8Q9H
 
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8Q97
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8Q8L
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8Q8U
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8Q9D
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8Q8W
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8Q8Y
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8Q8Z
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8Q9A
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8Q9E
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8Q8E
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8Q8X
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8Q9B
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5FVU
 | | Structure of human nNOS R354A G357D mutant heme domain in complex with 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl) pyridin-2-amine | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl)pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2016-02-10 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.224 Å) | | Cite: | Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker.
J.Med.Chem., 59, 2016
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8QJJ
 | | CTE type II (tau intermediate amyloid) | | Descriptor: | Isoform Tau-D of Microtubule-associated protein tau | | Authors: | Lovestam, S, Scheres, S.H.W. | | Deposit date: | 2023-09-13 | | Release date: | 2023-10-18 | | Last modified: | 2024-01-17 | | Method: | ELECTRON MICROSCOPY (3.35 Å) | | Cite: | Disease-specific tau filaments assemble via polymorphic intermediates.
Nature, 625, 2024
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8Q9C
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5FUM
 | | Mus musculus acetylcholinesterase in complex with AL200 | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-(biphenyl-4-yloxy)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]ethanone, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Knutsson, S, Engdahl, C, Ekstrom, F, Linusson, A. | | Deposit date: | 2016-01-28 | | Release date: | 2016-09-21 | | Last modified: | 2018-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Selective Inhibitors Targeting Acetylcholinesterase 1 from Disease-Transmitting Mosquitoes.
J.Med.Chem., 17, 2016
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5JS6
 | | Crystal structure of 17beta-hydroxysteroid dehydrogenase 14 T205 variant in complex with NAD. | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2016-05-07 | | Release date: | 2016-07-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
J.Med.Chem., 59, 2016
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6FAG
 | | Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-(2-methoxyphenyl)urea inhibitor | | Descriptor: | 1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, Carbonic anhydrase 1, GLYCEROL, ... | | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | | Deposit date: | 2017-12-15 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J.Med.Chem., 61, 2018
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1HDQ
 | | Crystal structure of bovine pancreatic carboxypeptidase A complexed with D-N-hydroxyaminocarbonyl phenylalanine at 2.3 A | | Descriptor: | CARBOXYPEPTIDASE A, D-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE, ZINC ION | | Authors: | Cho, J.H, Ha, N.-C, Chung, S.J, Kim, D.H, Choi, K.Y, Oh, B.-H. | | Deposit date: | 2000-11-17 | | Release date: | 2001-11-15 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Insight Into the Stereochemistry in the Inhibition of Carboxypeptidase a with N-(Hydroxyaminocarbonyl)Phenylalanine: Binding Modes of an Enantiomeric Pair of the Inhibitor to Carboxypeptidase A
Bioorg.Med.Chem., 10, 2002
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5JSF
 | | Crystal structure of 17beta-hydroxysteroid dehydrogenase 14 S205 variant in complex with NAD. | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2016-05-08 | | Release date: | 2016-07-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.842 Å) | | Cite: | New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
J.Med.Chem., 59, 2016
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5FPA
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4RBW
 | | Crystal structure of human alpha-defensin 5, HD5 (Thr7Arg Glu21Arg mutant) | | Descriptor: | CHLORIDE ION, Defensin-5, SULFATE ION | | Authors: | Pazgier, M, Gohain, N, Tolbert, W.D. | | Deposit date: | 2014-09-13 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design of a potent antibiotic peptide based on the active region of human defensin 5.
J.Med.Chem., 58, 2015
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7X8X
 | | structural insights into Mycobacterium tuberculosis ClpP1P2 inhibition by Cediranib: implications for developing antimicrobial agents targeting Clp protease | | Descriptor: | 4-[1-[3-[4-[(4-fluoranyl-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-quinazolin-7-yl]oxypropyl]piperidin-4-yl]benzamide, 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit 1, ... | | Authors: | Bao, R, Luo, Y.F, Zhu, Y.B, Yang, Y, Zhou, Y.Z. | | Deposit date: | 2022-03-15 | | Release date: | 2023-04-12 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | Discovery and Mechanistic Study of Novel Mycobacterium tuberculosis ClpP1P2 Inhibitors
J.Med.Chem., 66, 2023
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8DW1
 | | Crystal structure of a host-guest complex with 5'-CTTAGTTATAACTAAG-3' | | Descriptor: | DNA (5'-D(*CP*TP*TP*AP*GP*TP*TP*A)-3'), DNA (5'-D(P*TP*AP*AP*CP*TP*AP*AP*G)-3'), reverse transcriptase | | Authors: | Georgiadis, M.M. | | Deposit date: | 2022-07-30 | | Release date: | 2023-01-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.849 Å) | | Cite: | Two distinct rotations of bithiazole DNA intercalation revealed by direct comparison of crystal structures of Co(III)•bleomycin A 2 and B 2 bound to duplex 5'-TAGTT sites.
Bioorg.Med.Chem., 77, 2023
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