8ZMF
 
 | | Crystal structure of an inverse agonist antipsychotic drug derivative-bound 5-HT2C | | Descriptor: | 1-[(4-fluorophenyl)methyl]-1-[(8~{S})-5-methyl-5-azaspiro[2.5]octan-8-yl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea, 5-hydroxytryptamine receptor 2C,Soluble cytochrome b562 | | Authors: | Oguma, T, Asada, H, Sekiguchi, Y, Imono, M, Iwata, S, Kusakabe, K. | | Deposit date: | 2024-05-23 | | Release date: | 2024-08-28 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Dual 5-HT 2A and 5-HT 2C Receptor Inverse Agonist That Affords In Vivo Antipsychotic Efficacy with Minimal hERG Inhibition for the Treatment of Dementia-Related Psychosis.
J.Med.Chem., 67, 2024
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8ZMG
 | | Crystal structure of an inverse agonist antipsychotic drug pimavanserin-bound 5-HT2A | | Descriptor: | 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, Pimavanserin | | Authors: | Oguma, T, Asada, H, Sekiguchi, Y, Imono, M, Iwata, S, Kusakabe, K. | | Deposit date: | 2024-05-23 | | Release date: | 2024-08-28 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Dual 5-HT 2A and 5-HT 2C Receptor Inverse Agonist That Affords In Vivo Antipsychotic Efficacy with Minimal hERG Inhibition for the Treatment of Dementia-Related Psychosis.
J.Med.Chem., 67, 2024
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8ZMR
 | | Vesamicol-bound VAChT | | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Vesicular acetylcholine transporter,DARPinoff7, vesamicol | | Authors: | Zhang, Z, Zhang, Y, Dai, F, Zhang, Y.X, Lee, C.-H. | | Deposit date: | 2024-05-23 | | Release date: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural insights into VAChT neurotransmitter recognition and inhibition.
Cell Res., 2024
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8ZP1
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8ZP2
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8ZR5
 | | Cryo-EM Structure of GPR119-Gs-Firuglipel complex | | Descriptor: | 4-[5-[(1~{R})-1-(4-cyclopropylcarbonylphenoxy)propyl]-1,2,4-oxadiazol-3-yl]-2-fluoranyl-~{N}-[(2~{R})-1-oxidanylpropan-2-yl]benzamide, Glucose-dependent insulinotropic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Wong, T.S, Zeng, Z.C, Xiong, T.T, Gan, S.Y, Qiu, C, Du, Y. | | Deposit date: | 2024-06-04 | | Release date: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.31 Å) | | Cite: | Cryo-EM structure of GPR119-Gs complex
To Be Published
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8ZRK
 | | Cryo-EM structure of GPR119-Gs Complex with small molecule agonist GSK-1292263 | | Descriptor: | 5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole, Glucose-dependent insulinotropic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Wong, T.S, Xiong, T.T, Zeng, Z.C, Gan, S.Y, Qiu, C, Du, Y. | | Deposit date: | 2024-06-04 | | Release date: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.82 Å) | | Cite: | Cryo-EM structure of GPR119-Gs complex
To be published
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8ZSS
 | | Cryo-EM structure of the RO5263397-bound hTAAR1-Gs complex | | Descriptor: | (4~{S})-4-(3-fluoranyl-2-methyl-phenyl)-1,3-oxazolidin-2-amine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Jiang, K.X, Zheng, Y, Xu, F. | | Deposit date: | 2024-06-05 | | Release date: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.07 Å) | | Cite: | The versatile binding landscape of the TAAR1 pocket for LSD and other antipsychotic drug molecules.
Cell Rep, 43, 2024
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8ZSV
 | | Cryo-EM structure of the RO5263397-bound mTAAR1-Gs complex | | Descriptor: | (4~{S})-4-(3-fluoranyl-2-methyl-phenyl)-1,3-oxazolidin-2-amine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Jiang, K.X, Zheng, Y, Xu, F. | | Deposit date: | 2024-06-05 | | Release date: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | The versatile binding landscape of the TAAR1 pocket for LSD and other antipsychotic drug molecules.
Cell Rep, 43, 2024
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8ZTX
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 6b | | Descriptor: | 2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-pyridin-4-yl-benzamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhang, Z.M, Zhou, Z.Q. | | Deposit date: | 2024-06-07 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.70033228795 Å) | | Cite: | Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 2024
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8ZU2
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8g | | Descriptor: | 2-azanyl-5-[2-(1,4-diazepan-1-yl)pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide, GLYCINE, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhang, Z.M, Zhou, Z.Q. | | Deposit date: | 2024-06-07 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.79888582046 Å) | | Cite: | Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 2024
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8ZUD
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8f | | Descriptor: | 2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-(2-morpholin-4-ylpyridin-4-yl)benzamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhang, Z.M, Zhou, Z.Q. | | Deposit date: | 2024-06-08 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.5051008788 Å) | | Cite: | Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 2024
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8ZUL
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8m | | Descriptor: | 2-azanyl-5-[2-[(3~{R})-3-azanylpyrrolidin-1-yl]pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhang, Z.M, Zhou, Z.Q. | | Deposit date: | 2024-06-09 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.80026162696 Å) | | Cite: | Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 2024
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9ASB
 | | Structure of human calcium-sensing receptor in complex with chimeric Gq (miniGisq) protein in nanodiscs | | Descriptor: | (19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zuo, H, Park, J, Frangaj, A, Ye, J, Lu, G, Manning, J.J, Asher, W.B, Lu, Z, Hu, G, Wang, L, Mendez, J, Eng, E, Zhang, Z, Lin, X, Grasucci, R, Hendrickson, W.A, Clarke, O.B, Javitch, J.A, Conigrave, A.D, Fan, Q.R. | | Deposit date: | 2024-02-24 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Promiscuous G-protein activation by the calcium-sensing receptor.
Nature, 629, 2024
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9ASV
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a benzyl 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
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9ASW
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a m-fluorobenzyl 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
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9ASY
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorobenzyl 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
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9ASZ
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a phenylethyl 2-pyrrolidone inhibitor | | Descriptor: | (1S,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
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9AT0
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer) | | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
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9AT1
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (R-enantiomer) | | Descriptor: | (1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, TETRAETHYLENE GLYCOL | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
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9AT2
 | | Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PAN3 inhibitor | | Descriptor: | (6M)-6-(1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-benzotriazole, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase, ... | | Authors: | Geeraerts, Z, Yeh, S.-R. | | Deposit date: | 2024-02-26 | | Release date: | 2024-08-28 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
J.Med.Chem., 67, 2024
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9AT3
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with an ethylcyclohexyl 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
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9AT4
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a methylbicyclo[2.2.1]heptane 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
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9AT5
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
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9AT6
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a methylbicyclo[2.2.1]heptene 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
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