3T6R
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![BU of 3t6r by Molmil](/molmil-images/mine/3t6r) | Structure of UHRF1 in complex with unmodified H3 N-terminal tail | Descriptor: | E3 ubiquitin-protein ligase UHRF1, Histone H3.1t N-terminal peptide, MAGNESIUM ION, ... | Authors: | Xie, S, Jakoncic, J, Qian, C.M. | Deposit date: | 2011-07-29 | Release date: | 2011-11-23 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | UHRF1 double tudor domain and the adjacent PHD finger act together to recognize K9me3-containing histone H3 tail J.Mol.Biol., 415, 2012
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6BSC
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![BU of 6bsc by Molmil](/molmil-images/mine/6bsc) | |
6BSB
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![BU of 6bsb by Molmil](/molmil-images/mine/6bsb) | |
3NP5
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![BU of 3np5 by Molmil](/molmil-images/mine/3np5) | |
3N4W
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![BU of 3n4w by Molmil](/molmil-images/mine/3n4w) | Crystal structure of an abridged SER to ALA mutant of the mature ectodomain of the human receptor-type protein-tyrosine phosphatase ICA512/IA-2 at pH 7.5 | Descriptor: | CALCIUM ION, Receptor-type tyrosine-protein phosphatase-like N | Authors: | Primo, M.E, Jakoncic, J, Poskus, E, Ermacora, M.R. | Deposit date: | 2010-05-23 | Release date: | 2010-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.45 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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3NG8
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![BU of 3ng8 by Molmil](/molmil-images/mine/3ng8) | Crystal structure of an abridged SER TO ALA MUTANT OF THE MATURE ECTODOMAIN of the human receptor-type protein-tyrosine phosphatase ICA512/IA-2 at PH 8.5 | Descriptor: | CALCIUM ION, Receptor-type tyrosine-protein phosphatase-like N | Authors: | Primo, M.E, Jakoncic, J, Poskus, E, Ermacora, M.R. | Deposit date: | 2010-06-11 | Release date: | 2010-12-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.35 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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3N01
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5U98
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![BU of 5u98 by Molmil](/molmil-images/mine/5u98) | The crystal structure of a self-peptide complexed to Abacavir and HLA-B*57:01 | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-57 alpha chain, ... | Authors: | Ostrov, D.A, Bracey, A.W, Pompeu, Y.A, Jakoncic, J, Buus, S, Buus, A.S, Schutte, R.J. | Deposit date: | 2016-12-15 | Release date: | 2017-07-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Elements Recognized by Abacavir-Induced T Cells. Int J Mol Sci, 18, 2017
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4GP3
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![BU of 4gp3 by Molmil](/molmil-images/mine/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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4GP0
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![BU of 4gp0 by Molmil](/molmil-images/mine/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
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![BU of 4gov by Molmil](/molmil-images/mine/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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7K6E
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![BU of 7k6e by Molmil](/molmil-images/mine/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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7K40
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![BU of 7k40 by Molmil](/molmil-images/mine/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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7JYC
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![BU of 7jyc by Molmil](/molmil-images/mine/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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7K6D
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![BU of 7k6d by Molmil](/molmil-images/mine/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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7MNG
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![BU of 7mng by Molmil](/molmil-images/mine/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
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![BU of 7mrr by Molmil](/molmil-images/mine/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
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![BU of 7k3t by Molmil](/molmil-images/mine/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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4GVU
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![BU of 4gvu by Molmil](/molmil-images/mine/4gvu) | Lyngbyastatin 7-Porcine Pancreatic Elastase Co-crystal Structure | Descriptor: | CALCIUM ION, Chymotrypsin-like elastase family member 1, Lyngbyastatin 7, ... | Authors: | Salvador, L.A, Taori, K, Biggs, J.S, Jakoncic, J, Ostrov, D, Paul, V.J, Luesch, H. | Deposit date: | 2012-08-31 | Release date: | 2013-02-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Potent elastase inhibitors from cyanobacteria: structural basis and mechanisms mediating cytoprotective and anti-inflammatory effects in bronchial epithelial cells. J.Med.Chem., 56, 2013
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4HI9
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![BU of 4hi9 by Molmil](/molmil-images/mine/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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4GRZ
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![BU of 4grz by Molmil](/molmil-images/mine/4grz) | |
4GRY
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![BU of 4gry by Molmil](/molmil-images/mine/4gry) | |
4GS0
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4HI8
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![BU of 4hi8 by Molmil](/molmil-images/mine/4hi8) | Structure of integrin-linked kinase ankyrin repeat domain in complex with PINCH1 LIM1 domain collected at high energy, wavelength 0.32800 | Descriptor: | Integrin-linked protein kinase, LIM and senescent cell antigen-like-containing domain protein 1, PHOSPHATE ION, ... | 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: | Structure of integrin-linked kinase ankyrin repeat domain in complex with PINCH1 LIM1 domain collected at high energy, wavelength 0.32800 To be Published
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7KU0
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![BU of 7ku0 by Molmil](/molmil-images/mine/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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