8ALM
 
 | |
8AHY
 | |
8ALH
 | |
3G6W
 | |
4EPH
 | | CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor | | Descriptor: | 2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid, Carnitine O-palmitoyltransferase 2, mitochondrial, ... | | Authors: | Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M. | | Deposit date: | 2012-04-17 | | Release date: | 2013-04-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.
FEBS Open Bio, 3, 2013
|
|
4EP9
 | | CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX WITH CoA-site inhibitor | | Descriptor: | 4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid, Carnitine O-palmitoyltransferase 2, mitochondrial, ... | | Authors: | Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M. | | Deposit date: | 2012-04-17 | | Release date: | 2013-04-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.
FEBS Open Bio, 3, 2013
|
|
2PHB
 | | An Orally Efficacious Factor Xa Inhibitor | | Descriptor: | (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE, CALCIUM ION, Coagulation factor X, ... | | Authors: | Zhang, E, Kohrt, J.T, Bigge, C.F, Finzel, B.C. | | Deposit date: | 2007-04-10 | | Release date: | 2008-03-25 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The discovery of (2R,4R)-N-(4-chlorophenyl)-N- (2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)-4-methoxypyrrolidine-1,2-dicarboxamide (PD 0348292), an orally efficacious factor Xa inhibitor
Chem.Biol.Drug Des., 70, 2007
|
|
8B7Y
 | | Cryo-EM structure of the E.coli 70S ribosome in complex with the antibiotic Myxovalargin B. | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Koller, T.O, Graf, M, Wilson, D.N. | | Deposit date: | 2022-10-03 | | Release date: | 2023-01-25 | | Last modified: | 2023-02-01 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | The Myxobacterial Antibiotic Myxovalargin: Biosynthesis, Structural Revision, Total Synthesis, and Molecular Characterization of Ribosomal Inhibition.
J.Am.Chem.Soc., 145, 2023
|
|
6DMI
 | | A multiconformer ligand model of 5T5 bound to BACE-1 | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
|
|
8C9J
 | | Crystal structure of human NQO1 by serial femtosecond crystallography | | Descriptor: | ACETATE ION, FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H dehydrogenase [quinone] 1 | | Authors: | Martin-Garcia, J.M, Grieco, A, Ruiz-Fresneda, M.A, Pacheco-Garcia, J.L, Pey, A, Botha, S, Ros, A. | | Deposit date: | 2023-01-23 | | Release date: | 2023-06-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Modular droplet injector for sample conservation providing new structural insight for the conformational heterogeneity in the disease-associated NQO1 enzyme.
Lab Chip, 23, 2023
|
|
6PF0
 | |
6PEZ
 | |
7NTQ
 | | Crystal structure of the SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Dupre, E, Villeret, V, Hanoulle, X. | | Deposit date: | 2021-03-10 | | Release date: | 2022-03-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.495 Å) | | Cite: | Novel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses.
Eur.J.Med.Chem., 250, 2023
|
|
8AEB
 | | SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-(pyridin-3-ylmethyl)thioformamide, ... | | Authors: | Hanoulle, X, Charton, J, Deprez, B. | | Deposit date: | 2022-07-12 | | Release date: | 2023-03-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Novel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses.
Eur.J.Med.Chem., 250, 2023
|
|
6GYG
 | |
8GLT
 | | Backbone model of de novo-designed chlorophyll-binding nanocage O32-15 | | Descriptor: | C2-chlorophyll-comp_O32-15_ctermHis, polyalanine model, C3-comp_O32-15 | | Authors: | Redler, R.L, Ennist, N.M, Wang, S, Baker, D, Ekiert, D.C, Bhabha, G. | | Deposit date: | 2023-03-23 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (6.5 Å) | | Cite: | De novo design of proteins housing excitonically coupled chlorophyll special pairs.
Nat.Chem.Biol., 20, 2024
|
|
6Q3G
 | | Structure of native bacteriophage P68 | | Descriptor: | Arstotzka protein, Head fiber protein, Inner core protein, ... | | Authors: | Dominik, H, Karel, S, Fuzik, T, Plevka, P. | | Deposit date: | 2018-12-04 | | Release date: | 2019-11-06 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structure and genome ejection mechanism ofStaphylococcus aureusphage P68.
Sci Adv, 5, 2019
|
|
7K9Z
 | | Crystal structure of SARS-CoV-2 receptor binding domain in complex with the Fab fragments of neutralizing antibodies 298 and 52 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 298 Fab Heavy Chain, 298 Fab Light Chain, ... | | Authors: | Newton, J.C, Kucharska, I, Rujas, E, Cui, H, Julien, J.P. | | Deposit date: | 2020-09-29 | | Release date: | 2020-10-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Multivalency transforms SARS-CoV-2 antibodies into ultrapotent neutralizers.
Nat Commun, 12, 2021
|
|
7OLX
 | | MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group | | Descriptor: | CHLORIDE ION, Tyrosine-protein kinase Mer, ~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
|
|
7OLV
 | | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group | | Descriptor: | 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
|
|
7OLS
 | | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group | | Descriptor: | 5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
|
|
8QDY
 | |
8QE0
 | | Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 12 | | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M. | | Deposit date: | 2023-08-30 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors.
J.Med.Chem., 67, 2024
|
|
8QE2
 | | Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 21 | | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M. | | Deposit date: | 2023-08-30 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.109 Å) | | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors.
J.Med.Chem., 67, 2024
|
|
8QE3
 | | Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 31 | | Descriptor: | 3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M. | | Deposit date: | 2023-08-30 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.089 Å) | | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors.
J.Med.Chem., 67, 2024
|
|
