7JOU
 
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7JQ0
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI3 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JOV
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7JQ1
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI4 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-L-phenylalaninamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JPZ
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI1 | | Descriptor: | (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JQ5
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8 | | Descriptor: | 3C-like proteinase, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JQ3
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI6 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JS8
 | | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ETHYL KETONE INHIBITOR CONTAINING A SPIRO-BICYCLIC GROUP (COMPOUND 22) | | Descriptor: | (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2020-08-14 | | Release date: | 2021-08-11 | | Method: | X-RAY DIFFRACTION (1.634 Å) | | Cite: | Discovery of Ethyl Ketone-Based Highly Selective HDACs 1, 2, 3 Inhibitors for HIV Latency Reactivation with Minimum Cellular Potency Serum Shift and Reduced hERG Activity.
J.Med.Chem., 64, 2021
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7UU9
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7UUA
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8 | | Descriptor: | 3C-like proteinase nsp5, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2022-04-28 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
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7UUE
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI85 | | Descriptor: | 3C-like proteinase nsp5, benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2022-04-28 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
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7UU6
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7UU8
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7UUB
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2022-04-28 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
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7UUD
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2022-04-28 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
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7UUC
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19 | | Descriptor: | 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2022-04-28 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
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7UU7
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7VFU
 | | Human N-type voltage gated calcium channel CaV2.2-alpha2/delta1-beta1 complex, bound to ziconotide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Dong, Y, Gao, Y, Wang, Y, Zhao, Y. | | Deposit date: | 2021-09-13 | | Release date: | 2021-11-03 | | Last modified: | 2022-02-16 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Closed-state inactivation and pore-blocker modulation mechanisms of human Ca V 2.2.
Cell Rep, 37, 2021
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7VFW
 | | Human N-type voltage gated calcium channel CaV2.2-alpha2/delta1-beta1 complex, bound to CaV2.2-blocker1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole, CALCIUM ION, ... | | Authors: | Dong, Y, Gao, Y, Wang, Y, Zhao, Y. | | Deposit date: | 2021-09-13 | | Release date: | 2021-11-03 | | Last modified: | 2022-02-16 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Closed-state inactivation and pore-blocker modulation mechanisms of human Ca V 2.2.
Cell Rep, 37, 2021
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7VFV
 | | Human N-type voltage gated calcium channel CaV2.2-alpha2/delta1-beta1 complex, bound to PD173212 | | Descriptor: | (2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Dong, Y, Gao, Y, Wang, Y, Zhao, Y. | | Deposit date: | 2021-09-13 | | Release date: | 2021-11-03 | | Last modified: | 2022-02-16 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Closed-state inactivation and pore-blocker modulation mechanisms of human Ca V 2.2.
Cell Rep, 37, 2021
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7VFS
 | | Human N-type voltage gated calcium channel CaV2.2-alpha2/delta1-beta1 complex, apo state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Dong, Y, Gao, Y, Wang, Y, Zhao, Y. | | Deposit date: | 2021-09-13 | | Release date: | 2021-11-03 | | Last modified: | 2022-02-16 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Closed-state inactivation and pore-blocker modulation mechanisms of human Ca V 2.2.
Cell Rep, 37, 2021
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7VLN
 | | NSD2-PWWP1 domain bound with an imidazol-5-yl benzonitrile compound | | Descriptor: | 4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzenecarbonitrile, Histone-lysine N-methyltransferase NSD2 | | Authors: | Cao, D.Y, Li, Y.L, Li, J, Xiong, B. | | Deposit date: | 2021-10-05 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Structure-Based Discovery of a Series of NSD2-PWWP1 Inhibitors.
J.Med.Chem., 65, 2022
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7W9B
 | | SARS-CoV-2 Delta S-ACE2-C2b | | Descriptor: | Angiotensin-converting enzyme 2, Spike glycoprotein | | Authors: | Cong, Y, Liu, C.X. | | Deposit date: | 2021-12-09 | | Release date: | 2022-01-12 | | Last modified: | 2022-03-02 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis for SARS-CoV-2 Delta variant recognition of ACE2 receptor and broadly neutralizing antibodies.
Nat Commun, 13, 2022
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7W99
 | | SARS-CoV-2 Delta S-ACE2-C2a | | Descriptor: | Angiotensin-converting enzyme 2, Spike glycoprotein | | Authors: | Cong, Y, Liu, C.X. | | Deposit date: | 2021-12-09 | | Release date: | 2022-01-12 | | Last modified: | 2022-03-02 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis for SARS-CoV-2 Delta variant recognition of ACE2 receptor and broadly neutralizing antibodies.
Nat Commun, 13, 2022
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7W9C
 | | SARS-CoV-2 Delta S-ACE2-C3 | | Descriptor: | Angiotensin-converting enzyme 2, Spike glycoprotein | | Authors: | Cong, Y, Liu, C.X. | | Deposit date: | 2021-12-09 | | Release date: | 2022-01-12 | | Last modified: | 2022-03-02 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural basis for SARS-CoV-2 Delta variant recognition of ACE2 receptor and broadly neutralizing antibodies.
Nat Commun, 13, 2022
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