7APM
| tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL. | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-10-18 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance. Angew.Chem.Int.Ed.Engl., 60, 2021
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7APL
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6HKN
| Crystal structure of Compound 35 with ERK5 | Descriptor: | Mitogen-activated protein kinase 7, [2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone | Authors: | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | Deposit date: | 2018-09-07 | Release date: | 2019-02-27 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5. J. Med. Chem., 62, 2019
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6HKM
| Crystal structure of Compound 1 with ERK5 | Descriptor: | Mitogen-activated protein kinase 7, [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone | Authors: | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | Deposit date: | 2018-09-07 | Release date: | 2019-02-27 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5. J. Med. Chem., 62, 2019
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7A4X
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with dimethyl sulfoxide | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Nguyen, D, Nguyen, T.X.P, Heine, A, Klebe, G. | Deposit date: | 2020-08-20 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A3V
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with 3-hydroxysulfolane | Descriptor: | 1,2-ETHANEDIOL, 3-hydroxythietane-1,1-dioxide, GLYCEROL, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-18 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A3X
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with sulfolane | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-18 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7ADN
| apo tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant | Descriptor: | FORMIC ACID, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Nguyen, D, You, S, Heine, A, Klebe, G. | Deposit date: | 2020-09-15 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A6D
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-4,4-difluorocyclopentane-1,2-diol | Descriptor: | (1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-25 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A4K
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with tetramethylene sulfoxide | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-19 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A0B
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-3,4-dihydroxysulfolane | Descriptor: | (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-07 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A9E
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with ethyl methyl sulfone | Descriptor: | 1,2-ETHANEDIOL, 1-methylsulfonylethane, GLYCEROL, ... | Authors: | Nguyen, D, You, S, Heine, A, Klebe, G. | Deposit date: | 2020-09-01 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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5JLW
| AntpHD with 15bp DNA duplex R-monothioated at Cytidine-8 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*AP*GP*AP*AP*AP*GP*CP*(C7R)P*AP*TP*TP*AP*GP*AP*G)-3'), DNA (5'-D(*TP*CP*TP*CP*TP*AP*AP*TP*GP*GP*CP*TP*TP*TP*C)-3'), ... | Authors: | White, M.A, Zandarashvili, L, Iwahara, J, Nguyen, D. | Deposit date: | 2016-04-27 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.088 Å) | Cite: | Stereospecific Effects of Oxygen-to-Sulfur Substitution in DNA Phosphate on Ion Pair Dynamics and Protein-DNA Affinity. Chembiochem, 17, 2016
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5JLX
| AntpHD with 15bp DNA duplex S-monothioated at Cytidine-8 | Descriptor: | DNA (5'-D(*AP*GP*AP*AP*AP*GP*CP*(C7S)P*AP*TP*TP*AP*GP*AP*G)-3'), DNA (5'-D(*TP*CP*TP*CP*TP*AP*AP*TP*GP*GP*CP*TP*TP*TP*C)-3'), Homeotic protein antennapedia, ... | Authors: | White, M.A, Zandarashvili, L, Iwahara, J, Nguyen, D. | Deposit date: | 2016-04-27 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.748 Å) | Cite: | Stereospecific Effects of Oxygen-to-Sulfur Substitution in DNA Phosphate on Ion Pair Dynamics and Protein-DNA Affinity. Chembiochem, 17, 2016
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1HA9
| SOLUTION STRUCTURE OF THE SQUASH TRYPSIN INHIBITOR MCoTI-II, NMR, 30 STRUCTURES. | Descriptor: | TRYPSIN INHIBITOR II | Authors: | Heitz, A, Hernandez, J.-F, Gagnon, J, Hong, T.T, Pham, T.T.C, Nguyen, T.M, Le-Nguyen, D, Chiche, L. | Deposit date: | 2001-04-02 | Release date: | 2001-04-12 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Solution Structure of the Squash Trypsin Inhibitor Mcoti-II. A New Family for Cyclic Knottins Biochemistry, 40, 2001
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2XJ0
| Protein kinase Pim-1 in complex with fragment-4 from crystallographic fragment screen | Descriptor: | (E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID, PROTO-ONCOGENE SERINE/THREONINE PROTEIN KINASE PIM-1 | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | Deposit date: | 2010-07-01 | Release date: | 2011-02-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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2XIZ
| Protein kinase Pim-1 in complex with fragment-3 from crystallographic fragment screen | Descriptor: | (E)-PYRIDIN-4-YL-ACRYLIC ACID, PROTO-ONCOGENE SERINE/THREONINE PROTEIN KINASE PIM-1 | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | Deposit date: | 2010-07-01 | Release date: | 2011-02-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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2XJ1
| Protein kinase Pim-1 in complex with small molecule inibitor | Descriptor: | (2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | Deposit date: | 2010-07-01 | Release date: | 2011-02-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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2IT7
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2ETI
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1A3D
| PHOSPHOLIPASE A2 (PLA2) FROM NAJA NAJA VENOM | Descriptor: | PHOSPHOLIPASE A2, SODIUM ION | Authors: | Segelke, B.W, Nguyen, D, Chee, R, Xuong, H.N, Dennis, E.A. | Deposit date: | 1998-01-20 | Release date: | 1998-04-29 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structures of two novel crystal forms of Naja naja naja phospholipase A2 lacking Ca2+ reveal trimeric packing. J.Mol.Biol., 279, 1998
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1A3F
| PHOSPHOLIPASE A2 (PLA2) FROM NAJA NAJA VENOM | Descriptor: | PHOSPHOLIPASE A2 | Authors: | Segelke, B.W, Nguyen, D, Chee, R, Xuong, H.N, Dennis, E.A. | Deposit date: | 1998-01-21 | Release date: | 1998-04-29 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structures of two novel crystal forms of Naja naja naja phospholipase A2 lacking Ca2+ reveal trimeric packing. J.Mol.Biol., 279, 1998
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1YB3
| Conserved hypothetical protein Pfu-178653-001 from Pyrococcus furiosus | Descriptor: | UNKNOWN ATOM OR ION, hypothetical protein | Authors: | Habel, J, Zhou, W, Chang, J, Zhao, M, Xu, H, Chen, L, Lee, D, Nguyen, D, Chang, S.-H, Horanyi, P, Florence, Q, Tempel, W, Lin, D, Zhang, H, Praissman, J, Jenney Jr, F.E, Adams, M.W.W, Liu, Z.-J, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2004-12-19 | Release date: | 2005-02-01 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Conserved hypothetical protein Pfu-178653-001 from Pyrococcus furiosus To be published
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1YD7
| Conserved hypothetical protein Pfu-1647980-001 from Pyrococcus furiosus | Descriptor: | 2-keto acid:ferredoxin oxidoreductase subunit alpha, UNKNOWN ATOM OR ION | Authors: | Horanyi, P, Florence, Q, Zhou, W, Chang, J, Zhao, M, Habel, J, Xu, H, Chen, L, Lee, D, Nguyen, D, Chang, S.-H, Tempel, W, Lin, D, Zhang, H, Praissman, J, Jenney Jr, F.E, Adams, M.W.W, Liu, Z.-J, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2004-12-23 | Release date: | 2005-02-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Conserved hypothetical protein Pfu-1647980-001 from Pyrococcus furiosus To be published
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1YCY
| Conserved hypothetical protein Pfu-1806301-001 from Pyrococcus furiosus | Descriptor: | Conserved hypothetical protein | Authors: | Huang, L, Liu, Z.-J, Lee, D, Tempel, W, Chang, J, Zhao, M, Habel, J, Xu, H, Chen, L, Nguyen, D, Chang, S.-H, Horanyi, P, Florence, Q, Zhou, W, Lin, D, Zhang, H, Praissman, J, Jenney Jr, F.E, Adams, M.W.W, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2004-12-23 | Release date: | 2005-02-22 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Conserved hypothetical protein Pfu-1806301-001 from Pyrococcus furiosus To be published
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