6TXV
 
 | | A25T Transthyretin structure in complex with Tolcalpone | | Descriptor: | Tolcapone, Transthyretin | | Authors: | Varejao, N, Reverter, D, Pinheiro, F, Pallares, I, Ventura, S. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Tolcapone, a potent aggregation inhibitor for the treatment of familial leptomeningeal amyloidosis.
Febs J., 288, 2021
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7F2N
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9E0Q
 | | CryoEM structure of inducible Lysine decarboxylase from Hafnia alvei D-hydrazino-Lysine analog at 2.3 Angstrom resolution | | Descriptor: | (2R)-6-amino-2-[(2E)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]hexanoic acid, Lysine decarboxylase, inducible | | Authors: | Duhoo, Y, Desfosses, A, Gutsche, I, Doukov, T.I, Berkowitz, D.B. | | Deposit date: | 2024-10-18 | | Release date: | 2025-07-30 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | alpha-Hydrazino Acids Inhibit Pyridoxal Phosphate-Dependent Decarboxylases via "Catalytically Correct" Ketoenamine Tautomers: A Special Motif for Chemical Biology and Drug Discovery?
Acs Catalysis, 15, 2025
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1PD8
 | | Analysis of Three Crystal Structure Determinations of a 5-Methyl-6-N-Methylanilino Pyridopyrimidine Antifolate Complex with Human Dihydrofolate Reductase | | Descriptor: | 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V, Luft, J.R, Pangborn, W, Gangjee, A. | | Deposit date: | 2003-05-19 | | Release date: | 2003-12-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Analysis of three crystal structure determinations of a 5-methyl-6-N-methylanilino pyridopyrimidine antifolate complex with human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 59, 2003
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1PD9
 | | Analysis of Three Crystal Structure Determinations of a 5-Methyl-6-N-Methylanilino Pyridopyrimidine antifolate Complex with Human Dihydrofolate Reductase | | Descriptor: | 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE, Dihydrofolate reductase, SULFATE ION | | Authors: | Cody, V, Luft, J.R, Pangborn, W, Gangjee, A. | | Deposit date: | 2003-05-19 | | Release date: | 2003-12-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Analysis of three crystal structure determinations of a 5-methyl-6-N-methylanilino pyridopyrimidine antifolate complex with human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 59, 2003
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7D18
 | | Crystal structure of Acidobacteriales bacterium glutaminyl cyclase | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Peptidase M28, ... | | Authors: | Huang, K.-F, Huang, J.-S, Wu, M.-L, Hsieh, W.-L, Wang, A.H.-J. | | Deposit date: | 2020-09-14 | | Release date: | 2021-04-14 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.332 Å) | | Cite: | A Unique Carboxylic-Acid Hydrogen-Bond Network (CAHBN) Confers Glutaminyl Cyclase Activity on M28 Family Enzymes.
J.Mol.Biol., 433, 2021
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9OMT
 | | X-ray structure of paraoxon (POX)-inhibited human acetylcholinesterase (hAChE) in complex with bis-oxime reactivator LG-1922 | | Descriptor: | (2E)-2-(hydroxyimino)-N-{3-[(3R)-3-(2-{[(2E)-2-(hydroxyimino)acetyl]amino}ethyl)piperidin-1-yl]propyl}acetamide, Acetylcholinesterase, DIETHYL PHOSPHONATE, ... | | Authors: | Kovalevsky, A, Radic, Z, Gerlits, O. | | Deposit date: | 2025-05-14 | | Release date: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (2.704 Å) | | Cite: | Kinetic and structural evidence for specific DMSO interference with reversible binding of uncharged bis-oximes to hAChE and their reactivation kinetics of OP-hAChE.
Chem.Biol.Interact., 419, 2025
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9OGK
 | | Refinement of PDB-3J5R against EMD-8117 using EMAN2 | | Descriptor: | Transient receptor potential cation channel subfamily V member 1 | | Authors: | Chen, M. | | Deposit date: | 2025-04-30 | | Release date: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Building molecular model series from heterogeneous CryoEM structures using Gaussian mixture models and deep neural networks.
Commun Biol, 8, 2025
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9OMS
 | | X-ray structure of human acetylcholinesterase (hAChE) in complex with bis-oxime reactivator LG-1922 | | Descriptor: | 2-(hydroxyimino)-N-{2-[(3S)-1-(3-{[(2E)-2-(hydroxyimino)acetyl]amino}propyl)piperidin-3-yl]ethyl}acetamide, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Kovalevsky, A, Radic, Z, Gerlits, O. | | Deposit date: | 2025-05-14 | | Release date: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Kinetic and structural evidence for specific DMSO interference with reversible binding of uncharged bis-oximes to hAChE and their reactivation kinetics of OP-hAChE.
Chem.Biol.Interact., 419, 2025
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7CEQ
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7CEP
 | | Crystal structure of L-cycloserine-bound form of cysteine desulfurase SufS from Bacillus subtilis | | Descriptor: | (5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate, Cysteine desulfurase SufS, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Nakamura, R, Yasuhiro, T, Fujishiro, T. | | Deposit date: | 2020-06-24 | | Release date: | 2021-06-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Cycloserine enantiomers inhibit PLP-dependent cysteine desulfurase SufS via distinct mechanisms.
Febs J., 2022
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7CER
 | | Crystal structure of D-cycloserine-bound form of cysteine desulfurase SufS H121A from Bacillus subtilis | | Descriptor: | Cysteine desulfurase SufS, D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,O-CYCLOSERYLAMIDE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Nakamura, R, Takahashi, Y, Fujishiro, T. | | Deposit date: | 2020-06-24 | | Release date: | 2021-06-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Cycloserine enantiomers inhibit PLP-dependent cysteine desulfurase SufS via distinct mechanisms.
Febs J., 2022
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7CES
 | | Crystal structure of L-cycloserine-bound form of cysteine desulfurase SufS H121A from Bacillus subtilis | | Descriptor: | (5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate, Cysteine desulfurase SufS, DI(HYDROXYETHYL)ETHER | | Authors: | Nakamura, R, Takahashi, Y, Fujishiro, T. | | Deposit date: | 2020-06-24 | | Release date: | 2021-06-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Cycloserine enantiomers inhibit PLP-dependent cysteine desulfurase SufS via distinct mechanisms.
Febs J., 2022
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7CEO
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3OXK
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5BYZ
 | | ERK5 in complex with small molecule | | Descriptor: | 4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]benzamide, GLYCEROL, Mitogen-activated protein kinase 7 | | Authors: | Chen, H, Tucker, J, Wang, X, Gavine, P.R, Philips, C, Augustin, M.A, Schreiner, P, Steinbacher, S, Preston, M, Ogg, D. | | Deposit date: | 2015-06-11 | | Release date: | 2016-05-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Acta Crystallogr D Struct Biol, 72, 2016
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5BYY
 | | ERK5 IN COMPLEX WITH SMALL MOLECULE | | Descriptor: | 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Mitogen-activated protein kinase 7 | | Authors: | Chen, H, Tucker, J, Wang, X, Gavine, P.R, Philips, C, Augustin, M.A, Schreiner, P, Steinbacher, S, Preston, M, Ogg, D. | | Deposit date: | 2015-06-11 | | Release date: | 2016-05-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Acta Crystallogr D Struct Biol, 72, 2016
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3OMF
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6A8M
 | | N-terminal domain of FACT complex subunit SPT16 from Eremothecium gossypii (Ashbya gossypii) | | Descriptor: | FACT complex subunit SPT16 | | Authors: | Gaur, N.K, Are, V.N, Durani, V, Ghosh, B, Kumar, A, Kulkarni, K, Makde, R.D. | | Deposit date: | 2018-07-09 | | Release date: | 2018-08-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Evolutionary conservation of protein dynamics: insights from all-atom molecular dynamics simulations of 'peptidase' domain of Spt16.
J.Biomol.Struct.Dyn., 2021
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5FUO
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7E6C
 | | Crystal structure of L-cycloserine-bound form of cysteine desulfurase SufS C361A from Bacillus subtilis | | Descriptor: | (5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate, 1,2-ETHANEDIOL, Cysteine desulfurase SufS, ... | | Authors: | Nakamura, R, Takahashi, Y, Fujishiro, T. | | Deposit date: | 2021-02-22 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Cycloserine enantiomers inhibit PLP-dependent cysteine desulfurase SufS via distinct mechanisms.
Febs J., 289, 2022
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7E6E
 | | Crystal structure of PMP-bound form of cysteine desulfurase SufS R376A from Bacillus subtilis in D-cycloserine-inhibition | | Descriptor: | 1,2-ETHANEDIOL, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Cysteine desulfurase SufS, ... | | Authors: | Nakamura, R, Takahashi, Y, Fujishiro, T. | | Deposit date: | 2021-02-22 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Cycloserine enantiomers inhibit PLP-dependent cysteine desulfurase SufS via distinct mechanisms.
Febs J., 289, 2022
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7E6A
 | | Crystal structure of cysteine desulfurase SufS C361A from Bacillus subtilis | | Descriptor: | 1,2-ETHANEDIOL, Cysteine desulfurase SufS, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Nakamura, R, Takahashi, Y, Fujishiro, T. | | Deposit date: | 2021-02-22 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Cycloserine enantiomers inhibit PLP-dependent cysteine desulfurase SufS via distinct mechanisms.
Febs J., 289, 2022
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7E6B
 | | Crystal structure of PMP-bound form of cysteine desulfurase SufS C361A from Bacillus subtilis | | Descriptor: | 1,2-ETHANEDIOL, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Cysteine desulfurase SufS, ... | | Authors: | Nakamura, R, Takahashi, Y, Fujishiro, T. | | Deposit date: | 2021-02-22 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Cycloserine enantiomers inhibit PLP-dependent cysteine desulfurase SufS via distinct mechanisms.
Febs J., 289, 2022
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7E6F
 | | Crystal structure of PMP-bound form of cysteine desulfurase SufS R376A from Bacillus subtilis in L-cycloserine-inhibition | | Descriptor: | 1,2-ETHANEDIOL, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Cysteine desulfurase SufS, ... | | Authors: | Nakamura, R, Takahashi, Y, Fujishiro, T. | | Deposit date: | 2021-02-22 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Cycloserine enantiomers inhibit PLP-dependent cysteine desulfurase SufS via distinct mechanisms.
Febs J., 289, 2022
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