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PDB: 84 件
7JYC
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BU of 7jyc by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Narlaprevir
分子名称: (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ...
著者Andi, B, Kumaran, D, Kreitler, D.F, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S.
登録日2020-08-30
公開日2020-09-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
5AIJ
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P. aeruginosa SdsA hexagonal polymorph
分子名称: ALKYL SULFATASE, GLYCEROL, ZINC ION
著者De la Mora, E, Flores-Hernandez, E, Jakoncic, J, Stojanoff, V, Sanchez-Puig, N, Moreno, A.
登録日2015-02-13
公開日2015-10-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Sdsa Polymorph Isolation and Improvement of Their Crystal Quality Using Nonconventional Crystallization Techniques
J.Appl.Crystallogr., 48, 2015
4Z7A
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BU of 4z7a by Molmil
Structural and biochemical characterization of a non-functionally redundant M. tuberculosis (3,3) L,D-Transpeptidase, LdtMt5.
分子名称: ACETYL GROUP, DI(HYDROXYETHYL)ETHER, Mycobacterium tuberculosis (3,3)L,D-Transpeptidase type 5, ...
著者Basta, L, Ghosh, A, Pan, Y, Jakoncic, J, Lloyd, E, Townsend, G, Lamichhane, G, Bianchet, M.A.
登録日2015-04-06
公開日2015-09-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Loss of a Functionally and Structurally Distinct ld-Transpeptidase, LdtMt5, Compromises Cell Wall Integrity in Mycobacterium tuberculosis.
J.Biol.Chem., 290, 2015
5AJL
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Sdsa sulfatase tetragonal
分子名称: ALKYL SULFATASE, ZINC ION
著者De la Mora, E, Flores-Hernandez, E, Jakoncic, J, Stojanoff, V, Sanchez-Puig, N, Moreno, A.
登録日2015-02-25
公開日2015-10-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3.45 Å)
主引用文献Sdsa Polymorph Isolation and Improvement of Their Crystal Quality Using Nonconventional Crystallization Techniques
J.Appl.Crystallogr., 48, 2015
7K6D
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BU of 7k6d by Molmil
SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.48 A Resolution (Cryo-protected)
分子名称: (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, DIMETHYL SULFOXIDE
著者Kreitler, D.F, Andi, B, Kumaran, D, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S.
登録日2020-09-19
公開日2020-09-30
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
7K40
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Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Boceprevir at 1.35 A Resolution
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, boceprevir (bound form)
著者Kumaran, D, Andi, B, Kreitler, D.F, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S.
登録日2020-09-14
公開日2020-09-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
7K6E
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BU of 7k6e by Molmil
SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.63 A Resolution (Direct Vitrification)
分子名称: (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, DIMETHYL SULFOXIDE
著者Kreitler, D.F, Andi, B, Kumaran, D, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S.
登録日2020-09-19
公開日2020-09-30
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
7MNG
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Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy)
分子名称: (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name), 3C-like proteinase, DIMETHYL SULFOXIDE
著者Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S.
登録日2021-04-30
公開日2021-05-12
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
7MRR
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BU of 7mrr by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Leupeptin
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, LEUPEPTIN
著者Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S.
登録日2021-05-08
公開日2021-05-19
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
7K3T
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BU of 7k3t by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) at 1.2 A Resolution and a Possible Capture of Zinc Binding Intermediate
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION
著者Andi, B, Kumaran, D, Kreitler, D.F, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S.
登録日2020-09-13
公開日2020-09-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
3LLP
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BU of 3llp by Molmil
1.8 Angstrom human fascin 1 crystal structure
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BROMIDE ION, Fascin, ...
著者Chen, L, Yang, S, Jakoncic, J, Zhang, J.J, Huang, X.-Y.
登録日2010-01-29
公開日2010-04-07
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Migrastatin analogues target fascin to block tumour metastasis.
Nature, 464, 2010
3MBK
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BU of 3mbk by Molmil
The 1.35 A Structure of the Phosphatase Domain of the Suppressor of T Cell Receptor Signalling Protein in Complex with Sulphate
分子名称: SULFATE ION, Ubiquitin-associated and SH3 domain-containing protein B
著者Nassar, N, Jakoncic, J.
登録日2010-03-25
公開日2010-06-23
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献The 1.35 A resolution structure of the phosphatase domain of the suppressor of T-cell receptor signaling protein in complex with sulfate.
Acta Crystallogr.,Sect.F, 66, 2010
7KU0
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BU of 7ku0 by Molmil
Data clustering and dynamics of chymotrypsinogen cluster 138 (yellow) structure
分子名称: Chymotrypsinogen A, SULFATE ION
著者Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J.
登録日2020-11-24
公開日2021-03-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
7KU2
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BU of 7ku2 by Molmil
Data clustering and dynamics of chymotrypsinogen clulster 140 (structure)
分子名称: Chymotrypsinogen A, SULFATE ION
著者Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J.
登録日2020-11-24
公開日2021-03-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.185 Å)
主引用文献A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
7KU1
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BU of 7ku1 by Molmil
Data clustering and dynamics of chymotrypsinogen cluster 139 (green) structure
分子名称: Chymotrypsinogen A, SULFATE ION
著者Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J.
登録日2020-11-24
公開日2021-03-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
7KU3
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BU of 7ku3 by Molmil
Data clustering and dynamics of chymotrypsinogen cluster 141 (cyan) structure
分子名称: Chymotrypsinogen A, SULFATE ION
著者Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J.
登録日2020-11-24
公開日2021-03-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
7KTZ
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BU of 7ktz by Molmil
Data clustering and dynamics of chymotrypsinogen cluster 131 (purple) structure
分子名称: Chymotrypsinogen A, SULFATE ION
著者Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J.
登録日2020-11-24
公開日2021-03-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
7KTY
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BU of 7kty by Molmil
Data clustering and dynamics of chymotrypsinogen average structure
分子名称: Chymotrypsinogen A, SULFATE ION
著者Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Shi, W, Sweet, R.M, Soares, A.S, Bernstein, H.J.
登録日2020-11-24
公開日2021-03-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
4GOY
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BU of 4goy by Molmil
The crystal structure of human fascin 1 K41A mutant
分子名称: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BROMIDE ION, CHLORIDE ION, ...
著者Yang, S.Y, Huang, F.K, Huang, J, Chen, S, Jakoncic, J, Leo-Macias, A, Diaz-Avalos, R, Chen, L, Zhang, J.J, Huang, X.Y.
登録日2012-08-20
公開日2012-11-28
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Molecular mechanism of fascin function in filopodial formation.
J.Biol.Chem., 288, 2013
4GP0
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BU of 4gp0 by Molmil
The crystal structure of human fascin 1 R149A K150A R151A mutant
分子名称: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BROMIDE ION, ...
著者Yang, S.Y, Huang, F.K, Huang, J, Chen, S, Jakoncic, J, Leo-Macias, A, Diaz-Avalos, R, Chen, L, Zhang, J.J, Huang, X.Y.
登録日2012-08-20
公開日2012-11-28
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Molecular mechanism of fascin function in filopodial formation.
J.Biol.Chem., 288, 2013
4GOV
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BU of 4gov by Molmil
The crystal structure of human fascin 1 S39D mutant
分子名称: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BROMIDE ION, CHLORIDE ION, ...
著者Yang, S.Y, Huang, F.K, Huang, J, Chen, S, Jakoncic, J, Leo-Macias, A, Diaz-Avalos, R, Chen, L, Zhang, J.J, Huang, X.Y.
登録日2012-08-20
公開日2012-11-28
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Molecular mechanism of fascin function in filopodial formation.
J.Biol.Chem., 288, 2013
4GP3
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BU of 4gp3 by Molmil
The crystal structure of human fascin 1 K358A mutant
分子名称: BROMIDE ION, CHLORIDE ION, Fascin, ...
著者Yang, S.Y, Huang, F.K, Huang, J, Chen, S, Jakoncic, J, Leo-Macias, A, Diaz-Avalos, R, Chen, L, Zhang, J.J, Huang, X.Y.
登録日2012-08-20
公開日2012-11-28
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Molecular mechanism of fascin function in filopodial formation.
J.Biol.Chem., 288, 2013
7MGU
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BU of 7mgu by Molmil
Improved ligand discovery using micro-beam data collection at the edge of protein crystals
分子名称: 1,2-ETHANEDIOL, ARGININE, Endo-1,4-beta-xylanase, ...
著者Soares, A.S, Jakoncic, J.
登録日2021-04-13
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Improved ligand discovery using micro-beam data collection at the edge of protein crystals
To Be Published
2QT7
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BU of 2qt7 by Molmil
Crystallographic structure of the mature ectodomain of the human receptor-type protein-tyrosine phosphatase IA-2 at 1.30 Angstroms
分子名称: CALCIUM ION, Receptor-type tyrosine-protein phosphatase-like N
著者Primo, M.E, Klinke, S, Sica, M.P, Goldbaum, F.A, Jakoncic, J, Poskus, E, Ermacora, M.R.
登録日2007-08-01
公開日2007-12-11
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Structure of the Mature Ectodomain of the Human Receptor-type Protein-tyrosine Phosphatase IA-2
J.Biol.Chem., 283, 2008
4HI9
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1.2 structure of integrin-linked kinase ankyrin repeat domain in complex with PINCH1 LIM1 domain collected at wavelength 0.91974
分子名称: IODIDE ION, Integrin-linked protein kinase, LIM and senescent cell antigen-like-containing domain protein 1, ...
著者Stiegler, A.L, Jakoncic, J, Stojanoff, V, Chiswell, B.P, Calderwood, D.A, Boggon, T.J.
登録日2012-10-11
公開日2013-12-11
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.203 Å)
主引用文献1.2 structure of integrin-linked kinase ankyrin repeat domain in complex with PINCH1 LIM1 domain collected at wavelength 0.91974
To be Published

224201

件を2024-08-28に公開中

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