4DSL
 
 | | Crystal structure of fragment DNA polymerase I from Bacillus stearothermophilus with duplex DNA and Calcium | | Descriptor: | DNA (5'-D(*G*GP*CP*TP*AP*CP*AP*GP*GP*AP*CP*TP*C)-3'), DNA (5'-D(*TP*CP*AP*CP*GP*AP*GP*TP*CP*CP*TP*GP*TP*AP*GP*CP*C)-3'), DNA polymerase, ... | | Authors: | Gan, J.H, Abdur, R, Liu, H.H, Sheng, J, Caton-Willians, J, Soares, A.S, Huang, Z. | | Deposit date: | 2012-02-19 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Biochemical and structural insights into the fidelity of bacillus stearothermophilus DNA polymerase
To be Published
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4U32
 | | Human mesotrypsin complexed with HAI-2 Kunitz domain 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Kunitz-type protease inhibitor 2, ... | | Authors: | Wang, R, Soares, A.S, Radisky, E.S. | | Deposit date: | 2014-07-18 | | Release date: | 2014-10-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Sequence and Conformational Specificity in Substrate Recognition: SEVERAL HUMAN KUNITZ PROTEASE INHIBITOR DOMAINS ARE SPECIFIC SUBSTRATES OF MESOTRYPSIN.
J.Biol.Chem., 289, 2014
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4U30
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5TP0
 | | Human mesotrypsin in complex with diminazene | | Descriptor: | BERENIL, CALCIUM ION, SULFATE ION, ... | | Authors: | Kayode, O, Soares, A, Radisky, E.S. | | Deposit date: | 2016-10-19 | | Release date: | 2017-05-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Small molecule inhibitors of mesotrypsin from a structure-based docking screen.
PLoS ONE, 12, 2017
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4DSJ
 | | Crystal structure of fragment DNA polymerase I from Bacillus stearothermophilus with duplex DNA, dGTP and Calcium | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA, ... | | Authors: | Gan, J.H, Abdur, R, Liu, H.H, Sheng, J, Caton-Willians, J, Soares, A.S, Huang, Z. | | Deposit date: | 2012-02-19 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Biochemical and structural insights into the fidelity of bacillus stearothermophilus DNA polymerase
To be Published
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4DWI
 | | Crystal structure of fragment DNA polymerase I from Bacillus stearothermophilus with self complementary DNA, Se-dGTP and Calcium | | Descriptor: | 9-METHYLGUANINE, CALCIUM ION, DNA (5'-D(*AP*CP*TP*GP*GP*AP*TP*CP*CP*A)-3'), ... | | Authors: | Gan, J.H, Abdur, R, Liu, H.H, Sheng, J, Caton-Willians, J, Soares, A.S, Huang, Z. | | Deposit date: | 2012-02-24 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Biochemical and structural insights into the fidelity of bacillus stearothermophilus DNA polymerase
To be Published
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3V96
 | | Complex of matrix metalloproteinase-10 catalytic domain (MMP-10cd) with tissue inhibitor of metalloproteinases-1 (TIMP-1) | | Descriptor: | CALCIUM ION, Metalloproteinase inhibitor 1, PHOSPHATE ION, ... | | Authors: | Batra, J, Soares, A.S, Radisky, E.S. | | Deposit date: | 2011-12-23 | | Release date: | 2012-03-28 | | Last modified: | 2012-07-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Matrix metalloproteinase-10 (MMP-10) interaction with tissue inhibitors of metalloproteinases TIMP-1 and TIMP-2: binding studies and crystal structure.
J.Biol.Chem., 287, 2012
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4H4F
 | | Crystal structure of human chymotrypsin C (CTRC) bound to inhibitor eglin c from Hirudo medicinalis | | Descriptor: | Chymotrypsin-C, Eglin C, PHOSPHATE ION | | Authors: | Batra, J, Soares, A.S, Radisky, E.S. | | Deposit date: | 2012-09-17 | | Release date: | 2013-02-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Long-range Electrostatic Complementarity Governs Substrate Recognition by Human Chymotrypsin C, a Key Regulator of Digestive Enzyme Activation.
J.Biol.Chem., 288, 2013
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6MKJ
 | | Crystal structure of penicillin binding protein 5 (PBP5) from Enterococcus faecium in the closed conformation | | Descriptor: | penicillin binding protein 5 (PBP5) | | Authors: | Moon, T.M, Soares, A, D'Andrea, E.D, Jaconcic, J, Peti, W, Page, R. | | Deposit date: | 2018-09-25 | | Release date: | 2018-10-31 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.864 Å) | | Cite: | The structures of penicillin-binding protein 4 (PBP4) and PBP5 fromEnterococciprovide structural insights into beta-lactam resistance.
J. Biol. Chem., 293, 2018
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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: | 2024-10-09 | | 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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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: | 2024-10-23 | | 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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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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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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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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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: | 2024-10-16 | | 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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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: | 2024-10-09 | | 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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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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3HGA
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3I3L
 | | Crystal structure of CmlS, a flavin-dependent halogenase | | Descriptor: | Alkylhalidase CmlS, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Podzelinska, K, Soares, A, Jia, Z, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | | Deposit date: | 2009-06-30 | | Release date: | 2010-03-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Chloramphenicol Biosynthesis: The Structure of CmlS, a Flavin-Dependent Halogenase Showing a Covalent Flavin-Aspartate Bond
J.Mol.Biol., 397, 2010
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