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PDB: 186 results

1QZT
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Phosphotransacetylase from Methanosarcina thermophila
Descriptor: Phosphate acetyltransferase, SULFATE ION
Authors:Iyer, P.P, Lawrence, S.H, Luther, K.B, Rajashankar, K.R, Yennawar, H.P, Ferry, J.G, Schindelin, H.
Deposit date:2003-09-17
Release date:2004-06-22
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structure of phosphotransacetylase from the methanogenic archaeon Methanosarcina thermophila.
STRUCTURE, 12, 2004
8CZU
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Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d
Descriptor: 3C-like proteinase, [(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Authors:Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2022-05-25
Release date:2022-06-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
8CZT
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Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 15d
Descriptor: 3C-like proteinase, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Authors:Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2022-05-25
Release date:2022-06-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
8CZV
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Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 17d
Descriptor: 3C-like proteinase, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Authors:Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2022-05-25
Release date:2022-06-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
8DGY
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Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d (high resolution)
Descriptor: 3C-like proteinase, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Authors:Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2022-06-24
Release date:2022-07-06
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
2VCO
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Crystal structure of the fimbrial adhesin FimH in complex with its high-mannose epitope
Descriptor: NICKEL (II) ION, PROTEIN FIMH, SULFATE ION, ...
Authors:Wellens, A, Garofalo, C, Nguyen, H, Wyns, L, De Greve, H, Hultgren, S.J, Bouckaert, J.
Deposit date:2007-09-26
Release date:2008-05-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Intervening with Urinary Tract Infections Using Anti-Adhesives Based on the Crystal Structure of the Fimh-Oligomannose-3 Complex.
Plos One, 3, 2008
1L2F
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Crystal structure of NusA from Thermotoga maritima: a structure-based role of the N-terminal domain
Descriptor: N utilization substance protein A
Authors:Shin, D.H, Nguyen, H.H, Jancarik, J, Yokota, H, Kim, R, Kim, S.H, Berkeley Structural Genomics Center (BSGC)
Deposit date:2002-02-20
Release date:2003-09-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of NusA from Thermotoga maritima and functional implication of the N-terminal domain.
Biochemistry, 42, 2003
7U6M
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Albumin binding domain fused to a mutant of the Erwinia asparaginase
Descriptor: ASPARTIC ACID, L-asparaginase
Authors:Lavie, A, Nguyen, H.A.
Deposit date:2022-03-04
Release date:2022-08-31
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:In vivo stabilization of a less toxic asparaginase variant leads to a durable antitumor response in acute leukemia.
Haematologica, 108, 2023
7AIG
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HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR
Descriptor: DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ...
Authors:Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K.
Deposit date:2020-09-27
Release date:2021-01-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues.
J.Med.Chem., 64, 2021
7AIJ
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BU of 7aij by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-METHIONINE TENOFOVIR
Descriptor: DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ...
Authors:Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K.
Deposit date:2020-09-27
Release date:2021-01-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues.
J.Med.Chem., 64, 2021
3C01
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BU of 3c01 by Molmil
Crystal structural of native SpaS C-terminal domain
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, CYSTEINE, SULFATE ION, ...
Authors:Zarivach, R, Deng, W, Vuckovic, M, Felise, H.B, Nguyen, H.V, Miller, S.I, Finlay, B.B, Strynadka, N.C.J.
Deposit date:2008-01-18
Release date:2008-04-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural analysis of the essential self-cleaving type III secretion proteins EscU and SpaS.
Nature, 453, 2008
7AIF
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BU of 7aif by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR WITH BOUND MANGANESE
Descriptor: DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ...
Authors:Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K.
Deposit date:2020-09-27
Release date:2021-01-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues.
J.Med.Chem., 64, 2021
7AID
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BU of 7aid by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND D-ASPARTATE TENOFOVIR
Descriptor: D-Aspartate Tenofovir, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ...
Authors:Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K.
Deposit date:2020-09-26
Release date:2021-01-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues.
J.Med.Chem., 64, 2021
7AII
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BU of 7aii by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-METHIONINE TENOFOVIR WITH BOUND MANGANESE
Descriptor: DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ...
Authors:Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K.
Deposit date:2020-09-27
Release date:2021-01-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues.
J.Med.Chem., 64, 2021
7AHX
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BU of 7ahx by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND D-ASPARTATE TENOFOVIR WITH BOUND MANGANESE
Descriptor: D-Aspartate Tenofovir, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(*TP*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ...
Authors:Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K.
Deposit date:2020-09-25
Release date:2021-01-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues.
J.Med.Chem., 64, 2021
1NQ0
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BU of 1nq0 by Molmil
TR Receptor Mutations Conferring Hormone Resistance and Reduced Corepressor Release Exhibit Decreased Stability in the Nterminal LBD
Descriptor: ARSENIC, Thyroid hormone receptor beta-1, [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID
Authors:Huber, B.R, Desclozeaux, M, West, B.L, Cunha-Lima, S.T, Nguyen, H.T, Baxter, J.D, Ingraham, H.A, Fletterick, R.J.
Deposit date:2003-01-20
Release date:2003-04-15
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Thyroid hormone receptor-beta mutations conferring hormone resistance and reduced corepressor release exhibit decreased stability in the N-terminal ligand-binding domain
Mol.Endocrinol., 17, 2003
7KKJ
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Structure of anti-SARS-CoV-2 Spike nanobody mNb6
Descriptor: CHLORIDE ION, SULFATE ION, Synthetic nanobody mNb6
Authors:Schoof, M.S, Faust, B.F, Saunders, R.A, Sangwan, S, Rezelj, V, Hoppe, N, Boone, M, Billesboelle, C.B, Puchades, C, Azumaya, C.M, Kratochvil, H.T, Zimanyi, M, Desphande, I, Liang, J, Dickinson, S, Nguyen, H.C, Chio, C.M, Merz, G.E, Thompson, M.C, Diwanji, D, Schaefer, K, Anand, A.A, Dobzinski, N, Zha, B.S, Simoneau, C.R, Leon, K, White, K.M, Chio, U.S, Gupta, M, Jin, M, Li, F, Liu, Y, Zhang, K, Bulkley, D, Sun, M, Smith, A.M, Rizo, A.N, Moss, F, Brilot, A.F, Pourmal, S, Trenker, R, Pospiech, T, Gupta, S, Barsi-Rhyne, B, Belyy, V, Barile-Hill, A.W, Nock, S, Liu, Y, Krogan, N.J, Ralston, C.Y, Swaney, D.L, Garcia-Sastre, A, Ott, M, Vignuzzi, M, Walter, P, Manglik, A, QCRG Structural Biology Consortium
Deposit date:2020-10-27
Release date:2020-11-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:An ultrapotent synthetic nanobody neutralizes SARS-CoV-2 by stabilizing inactive Spike.
Science, 370, 2020
7KKK
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SARS-CoV-2 Spike in complex with neutralizing nanobody Nb6
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ...
Authors:Schoof, M.S, Faust, B.F, Saunders, R.A, Sangwan, S, Rezelj, V, Hoppe, N, Boone, M, Billesboelle, C.B, Puchades, C, Azumaya, C.M, Kratochvil, H.T, Zimanyi, M, Desphande, I, Liang, J, Dickinson, S, Nguyen, H.C, Chio, C.M, Merz, G.E, Thompson, M.C, Diwanji, D, Schaefer, K, Anand, A.A, Dobzinski, N, Zha, B.S, Simoneau, C.R, Leon, K, White, K.M, Chio, U.S, Gupta, M, Jin, M, Li, F, Liu, Y, Zhang, K, Bulkley, D, Sun, M, Smith, A.M, Rizo, A.N, Moss, F, Brilot, A.F, Pourmal, S, Trenker, R, Pospiech, T, Gupta, S, Barsi-Rhyne, B, Belyy, V, Barile-Hill, A.W, Nock, S, Liu, Y, Krogan, N.J, Ralston, C.Y, Swaney, D.L, Garcia-Sastre, A, Ott, M, Vignuzzi, M, Walter, P, Manglik, A, QCRG Structural Biology Consortium
Deposit date:2020-10-27
Release date:2020-11-11
Last modified:2021-04-21
Method:ELECTRON MICROSCOPY (3.03 Å)
Cite:An ultrapotent synthetic nanobody neutralizes SARS-CoV-2 by stabilizing inactive Spike.
Science, 370, 2020
7KKL
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SARS-CoV-2 Spike in complex with neutralizing nanobody mNb6
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ...
Authors:Schoof, M.S, Faust, B.F, Saunders, R.A, Sangwan, S, Rezelj, V, Hoppe, N, Boone, M, Billesboelle, C.B, Puchades, C, Azumaya, C.M, Kratochvil, H.T, Zimanyi, M, Desphande, I, Liang, J, Dickinson, S, Nguyen, H.C, Chio, C.M, Merz, G.E, Thompson, M.C, Diwanji, D, Schaefer, K, Anand, A.A, Dobzinski, N, Zha, B.S, Simoneau, C.R, Leon, K, White, K.M, Chio, U.S, Gupta, M, Jin, M, Li, F, Liu, Y, Zhang, K, Bulkley, D, Sun, M, Smith, A.M, Rizo, A.N, Moss, F, Brilot, A.F, Pourmal, S, Trenker, R, Pospiech, T, Gupta, S, Barsi-Rhyne, B, Belyy, V, Barile-Hill, A.W, Nock, S, Liu, Y, Krogan, N.J, Ralston, C.Y, Swaney, D.L, Garcia-Sastre, A, Ott, M, Vignuzzi, M, Walter, P, Manglik, A, QCRG Structural Biology Consortium
Deposit date:2020-10-27
Release date:2020-11-11
Last modified:2021-04-21
Method:ELECTRON MICROSCOPY (2.85 Å)
Cite:An ultrapotent synthetic nanobody neutralizes SARS-CoV-2 by stabilizing inactive Spike.
Science, 370, 2020
1NQ1
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BU of 1nq1 by Molmil
TR Receptor Mutations Conferring Hormone Resistance and Reduced Corepressor Release Exhibit Decreased Stability in the Nterminal LBD
Descriptor: ARSENIC, Thyroid hormone receptor beta-1, [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID
Authors:Huber, B.R, Desclozeaux, M, West, B.L, Cunha-Lima, S.T, Nguyen, H.T, Baxter, J.D, Ingraham, H.A, Fletterick, R.J.
Deposit date:2003-01-20
Release date:2003-04-15
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Thyroid hormone receptor-beta mutations conferring hormone resistance and reduced corepressor release exhibit decreased stability in the N-terminal ligand-binding domain
Mol.Endocrinol., 17, 2003
7M02
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BU of 7m02 by Molmil
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 17c
Descriptor: (1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
7LZV
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 19b
Descriptor: (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
7M00
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 13c
Descriptor: (1R,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
7LZW
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BU of 7lzw by Molmil
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 20b (deuterated analog of 19b)
Descriptor: (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
7M03
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 18c
Descriptor: (1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021

222624

數據於2024-07-17公開中

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