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7C8B
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BU of 7c8b by Molmil
Crystal structure of the SARS-CoV-2 main protease in complex with Z-VAD(OMe)-FMK
Descriptor: 3C-like proteinase, CHLORIDE ION, Z-VAD(OMe)-FMK
Authors:Zeng, R, Qiao, J.X, Wang, Y.F, Li, Y.S, Yao, R, Yang, S.Y, Lei, J.
Deposit date:2020-05-29
Release date:2020-09-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of the SARS-CoV-2 main protease in complex with Z-VAD(OMe)-FMK
To Be Published
7CX9
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BU of 7cx9 by Molmil
Crystal structure of the SARS-CoV-2 main protease in complex with INZ-1
Descriptor: 3-iodanyl-1~{H}-indazole-7-carbaldehyde, 3C-like proteinase, CHLORIDE ION, ...
Authors:Zeng, R, Liu, X.L, Qiao, J.X, Nan, J.S, Wang, Y.F, Li, Y.S, Yang, S.Y, Lei, J.
Deposit date:2020-09-01
Release date:2020-09-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Crystal structure of the SARS-CoV-2 main protease in complex with INZ-1
To Be Published
3CS7
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BU of 3cs7 by Molmil
FACTOR XA IN COMPLEX WITH THE INHIBITOR 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
Descriptor: 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one, CALCIUM ION, Coagulation factor X
Authors:Alexander, R.S.
Deposit date:2008-04-09
Release date:2008-07-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Achieving structural diversity using the perpendicular conformation of alpha-substituted phenylcyclopropanes to mimic the bioactive conformation of ortho-substituted biphenyl P4 moieties: discovery of novel, highly potent inhibitors of Factor Xa.
Bioorg.Med.Chem.Lett., 18, 2008
2P93
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BU of 2p93 by Molmil
Factor xa in complex with the inhibitor 5-chloro-N-(2-(4-(2-oxopyridin-1(2H)-yl)benzamido)ethyl)thiophene-2-carboxamide
Descriptor: 5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE, Factor Xa
Authors:Chang, C.-H.
Deposit date:2007-03-23
Release date:2007-07-24
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:SAR and X-ray structures of enantiopure 1,2-cis-(1R,2S)-cyclopentyldiamine and cyclohexyldiamine derivatives as inhibitors of coagulation Factor Xa
Bioorg.Med.Chem.Lett., 17, 2007
2P94
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BU of 2p94 by Molmil
Factor xa in complex with the inhibitor 3-chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide
Descriptor: 3-CHLORO-N-((1R,2S) -2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)CYCLOHEXYL)-1H-INDOLE-6-CARBOXAMIDE, Factor Xa
Authors:Chang, C.-H.
Deposit date:2007-03-23
Release date:2007-07-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:SAR and X-ray structures of enantiopure 1,2-cis-(1R,2S)-cyclopentyldiamine and cyclohexyldiamine derivatives as inhibitors of coagulation Factor Xa
Bioorg.Med.Chem.Lett., 17, 2007
2P95
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BU of 2p95 by Molmil
Factor xa in complex with the inhibitor 5-chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-YL)benzamido) cyclopentyl)thiophene-2-carboxamide
Descriptor: 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE, Factor Xa
Authors:Chang, C.-H.
Deposit date:2007-03-23
Release date:2007-07-24
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:SAR and X-ray structures of enantiopure 1,2-cis-(1R,2S)-cyclopentyldiamine and cyclohexyldiamine derivatives as inhibitors of coagulation Factor Xa
Bioorg.Med.Chem.Lett., 17, 2007
7C2J
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BU of 7c2j by Molmil
Crystal structure of nsp16-nsp10 heterodimer from SARS-CoV-2 in complex with SAM (without additional SAM during crystallization)
Descriptor: 2'-O-methyltransferase, Non-structural protein 10, S-ADENOSYLMETHIONINE, ...
Authors:Lin, S, Chen, H, Ye, F, Chen, Z.M, Yang, F.L, Zheng, Y, Cao, Y, Qiao, J.X, Yang, S.Y, Lu, G.W.
Deposit date:2020-05-07
Release date:2020-05-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.799 Å)
Cite:Crystal structure of SARS-CoV-2 nsp10/nsp16 2'-O-methylase and its implication on antiviral drug design.
Signal Transduct Target Ther, 5, 2020
7C7P
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BU of 7c7p by Molmil
Crystal structure of the SARS-CoV-2 main protease in complex with Telaprevir
Descriptor: (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase, CHLORIDE ION
Authors:Zeng, R, Qiao, J.X, Wang, Y.F, Li, Y.S, Yao, R, Yang, S.Y, Lei, J.
Deposit date:2020-05-26
Release date:2020-07-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model.
Science, 371, 2021
7COM
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BU of 7com by Molmil
Crystal structure of the SARS-CoV-2 main protease in complex with Boceprevir (space group P212121)
Descriptor: 3C-like proteinase, boceprevir (bound form)
Authors:Zeng, R, Qiao, J.X, Wang, Y.F, Li, Y.S, Yao, R, Liu, J.M, Zhou, Y.L, Chen, P, Yang, S.Y, Lei, J.
Deposit date:2020-08-04
Release date:2020-08-19
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model.
Science, 371, 2021
7C2I
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BU of 7c2i by Molmil
Crystal structure of nsp16-nsp10 heterodimer from SARS-CoV-2 in complex with SAM (with additional SAM during crystallization)
Descriptor: 2'-O-methyltransferase, Non-structural protein 10, S-ADENOSYLMETHIONINE, ...
Authors:Lin, S, Chen, H, Ye, F, Chen, Z.M, Yang, F.L, Zheng, Y, Cao, Y, Qiao, J.X, Yang, S.Y, Lu, G.W.
Deposit date:2020-05-07
Release date:2020-05-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of SARS-CoV-2 nsp10/nsp16 2'-O-methylase and its implication on antiviral drug design.
Signal Transduct Target Ther, 5, 2020
7D3I
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BU of 7d3i by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with MI-23
Descriptor: (3~{S},3~{a}~{S},6~{a}~{R})-2-[3-[3,5-bis(fluoranyl)phenyl]propanoyl]-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase
Authors:Zeng, R, Li, Y.S, Qiao, J.X, Wang, Y.F, Yang, S.Y, Lei, J.
Deposit date:2020-09-19
Release date:2020-10-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.004 Å)
Cite:SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model.
Science, 371, 2021
7FAY
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BU of 7fay by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with (R)-1a
Descriptor: (2~{R})-~{N}-[(1~{R})-2-(~{tert}-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(4-~{tert}-butylphenyl)-2-oxidanyl-propanamide, 3C-like proteinase
Authors:Zeng, R, Quan, B.X, Liu, X.L, Lei, J.
Deposit date:2021-07-08
Release date:2021-07-21
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:An orally available M pro inhibitor is effective against wild-type SARS-CoV-2 and variants including Omicron.
Nat Microbiol, 7, 2022
7FAZ
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BU of 7faz by Molmil
Crystal structure of the SARS-CoV-2 main protease in complex with Y180
Descriptor: (2~{R})-~{N}-dibenzofuran-3-yl-~{N}-[(1~{R})-2-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2-oxidanyl-propanamide, 3C-like proteinase, SODIUM ION
Authors:Zeng, R, Quan, B.X, Liu, X.L, Lei, J.
Deposit date:2021-07-08
Release date:2021-07-21
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:An orally available M pro inhibitor is effective against wild-type SARS-CoV-2 and variants including Omicron.
Nat Microbiol, 7, 2022

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