7EHR
 
 | | Levansucrase from Brenneria sp. EniD 312 at 1.33 angstroms resolution | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Xu, W, Ni, D.W, Hou, X.D, Rao, Y.J, Pijning, T, Guskov, A, Mu, W.M. | | Deposit date: | 2021-03-30 | | Release date: | 2022-04-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Crystal Structure of Levansucrase from the Gram-Negative Bacterium Brenneria Provides Insights into Its Product Size Specificity.
J.Agric.Food Chem., 70, 2022
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4GDY
 | | Kynurenine Aminotransferase II inhibitors | | Descriptor: | (5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | | Authors: | Pandit, J. | | Deposit date: | 2012-08-01 | | Release date: | 2012-08-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Discovery of Hydroxamate Bioisosteres as KATII Inhibitors with Improved Oral Bioavailability and Pharmacokinetics
MEDCHEMCOMM, 2012
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4E90
 | | Human phosphodiesterase 9 in complex with inhibitors | | Descriptor: | 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Liu, S. | | Deposit date: | 2012-03-20 | | Release date: | 2013-02-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors.
J.Med.Chem., 55, 2012
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4G2L
 | | Human PDE9 in complex with selective compound | | Descriptor: | 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Liu, S. | | Deposit date: | 2012-07-12 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors.
J.Med.Chem., 55, 2012
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4G2J
 | | Human pde9 in complex with selective compound | | Descriptor: | 1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Liu, S. | | Deposit date: | 2012-07-12 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors.
J.Med.Chem., 55, 2012
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5QCL
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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5QCN
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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8GP7
 | | Structure of Trioxacarcin A covalently bound to RET G4-DNA | | Descriptor: | DNA (5'-D(*GP*GP*GP*GP*CP*GP*GP*GP*GP*CP*GP*GP*GP*GP*CP*GP*GP*GP*GP*T)-3'), Trioxacarcin A, bound form | | Authors: | Yin, S, Cao, C. | | Deposit date: | 2022-08-25 | | Release date: | 2023-09-06 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Trioxacarcin A Interactions with G-Quadruplex DNA Reveal Its Potential New Targets as an Anticancer Agent.
J.Med.Chem., 66, 2023
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5TFU
 | | Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex | | Descriptor: | (4S,6R)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Hsu, M.H, Johnson, E.F. | | Deposit date: | 2016-09-26 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
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5T1W
 | | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality | | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, CHLORIDE ION, ... | | Authors: | Parris, K.D, Vajdos, F. | | Deposit date: | 2016-08-22 | | Release date: | 2017-01-11 | | Last modified: | 2017-01-25 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
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5T1U
 | | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality | | Descriptor: | (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, 1,2-ETHANEDIOL, Beta-secretase 1, ... | | Authors: | Parris, K.D, Vajdos, F. | | Deposit date: | 2016-08-22 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
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8GYN
 | | zebrafish TIPE1 strucutre in complex with PE | | Descriptor: | Tumor necrosis factor alpha-induced protein 8-like protein 1, [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate | | Authors: | Wang, W, Cao, S.J. | | Deposit date: | 2022-09-23 | | Release date: | 2023-04-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structural insight into TIPE1 functioning as a lipid transfer protein.
J.Biomol.Struct.Dyn., 41, 2023
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5TFT
 | | Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex | | Descriptor: | (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Hsu, M.H, Johnson, E.F. | | Deposit date: | 2016-09-26 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
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7XUR
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8HVU
 | | Crystal structure of SARS-Cov-2 main protease G15S mutant in complex with PF07304814 | | Descriptor: | 3C-like proteinase nsp5, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | | Authors: | Zeng, P, Zhang, J, Li, J. | | Deposit date: | 2022-12-28 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Crystal structures of main protease (M pro ) mutants of SARS-CoV-2 variants bound to PF-07304814.
Mol Biomed, 4, 2023
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8HVV
 | | Crystal structure of SARS-Cov-2 main protease S46F mutant in complex with PF07304814 | | Descriptor: | 3C-like proteinase nsp5, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | | Authors: | Zeng, X.Y, Zhang, J, Li, J. | | Deposit date: | 2022-12-28 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structures of main protease (M pro ) mutants of SARS-CoV-2 variants bound to PF-07304814.
Mol Biomed, 4, 2023
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8HVY
 | | Crystal structure of SARS-Cov-2 main protease K90R mutant in complex with PF07304814 | | Descriptor: | 3C-like proteinase nsp5, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | | Authors: | Wang, J, Zhang, J, Li, J. | | Deposit date: | 2022-12-28 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystal structures of main protease (M pro ) mutants of SARS-CoV-2 variants bound to PF-07304814.
Mol Biomed, 4, 2023
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8HVZ
 | | Crystal structure of SARS-Cov-2 main protease V186F mutant in complex with PF07304814 | | Descriptor: | 3C-like proteinase nsp5, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | | Authors: | Zou, X.F, Zhang, J, Li, J. | | Deposit date: | 2022-12-28 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of main protease (M pro ) mutants of SARS-CoV-2 variants bound to PF-07304814.
Mol Biomed, 4, 2023
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8HVW
 | | Crystal structure of SARS-Cov-2 main protease M49I mutant in complex with PF07304814 | | Descriptor: | 3C-like proteinase nsp5, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | | Authors: | Zou, X.F, Zhang, J, Li, J. | | Deposit date: | 2022-12-28 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structures of main protease (M pro ) mutants of SARS-CoV-2 variants bound to PF-07304814.
Mol Biomed, 4, 2023
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8IG5
 | | Crystal structure of SARS main protease in complex with GC376 | | Descriptor: | 3C-like proteinase nsp5, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Lin, C, Zhang, J, Li, J. | | Deposit date: | 2023-02-20 | | Release date: | 2024-03-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Structural Basis for Coronaviral Main Proteases Inhibition by the 3CLpro Inhibitor GC376.
J.Mol.Biol., 436, 2024
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8IG6
 | | Crystal structure of MERS main protease in complex with GC376 | | Descriptor: | N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, ORF1a | | Authors: | Lin, C, Zhang, J, Li, J. | | Deposit date: | 2023-02-20 | | Release date: | 2024-03-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structural Basis for Coronaviral Main Proteases Inhibition by the 3CLpro Inhibitor GC376.
J.Mol.Biol., 436, 2024
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8IG8
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8IG7
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8IG9
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8IGA
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