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7AR6
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BU of 7ar6 by Molmil
Structure of apo SARS-CoV-2 Main Protease with large beta angle, space group C2.
分子名称: 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE
著者Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Andaleeb, H, Werner, N, Falke, S, Hinrichs, W, Alves Franca, B, Schwinzer, M, Brognaro, H, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Boger, J, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
登録日2020-10-23
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7ARF
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BU of 7arf by Molmil
Structure of SARS-CoV-2 Main Protease bound to thioglucose.
分子名称: (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol, 3C-like proteinase, CHLORIDE ION, ...
著者Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
登録日2020-10-24
公開日2020-12-02
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AP6
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BU of 7ap6 by Molmil
Structure of SARS-CoV-2 Main Protease bound to MUT056399.
分子名称: 3C-like proteinase, 4-(4-ethyl-5-fluoranyl-2-oxidanyl-phenoxy)-3-fluoranyl-benzamide
著者Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
登録日2020-10-16
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AWS
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BU of 7aws by Molmil
Structure of SARS-CoV-2 Main Protease bound to TH-302.
分子名称: 3C-like proteinase, 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine, CHLORIDE ION, ...
著者Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
登録日2020-11-09
公開日2020-12-02
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AXM
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BU of 7axm by Molmil
Structure of SARS-CoV-2 Main Protease bound to Pelitinib
分子名称: (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ...
著者Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Lane, T.J, Dunkel, I, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
登録日2020-11-09
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7B83
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BU of 7b83 by Molmil
Structure of SARS-CoV-2 Main Protease bound to pyrithione zinc
分子名称: 3C-like proteinase, 9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene, CHLORIDE ION, ...
著者Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
登録日2020-12-12
公開日2021-01-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7CUV
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BU of 7cuv by Molmil
Crystal structure of a novel alpha/beta hydrolase in apo form
分子名称: alpha/beta hydrolase
著者Gao, J, Han, X, Zheng, Y.Y, Liu, W.D.
登録日2020-08-25
公開日2021-08-25
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Multiple Substrate Binding Mode-Guided Engineering of a Thermophilic PET Hydrolase.
Acs Catalysis, 12, 2022
7E30
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BU of 7e30 by Molmil
Crystal structure of a novel alpha/beta hydrolase in apo form in complex with citrate
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, CITRIC ACID, SULFATE ION, ...
著者Gao, J, Han, X, Zheng, Y.Y, Liu, W.D.
登録日2021-02-07
公開日2022-02-09
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Multiple Substrate Binding Mode-Guided Engineering of a Thermophilic PET Hydrolase.
Acs Catalysis, 12, 2022
7E31
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BU of 7e31 by Molmil
Crystal structure of a novel alpha/beta hydrolase mutant in apo form
分子名称: TRIETHYLENE GLYCOL, alpha/beta hydrolase
著者Gao, J, Han, X, Zheng, Y.Y, Liu, W.D.
登録日2021-02-07
公開日2022-02-09
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Multiple Substrate Binding Mode-Guided Engineering of a Thermophilic PET Hydrolase.
Acs Catalysis, 12, 2022
6TR1
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BU of 6tr1 by Molmil
Native cytochrome c6 from Thermosynechococcus elongatus in space group H3
分子名称: Cytochrome c6, HEME C, SODIUM ION
著者Falke, S, Feiler, C.G, Sarrou, I.
登録日2019-12-17
公開日2019-12-25
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structures of native cytochrome c6from Thermosynechococcus elongatus in two different space groups and implications for its oligomerization.
Acta Crystallogr.,Sect.F, 76, 2020
7B9Q
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BU of 7b9q by Molmil
The SERp optimized structure of Ribonucleotide reductase from Rhodobacter sphaeroides
分子名称: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, MAGNESIUM ION, Vitamin B12-dependent ribonucleotide reductase
著者Loderer, C, Feiler, C, Wilk, P, Kabinger, F.
登録日2020-12-14
公開日2022-01-12
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献HUG Domain Is Responsible for Active Dimer Stabilization in an NrdJd Ribonucleotide Reductase.
Biochemistry, 61, 2022
7B9P
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BU of 7b9p by Molmil
Structure of Ribonucleotide reductase from Rhodobacter sphaeroides
分子名称: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, MAGNESIUM ION, Vitamin B12-dependent ribonucleotide reductase
著者Wilk, P, Feiler, C, Loderer, C, Kabinger, F.
登録日2020-12-14
公開日2022-01-12
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.646 Å)
主引用文献HUG Domain Is Responsible for Active Dimer Stabilization in an NrdJd Ribonucleotide Reductase.
Biochemistry, 61, 2022
7W1I
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BU of 7w1i by Molmil
Crystal structure of carboxylesterase mutant from Thermobifida fusca with C8X and C9C
分子名称: 4-(2-hydroxyethyloxycarbonyl)benzoic acid, Carboxylesterase, bis(2-hydroxyethyl) benzene-1,4-dicarboxylate
著者Han, X, Gerlis, H, Li, Z, Gao, J, Wei, R, Liu, W.
登録日2021-11-19
公開日2022-11-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Structural Insights into (Tere)phthalate-Ester Hydrolysis by a Carboxylesterase and Its Role in Promoting PET Depolymerization
Acs Catalysis, 12, 2022
7W1K
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BU of 7w1k by Molmil
Crystal structure of carboxylesterase from Thermobifida fusca
分子名称: Carboxylesterase
著者Han, X, Gerlis, H, Li, Z, Gao, J, Wei, R, Liu, W.
登録日2021-11-19
公開日2022-11-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Structural Insights into (Tere)phthalate-Ester Hydrolysis by a Carboxylesterase and Its Role in Promoting PET Depolymerization
Acs Catalysis, 12, 2022
7W1J
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BU of 7w1j by Molmil
Crystal structure of carboxylesterase from Thermobifida fusca with J1K
分子名称: 4-(2-hydroxyethylcarbamoyl)benzoic acid, Carboxylesterase
著者Han, X, Gerlis, H, Li, Z, Gao, J, Wei, R, Liu, W.
登録日2021-11-19
公開日2022-11-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Structural Insights into (Tere)phthalate-Ester Hydrolysis by a Carboxylesterase and Its Role in Promoting PET Depolymerization
Acs Catalysis, 12, 2022
7W1L
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BU of 7w1l by Molmil
Crystal structure of carboxylesterase mutant from Thermobifida fusca with C8X
分子名称: Carboxylesterase, bis(2-hydroxyethyl) benzene-1,4-dicarboxylate
著者Han, X, Gerlis, H, Li, Z, Gao, J, Wei, R, Liu, W.
登録日2021-11-19
公開日2022-11-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Structural Insights into (Tere)phthalate-Ester Hydrolysis by a Carboxylesterase and Its Role in Promoting PET Depolymerization
Acs Catalysis, 12, 2022
7W66
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BU of 7w66 by Molmil
Crystal structure of a PSH1 mutant in complex with ligand
分子名称: PSH1, bis(2-hydroxyethyl) benzene-1,4-dicarboxylate
著者Gao, J, Lara, P, Li, Z.S, Han, X, Wei, R, Liu, W.D.
登録日2021-12-01
公開日2022-09-14
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Multiple Substrate Binding Mode-Guided Engineering of a Thermophilic PET Hydrolase.
Acs Catalysis, 12, 2022
7W6C
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BU of 7w6c by Molmil
Crystal structure of a PSH1 in complex with ligand J1K
分子名称: 4-(2-hydroxyethylcarbamoyl)benzoic acid, PSH1
著者Gao, J, Lara, P, Li, Z.S, Han, X, Wei, R, Liu, W.D.
登録日2021-12-01
公開日2022-09-14
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Multiple Substrate Binding Mode-Guided Engineering of a Thermophilic PET Hydrolase.
Acs Catalysis, 12, 2022
7W69
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BU of 7w69 by Molmil
Crystal structure of a PSH1 mutant in complex with EDO
分子名称: 1,2-ETHANEDIOL, PSH1
著者Gao, J, Lara, P, Li, Z.S, Han, X, Wei, R, Liu, W.D.
登録日2021-12-01
公開日2022-09-14
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Multiple Substrate Binding Mode-Guided Engineering of a Thermophilic PET Hydrolase.
Acs Catalysis, 12, 2022
7W6O
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BU of 7w6o by Molmil
Crystal structure of a PSH1 in complex with J1K
分子名称: 4-(2-hydroxyethylcarbamoyl)benzoic acid, PSH1
著者Gao, J, Lara, P, Li, Z.S, Han, X, Wei, R, Liu, W.D.
登録日2021-12-02
公開日2022-09-14
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Multiple Substrate Binding Mode-Guided Engineering of a Thermophilic PET Hydrolase.
Acs Catalysis, 12, 2022
7W6Q
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BU of 7w6q by Molmil
Crystal structure of a PSH1 in complex with ligand J1K
分子名称: 4-(2-hydroxyethylcarbamoyl)benzoic acid, PSH1
著者Gao, J, Lara, P, Li, Z.S, Han, X, Wei, R, Liu, W.D.
登録日2021-12-02
公開日2022-09-14
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Multiple Substrate Binding Mode-Guided Engineering of a Thermophilic PET Hydrolase.
Acs Catalysis, 12, 2022
7XG5
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BU of 7xg5 by Molmil
Crystal structure of an (R)-selective omega-transaminase mutant from Aspergillus terreus with PLP
分子名称: PYRIDOXAL-5'-PHOSPHATE, omega-transaminase
著者Xiang, C, Wu, S.K, Weber, G, Liu, W.D, Wei, R, Bornscheuer, U.T.
登録日2022-04-03
公開日2022-12-14
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献A growth selection system for the directed evolution of amine-forming or converting enzymes.
Nat Commun, 13, 2022
7XG6
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Crystal structure of an (R)-selective omega-transaminase mutant from Aspergillus terreus with covalently bound PLP
分子名称: omega-transaminase
著者Xiang, C, Wu, S.K, Weber, G, Liu, W.D, Wei, R, Bornscheuer, U.T.
登録日2022-04-03
公開日2022-12-14
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献A growth selection system for the directed evolution of amine-forming or converting enzymes.
Nat Commun, 13, 2022
7AQE
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BU of 7aqe by Molmil
Structure of SARS-CoV-2 Main Protease bound to UNC-2327
分子名称: 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Guenther, S, Reinke, P, Meents, A.
登録日2020-10-21
公開日2021-03-03
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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