6SCU
| THERMOLYSIN IN COMPLEX WITH FRAGMENT J88 | Descriptor: | 4-diazanyl-4-oxidanylidene-butanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Magari, F, Heine, A, Klebe, G. | Deposit date: | 2019-07-25 | Release date: | 2020-08-26 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | THERMOLYSIN IN COMPLEX WITH FRAGMENT J88 To Be Published
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6FJ2
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5M69
| Thermolysin in complex with inhibitor and xenon | Descriptor: | (2~{S})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]ethanoylamino]pentanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | Deposit date: | 2016-10-24 | Release date: | 2017-08-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin. J. Am. Chem. Soc., 139, 2017
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4N66
| Thermolysin in complex with UBTLN37 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2013-10-11 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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3T8F
| Thermolysin In Complex With UBTLN34 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-08-01 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding. Chemmedchem, 7, 2012
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3T8H
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5FXN
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3QGO
| Structure of Thermolysin in complex with L-Phenylalanine methylester | Descriptor: | ACETATE ION, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Birrane, G, Bhyravbhatla, B, Navia, M. | Deposit date: | 2011-01-24 | Release date: | 2012-01-04 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Synthesis of Aspartame by Thermolysin: An X-ray Structural Study. ACS MED.CHEM.LETT., 5, 2014
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5DPF
| Thermolysin in complex with inhibitor. | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2015-09-12 | Release date: | 2015-10-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data. J. Comput. Aided Mol. Des., 29, 2015
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6SBK
| THERMOLYSIN IN COMPLEX WITH FRAGMENT J13 | Descriptor: | (2,5-dimethylpyrazol-3-yl)methylcarbamic acid, 1-(1,3-dimethyl-1H-pyrazol-5-yl)methanamine, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Magari, F, Heine, A, Klebe, G. | Deposit date: | 2019-07-21 | Release date: | 2020-08-26 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | THERMOLYSIN IN COMPLEX WITH FRAGMENT J13 To Be Published
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6LZN
| Thermolysin | Descriptor: | CALCIUM ION, GLYCEROL, ISOLEUCINE, ... | Authors: | Nam, K.H. | Deposit date: | 2020-02-19 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural analysis of metal chelation of the metalloproteinase thermolysin by 1,10-phenanthroline. J.Inorg.Biochem., 215, 2021
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5FSS
| Structure of thermolysin prepared by the 'soak-and-freeze' method under 40 bar of krypton pressure | Descriptor: | CALCIUM ION, GLYCEROL, KRYPTON, ... | Authors: | Lafumat, B, Mueller-Dieckmann, C, Colloc'h, N, Prange, T, Royant, A, van der Linden, P, Carpentier, P. | Deposit date: | 2016-01-07 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Gas-Sensitive Biological Crystals Processed in Pressurized Oxygen and Krypton Atmospheres: Deciphering Gas Channels in Proteins Using a Novel `Soak-and-Freeze' Methodology. J.Appl.Crystallogr., 49, 2016
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3QH5
| Structure of Thermolysin in complex with N-Carbobenzyloxy-L-aspartic acid and L-Phenylalanine Methyl Ester | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, N-[(benzyloxy)carbonyl]-L-aspartic acid, ... | Authors: | Birrane, G, Bhyravbhatla, B, Navia, M. | Deposit date: | 2011-01-25 | Release date: | 2012-01-04 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Synthesis of Aspartame by Thermolysin: An X-ray Structural Study. ACS MED.CHEM.LETT., 5, 2014
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3T8G
| Thermolysin In Complex With UBTLN26 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-08-01 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding. Chemmedchem, 7, 2012
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6QF3
| X-Ray structure of Thermolysin soaked with sodium aspartate on a silicon chip | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, ASPARTIC ACID, ... | Authors: | Lieske, J, Cerv, M, Kreida, S, Barthelmess, M, Fischer, P, Pakendorf, T, Yefanov, O, Mariani, V, Seine, T, Ross, B.H, Crosas, E, Lorbeer, O, Burkhardt, A, Lane, T.J, Guenther, S, Bergtholdt, J, Schoen, S, Tornroth-Horsefield, S, Chapman, H.N, Meents, A. | Deposit date: | 2019-01-09 | Release date: | 2019-07-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.521 Å) | Cite: | On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies. Iucrj, 6, 2019
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6SC0
| THERMOLYSIN IN COMPLEX WITH FRAGMENT J22 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]-1,2-oxazole-3-carboxamide, BICARBONATE ION, ... | Authors: | Magari, F, Heine, A, Klebe, G. | Deposit date: | 2019-07-23 | Release date: | 2020-08-26 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | THERMOLYSIN IN COMPLEX WITH FRAGMENT J22 To Be Published
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3MS3
| Crystal structure of Thermolysin in complex with Aniline | Descriptor: | ANILINE, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-04-29 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3QH1
| Structure of Thermolysin in complex with N-benzyloxycarbonyl-L-aspartic acid | Descriptor: | CALCIUM ION, N-[(benzyloxy)carbonyl]-L-aspartic acid, Thermolysin, ... | Authors: | Birrane, G, Bhyravbhatla, B, Navia, M. | Deposit date: | 2011-01-25 | Release date: | 2012-01-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Synthesis of Aspartame by Thermolysin: An X-ray Structural Study. ACS MED.CHEM.LETT., 5, 2014
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3FXS
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6SC1
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3FV4
| Thermolysin inhibition | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Englert, L, Biela, A, Heine, A, Klebe, G. | Deposit date: | 2009-01-15 | Release date: | 2010-02-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin. Biochim.Biophys.Acta, 1800, 2010
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4H57
| Thermolysin inhibition | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Englert, L, Biela, A, Heine, A, Klebe, G. | Deposit date: | 2012-09-18 | Release date: | 2012-10-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Dissecting the hydrophobic effect on the molecular level: the role of water, enthalpy, and entropy in ligand binding to thermolysin. Angew.Chem.Int.Ed.Engl., 52, 2013
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5UU9
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8TLN
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2TMN
| CRYSTALLOGRAPHIC STRUCTURAL ANALYSIS OF PHOSPHORAMIDATES AS INHIBITORS AND TRANSITION-STATE ANALOGS OF THERMOLYSIN | Descriptor: | CALCIUM ION, N~2~-phosphono-L-leucinamide, Thermolysin, ... | Authors: | Tronrud, D.E, Monzingo, A.F, Matthews, B.W. | Deposit date: | 1987-06-29 | Release date: | 1989-01-09 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystallographic structural analysis of phosphoramidates as inhibitors and transition-state analogs of thermolysin. Eur.J.Biochem., 157, 1986
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