7JYC
| Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Narlaprevir | Descriptor: | (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, ... | Authors: | Andi, B, Kumaran, D, Kreitler, D.F, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-08-30 | Release date: | 2020-09-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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5AIJ
| P. aeruginosa SdsA hexagonal polymorph | Descriptor: | ALKYL SULFATASE, GLYCEROL, ZINC ION | Authors: | De la Mora, E, Flores-Hernandez, E, Jakoncic, J, Stojanoff, V, Sanchez-Puig, N, Moreno, A. | Deposit date: | 2015-02-13 | Release date: | 2015-10-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Sdsa Polymorph Isolation and Improvement of Their Crystal Quality Using Nonconventional Crystallization Techniques J.Appl.Crystallogr., 48, 2015
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4Z7A
| Structural and biochemical characterization of a non-functionally redundant M. tuberculosis (3,3) L,D-Transpeptidase, LdtMt5. | Descriptor: | ACETYL GROUP, DI(HYDROXYETHYL)ETHER, Mycobacterium tuberculosis (3,3)L,D-Transpeptidase type 5, ... | Authors: | Basta, L, Ghosh, A, Pan, Y, Jakoncic, J, Lloyd, E, Townsend, G, Lamichhane, G, Bianchet, M.A. | Deposit date: | 2015-04-06 | Release date: | 2015-09-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Loss of a Functionally and Structurally Distinct ld-Transpeptidase, LdtMt5, Compromises Cell Wall Integrity in Mycobacterium tuberculosis. J.Biol.Chem., 290, 2015
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5AJL
| Sdsa sulfatase tetragonal | Descriptor: | ALKYL SULFATASE, ZINC ION | Authors: | De la Mora, E, Flores-Hernandez, E, Jakoncic, J, Stojanoff, V, Sanchez-Puig, N, Moreno, A. | Deposit date: | 2015-02-25 | Release date: | 2015-10-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.45 Å) | Cite: | Sdsa Polymorph Isolation and Improvement of Their Crystal Quality Using Nonconventional Crystallization Techniques J.Appl.Crystallogr., 48, 2015
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7K6D
| 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) | 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, DIMETHYL SULFOXIDE | Authors: | Kreitler, D.F, Andi, B, Kumaran, D, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-09-19 | Release date: | 2020-09-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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7K40
| Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Boceprevir at 1.35 A Resolution | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, boceprevir (bound form) | Authors: | Kumaran, D, Andi, B, Kreitler, D.F, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-09-14 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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7K6E
| 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) | 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, DIMETHYL SULFOXIDE | Authors: | Kreitler, D.F, Andi, B, Kumaran, D, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-09-19 | Release date: | 2020-09-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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7MNG
| Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy) | Descriptor: | (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 | Authors: | Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2021-04-30 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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7MRR
| Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Leupeptin | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, LEUPEPTIN | Authors: | Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2021-05-08 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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7K3T
| Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) at 1.2 A Resolution and a Possible Capture of Zinc Binding Intermediate | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | Authors: | Andi, B, Kumaran, D, Kreitler, D.F, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-09-13 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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3LLP
| 1.8 Angstrom human fascin 1 crystal structure | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BROMIDE ION, Fascin, ... | Authors: | Chen, L, Yang, S, Jakoncic, J, Zhang, J.J, Huang, X.-Y. | Deposit date: | 2010-01-29 | Release date: | 2010-04-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Migrastatin analogues target fascin to block tumour metastasis. Nature, 464, 2010
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3MBK
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7KU0
| Data clustering and dynamics of chymotrypsinogen cluster 138 (yellow) structure | Descriptor: | Chymotrypsinogen A, SULFATE ION | Authors: | 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. | Deposit date: | 2020-11-24 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol, 78, 2022
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7KU2
| Data clustering and dynamics of chymotrypsinogen clulster 140 (structure) | Descriptor: | Chymotrypsinogen A, SULFATE ION | Authors: | 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. | Deposit date: | 2020-11-24 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.185 Å) | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol, 78, 2022
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7KU1
| Data clustering and dynamics of chymotrypsinogen cluster 139 (green) structure | Descriptor: | Chymotrypsinogen A, SULFATE ION | Authors: | 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. | Deposit date: | 2020-11-24 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol, 78, 2022
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7KU3
| Data clustering and dynamics of chymotrypsinogen cluster 141 (cyan) structure | Descriptor: | Chymotrypsinogen A, SULFATE ION | Authors: | 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. | Deposit date: | 2020-11-24 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol, 78, 2022
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7KTZ
| Data clustering and dynamics of chymotrypsinogen cluster 131 (purple) structure | Descriptor: | Chymotrypsinogen A, SULFATE ION | Authors: | 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. | Deposit date: | 2020-11-24 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol, 78, 2022
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7KTY
| Data clustering and dynamics of chymotrypsinogen average structure | Descriptor: | Chymotrypsinogen A, SULFATE ION | Authors: | 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. | Deposit date: | 2020-11-24 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol, 78, 2022
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4GOY
| The crystal structure of human fascin 1 K41A mutant | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BROMIDE ION, CHLORIDE ION, ... | Authors: | 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. | Deposit date: | 2012-08-20 | Release date: | 2012-11-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular mechanism of fascin function in filopodial formation. J.Biol.Chem., 288, 2013
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4GP0
| The crystal structure of human fascin 1 R149A K150A R151A mutant | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BROMIDE ION, ... | Authors: | 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. | Deposit date: | 2012-08-20 | Release date: | 2012-11-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular mechanism of fascin function in filopodial formation. J.Biol.Chem., 288, 2013
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4GOV
| The crystal structure of human fascin 1 S39D mutant | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BROMIDE ION, CHLORIDE ION, ... | Authors: | 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. | Deposit date: | 2012-08-20 | Release date: | 2012-11-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Molecular mechanism of fascin function in filopodial formation. J.Biol.Chem., 288, 2013
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4GP3
| The crystal structure of human fascin 1 K358A mutant | Descriptor: | BROMIDE ION, CHLORIDE ION, Fascin, ... | Authors: | 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. | Deposit date: | 2012-08-20 | Release date: | 2012-11-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Molecular mechanism of fascin function in filopodial formation. J.Biol.Chem., 288, 2013
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7MGU
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2QT7
| Crystallographic structure of the mature ectodomain of the human receptor-type protein-tyrosine phosphatase IA-2 at 1.30 Angstroms | Descriptor: | CALCIUM ION, Receptor-type tyrosine-protein phosphatase-like N | Authors: | Primo, M.E, Klinke, S, Sica, M.P, Goldbaum, F.A, Jakoncic, J, Poskus, E, Ermacora, M.R. | Deposit date: | 2007-08-01 | Release date: | 2007-12-11 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure of the Mature Ectodomain of the Human Receptor-type Protein-tyrosine Phosphatase IA-2 J.Biol.Chem., 283, 2008
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4HI9
| 1.2 structure of integrin-linked kinase ankyrin repeat domain in complex with PINCH1 LIM1 domain collected at wavelength 0.91974 | Descriptor: | IODIDE ION, Integrin-linked protein kinase, LIM and senescent cell antigen-like-containing domain protein 1, ... | Authors: | Stiegler, A.L, Jakoncic, J, Stojanoff, V, Chiswell, B.P, Calderwood, D.A, Boggon, T.J. | Deposit date: | 2012-10-11 | Release date: | 2013-12-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.203 Å) | Cite: | 1.2 structure of integrin-linked kinase ankyrin repeat domain in complex with PINCH1 LIM1 domain collected at wavelength 0.91974 To be Published
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