wong, J, Zhu, B, Xu, R.M. | | Deposit date: | 2014-03-19 | | Release date: | 2014-05-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Structural Basis for Hydroxymethylcytosine Recognition by the SRA Domain of UHRF2.
Mol.Cell, 54, 2014
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2Z4G
 | | Histidinol Phosphate Phosphatase from Thermus thermophilus HB8 | | Descriptor: | FE (III) ION, GLYCEROL, Histidinol phosphatase, ... | | Authors: | Omi, R. | | Deposit date: | 2007-06-17 | | Release date: | 2007-11-27 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of Monofunctional Histidinol Phosphate Phosphatase from Thermus thermophilus HB8.
Biochemistry, 46, 2007
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8RIS
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1DL8
 | | CRYSTAL STRUCTURE OF 5-F-9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMIDE BOUND TO D(CGTACG)2 | | Descriptor: | 5-FLUORO-9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMIDE, DNA (5'-D(*CP*GP*TP*AP*CP*G)-3') | | Authors: | Adams, A, Guss, J.M, Collyer, C.A, Denny, W.A, Wakelin, L.P. | | Deposit date: | 1999-12-08 | | Release date: | 2000-10-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Acridinecarboxamide topoisomerase poisons: structural and kinetic studies of the DNA complexes of 5-substituted 9-amino-(N-(2-dimethylamino)ethyl)acridine-4-carboxamides.
Mol.Pharmacol., 58, 2000
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5O7A
 | | Quinolin-6-yloxyacetamides are microtubule destabilizing agents that bind to the colchicine site of tubulin | | Descriptor: | (2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Sharma, A, Olieric, N, Steinmetz, M.O. | | Deposit date: | 2017-06-08 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.495 Å) | | Cite: | Quinolin-6-Yloxyacetamides Are Microtubule Destabilizing Agents That Bind to the Colchicine Site of Tubulin.
Int J Mol Sci, 18, 2017
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4ZDJ
 | | Crystal structure of the M. tuberculosis CTP synthase PyrG in complex with two UTP molecules | | Descriptor: | CTP synthase, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Bellinzoni, M, Barilone, N, Alzari, P.M. | | Deposit date: | 2015-04-17 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Thiophenecarboxamide Derivatives Activated by EthA Kill Mycobacterium tuberculosis by Inhibiting the CTP Synthetase PyrG.
Chem.Biol., 22, 2015
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2V09
 | | SENS161-164DSSN mutant of Bacillus subtilis Oxalate Decarboxylase OxdC | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MANGANESE (II) ION, OXALATE DECARBOXYLASE OXDC | | Authors: | Burrell, M.R, Just, V.J, Bowater, L, Fairhurst, S.A, Requena, L, Lawson, D.M, Bornemann, S. | | Deposit date: | 2007-05-10 | | Release date: | 2007-10-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Oxalate Decarboxylase and Oxalate Oxidase Activities Can be Interchanged with a Specificity Switch of Up to 282 000 by Mutating an Active Site Lid.
Biochemistry, 46, 2007
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5Q0H
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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9BKM
 | | DHODH in complex with Ligand 10 | | Descriptor: | (2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2024-04-29 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 67, 2024
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9BKN
 | | DHODH in complex with Ligand 16 | | Descriptor: | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2024-04-29 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 67, 2024
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9BKO
 | | DHODH in complex with Ligand 26 | | Descriptor: | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2024-04-29 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 67, 2024
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1EY6
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1EYD
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5KCJ
 | | Structure of the human GluN1/GluN2A LBD in complex with GNE6901 | | Descriptor: | 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one, ACETATE ION, GLUTAMIC ACID, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2016-06-06 | | Release date: | 2016-07-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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5Q0D
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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5Q0F
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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3E17
 | | Crystal structure of the second PDZ domain from human Zona Occludens-2 | | Descriptor: | Tight junction protein ZO-2 | | Authors: | Chen, H, Tong, S.L, Teng, M.K, Niu, L.W. | | Deposit date: | 2008-08-01 | | Release date: | 2009-07-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure of the second PDZ domain from human zonula occludens 2
Acta Crystallogr.,Sect.F, 65, 2009
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4ZDI
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6FFE
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7F9D
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96 | | Descriptor: | 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, ... | | Authors: | Manickam, Y, Malhotra, N, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-10-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.497 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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7F9C
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96 | | Descriptor: | 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, ... | | Authors: | Malhotra, N, Manickam, Y, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.196 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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