7A4X
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![BU of 7a4x by Molmil](/molmil-images/mine/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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8GCZ
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![BU of 8gcz by Molmil](/molmil-images/mine/8gcz) | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with ZXC-I-090 | Descriptor: | (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Nguyen, D.N, Tolbert, W.D, Pazgier, M. | Deposit date: | 2023-03-03 | Release date: | 2023-06-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC. Viruses, 15, 2023
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3WT4
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![BU of 3wt4 by Molmil](/molmil-images/mine/3wt4) | Structural and kinetic bases for the metal preference of the M18 aminopeptidase from Pseudomonas aeruginosa | Descriptor: | CARBONATE ION, Probable M18 family aminopeptidase 2, ZINC ION | Authors: | Nguyen, D.D, Pandian, R, Kim, D.D, Ha, S.C, Yoon, H.J, Kim, K.S, Yun, K.H, Kim, J.H, Kim, K.K. | Deposit date: | 2014-04-07 | Release date: | 2014-04-16 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and kinetic bases for the metal preference of the M18 aminopeptidase from Pseudomonas aeruginosa Biochem.Biophys.Res.Commun., 447, 2014
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8GDJ
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6HKN
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![BU of 6hkn by Molmil](/molmil-images/mine/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
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![BU of 6hkm by Molmil](/molmil-images/mine/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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7UOJ
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![BU of 7uoj by Molmil](/molmil-images/mine/7uoj) | |
7APL
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![BU of 7apl by Molmil](/molmil-images/mine/7apl) | |
7APM
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![BU of 7apm by Molmil](/molmil-images/mine/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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7ADN
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![BU of 7adn by Molmil](/molmil-images/mine/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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7A3V
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![BU of 7a3v by Molmil](/molmil-images/mine/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
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![BU of 7a3x by Molmil](/molmil-images/mine/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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7A6D
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![BU of 7a6d by Molmil](/molmil-images/mine/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
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![BU of 7a4k by Molmil](/molmil-images/mine/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
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![BU of 7a0b by Molmil](/molmil-images/mine/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
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![BU of 7a9e by Molmil](/molmil-images/mine/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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8K55
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4NJQ
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![BU of 4njq by Molmil](/molmil-images/mine/4njq) | Structural and kinetic bases for the metal preference of the M18 aminopeptidase from Pseudomonas aeruginosa | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CARBONATE ION, COBALT (II) ION, ... | Authors: | Nguyen, D.D, Pandian, R, Kim, D.Y, Ha, S.C, Yun, K.H, Kim, K.S, Kim, J.H, Kim, K.K. | Deposit date: | 2013-11-11 | Release date: | 2014-04-02 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.702 Å) | Cite: | Structural and kinetic bases for the metal preference of the M18 aminopeptidase from Pseudomonas aeruginosa Biochem.Biophys.Res.Commun., 447, 2014
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4OID
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![BU of 4oid by Molmil](/molmil-images/mine/4oid) | Structural and kinetic bases for the metal preference of the M18 aminopeptidase from Pseudomonas aeruginosa | Descriptor: | Probable M18 family aminopeptidase 2 | Authors: | Nguyen, D.D, Pandian, R, Kim, D.D, Ha, S.C, Yoon, H.J, Kim, K.S, Yun, K.H, Kim, J.H, Kim, K.K. | Deposit date: | 2014-01-19 | Release date: | 2014-04-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and kinetic bases for the metal preference of the M18 aminopeptidase from Pseudomonas aeruginosa Biochem.Biophys.Res.Commun., 447, 2014
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4OIW
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![BU of 4oiw by Molmil](/molmil-images/mine/4oiw) | Structural and kinetic bases for the metal preference of the M18 aminopeptidase from Pseudomonas aeruginosa | Descriptor: | Probable M18 family aminopeptidase 2, ZINC ION | Authors: | Nguyen, D.D, Pandian, R, Kim, D.D, Ha, S.C, Yoon, H.J, Kim, K.S, Yun, K.H, Kim, J.H, Kim, K.K. | Deposit date: | 2014-01-20 | Release date: | 2014-04-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Structural and kinetic bases for the metal preference of the M18 aminopeptidase from Pseudomonas aeruginosa Biochem.Biophys.Res.Commun., 447, 2014
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4NJR
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![BU of 4njr by Molmil](/molmil-images/mine/4njr) | Structural and kinetic bases for the metal preference of the M18 aminopeptidase from Pseudomonas aeruginosa | Descriptor: | CARBONATE ION, Probable M18 family aminopeptidase 2, ZINC ION | Authors: | Nguyen, D.D, Pandian, R, Kim, D.Y, Ha, S.C, Yun, K.H, Kim, K.S, Kim, J.H, Kim, K.K. | Deposit date: | 2013-11-11 | Release date: | 2014-04-02 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and kinetic bases for the metal preference of the M18 aminopeptidase from Pseudomonas aeruginosa Biochem.Biophys.Res.Commun., 447, 2014
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8K57
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![BU of 8k57 by Molmil](/molmil-images/mine/8k57) | |
1TT2
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![BU of 1tt2 by Molmil](/molmil-images/mine/1tt2) | Cryogenic crystal structure of Staphylococcal nuclease variant truncated Delta+PHS I92K | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Nguyen, D.M, Reynald, R.L, Gittis, A.G, Lattman, E.E. | Deposit date: | 2004-06-21 | Release date: | 2004-07-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | X-ray and thermodynamic studies of staphylococcal nuclease variants I92E and I92K: insights into polarity of the protein interior J.Mol.Biol., 341, 2004
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3KIJ
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![BU of 3kij by Molmil](/molmil-images/mine/3kij) | Crystal structure of the human PDI-peroxidase | Descriptor: | Probable glutathione peroxidase 8, SULFATE ION | Authors: | Nguyen, D.V, Ruddock, L.W. | Deposit date: | 2009-11-02 | Release date: | 2011-01-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Two Endoplasmic Reticulum PDI Peroxidases Increase the Efficiency of the Use of Peroxide during Disulfide Bond Formation. J.Mol.Biol., 406, 2011
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1TR5
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![BU of 1tr5 by Molmil](/molmil-images/mine/1tr5) | Room temperature structure of Staphylococcal nuclease variant truncated Delta+PHS I92E | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | Authors: | Nguyen, D.M, Leila Reynald, R, Gittis, A.G, Lattman, E.E. | Deposit date: | 2004-06-20 | Release date: | 2004-07-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | X-ray and thermodynamic studies of staphylococcal nuclease variants I92E and I92K: insights into polarity of the protein interior J.Mol.Biol., 341, 2004
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