5YHW
| Crystal structure of Pig SAMHD1 | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, MAGNESIUM ION | Authors: | Qin, X.H, Kong, J. | Deposit date: | 2017-09-30 | Release date: | 2018-10-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural characterization and directed modification of Sus scrofa SAMHD1 reveal the mechanism underlying deoxynucleotide regulation. Febs J., 286, 2019
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3HIF
| The crystal structure of apo wild type CAP at 3.6 A resolution. | Descriptor: | Catabolite gene activator | Authors: | Steitz, T.A, Sharma, H, Wang, J, Kong, J, Yu, S. | Deposit date: | 2009-05-19 | Release date: | 2009-09-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.59 Å) | Cite: | Structure of apo-CAP reveals that large conformational changes are necessary for DNA binding. Proc.Natl.Acad.Sci.USA, 106, 2009
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3FWE
| Crystal Structure of the Apo D138L CAP mutant | Descriptor: | Catabolite gene activator, PROLINE | Authors: | Sharma, H, Wang, J, Kong, J, Yu, S, Steitz, T. | Deposit date: | 2009-01-17 | Release date: | 2009-09-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of apo-CAP reveals that large conformational changes are necessary for DNA binding Proc.Natl.Acad.Sci.USA, 106, 2009
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7REP
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7REO
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8IX7
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3C4C
| B-Raf Kinase in Complex with PLX4720 | Descriptor: | B-Raf proto-oncogene serine/threonine-protein kinase, N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide | Authors: | Zhang, K.Y.J, Wang, W. | Deposit date: | 2008-01-29 | Release date: | 2008-02-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity Proc.Natl.Acad.Sci.Usa, 105, 2008
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3C4E
| Pim-1 Kinase Domain in Complex with 3-aminophenyl-7-azaindole | Descriptor: | IMIDAZOLE, N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine, Proto-oncogene serine/threonine-protein kinase Pim-1 | Authors: | Zhang, K.Y.J, Wang, W. | Deposit date: | 2008-01-29 | Release date: | 2008-02-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity Proc.Natl.Acad.Sci.Usa, 105, 2008
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3C4F
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3LON
| HCV NS3-4a protease domain with ketoamide 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, BETA-MERCAPTOETHANOL, Genome polyprotein, ... | Authors: | Prongay, A.J. | Deposit date: | 2010-02-04 | Release date: | 2011-01-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Candidate selection and preclinical evaluation culminating in the discovery of Narlaprevir (SCH 900518): A potent, selective and orally efficacious second generation HCV NS3 serine protease inhibitor To be Published
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4X0R
| Crystal structure of human MxB stalk domain | Descriptor: | Interferon-induced GTP-binding protein Mx2 | Authors: | Yu, X.-F, Xie, W. | Deposit date: | 2014-11-23 | Release date: | 2014-12-10 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.905 Å) | Cite: | Structural insight into the assembly of human anti-HIV dynamin-like protein MxB/Mx2. Biochem.Biophys.Res.Commun., 456, 2015
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4FK3
| B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX3203 | Descriptor: | N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide, Serine/threonine-protein kinase B-raf | Authors: | Zhang, Y, Wang, W, Zhang, K.Y.J. | Deposit date: | 2012-06-12 | Release date: | 2012-08-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity. Proc.Natl.Acad.Sci.USA, 105, 2008
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3P17
| Thrombin Inhibition by Pyridin Derivatives | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2010-09-30 | Release date: | 2011-11-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin. J.Mol.Biol., 418, 2012
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3QTV
| Thrombin Inhibition by Pyridin Derivatives | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-02-23 | Release date: | 2012-02-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3QWC
| Thrombin Inhibition by Pyridin Derivatives | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-02-28 | Release date: | 2012-03-14 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3QTO
| Thrombin Inhibition by Pyridin Derivatives | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-02-23 | Release date: | 2012-02-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3QX5
| Thrombin Inhibition by Pyridin Derivatives | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-03-01 | Release date: | 2012-03-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3SV2
| Human Thrombin In Complex With UBTHR105 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-07-12 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3SI4
| Human Thrombin In Complex With UBTHR104 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-06-17 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3SHC
| Human Thrombin In Complex With UBTHR101 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-06-16 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3SI3
| Human Thrombin In Complex With UBTHR103 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-06-17 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3SHA
| Human Thrombin In Complex With UBTHR97 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-06-16 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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7CUT
| Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with Z-VAD-FMK | Descriptor: | 3C protein, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Lu, M, Yang, H.T, Wang, Z.Y, Zhao, Y, Xing, Y.F. | Deposit date: | 2020-08-24 | Release date: | 2021-06-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Identification of proteasome and caspase inhibitors targeting SARS-CoV-2 M pro . Signal Transduct Target Ther, 6, 2021
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7CUU
| Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with MG132 | Descriptor: | 3C protein, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Lu, M, Yang, H.T, Wang, Z.Y, Zhao, Y, Xing, Y.F. | Deposit date: | 2020-08-24 | Release date: | 2021-06-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Identification of proteasome and caspase inhibitors targeting SARS-CoV-2 M pro . Signal Transduct Target Ther, 6, 2021
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