5N2X
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![BU of 5n2x by Molmil](/molmil-images/mine/5n2x) | Thermolysin in complex with inhibitor JC272 | Descriptor: | (2~{S})-5-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2017-06-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.209 Å) | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors. J. Med. Chem., 60, 2017
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5N2T
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![BU of 5n2t by Molmil](/molmil-images/mine/5n2t) | Thermolysin in complex with inhibitor JC287 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2017-06-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.379 Å) | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors. J. Med. Chem., 60, 2017
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5N34
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![BU of 5n34 by Molmil](/molmil-images/mine/5n34) | Thermolysin in complex with inhibitor JC276 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2017-06-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors. J. Med. Chem., 60, 2017
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5N31
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![BU of 5n31 by Molmil](/molmil-images/mine/5n31) | Thermolysin in complex with inhibitor JC277 | Descriptor: | (2~{S})-6-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2017-06-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.368 Å) | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors. J. Med. Chem., 60, 2017
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5N2Z
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![BU of 5n2z by Molmil](/molmil-images/mine/5n2z) | Thermolysin in complex with inhibitor JC286 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2017-06-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors. J. Med. Chem., 60, 2017
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5N3V
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![BU of 5n3v by Molmil](/molmil-images/mine/5n3v) | Thermolysin in complex with inhibitor JC292 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2017-02-09 | Release date: | 2017-06-21 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors. J. Med. Chem., 60, 2017
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7JYO
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![BU of 7jyo by Molmil](/molmil-images/mine/7jyo) | JAK2 JH2 in complex with JAK064 | Descriptor: | 3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2020-08-31 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.16127229 Å) | Cite: | Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant Tetrahedron Lett., 77, 2021
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7JYQ
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![BU of 7jyq by Molmil](/molmil-images/mine/7jyq) | JAK2 JH2 in complex with JAK020 | Descriptor: | GLYCEROL, N~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine, Tyrosine-protein kinase JAK2 | Authors: | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2020-08-31 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85941613 Å) | Cite: | Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant Tetrahedron Lett., 77, 2021
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6CBG
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![BU of 6cbg by Molmil](/molmil-images/mine/6cbg) | Macrophage Migration Inhibitory Factor in Complex with a Pyrazole Inhibitor (5) | Descriptor: | 3-(1H-pyrazol-4-yl)benzoic acid, GLYCEROL, Macrophage migration inhibitory factor, ... | Authors: | Robertson, M.J, Krimmer, S.G, Jorgensen, W.L. | Deposit date: | 2018-02-02 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Optimization of Pyrazoles as Phenol Surrogates to Yield Potent Inhibitors of Macrophage Migration Inhibitory Factor. ChemMedChem, 13, 2018
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6CBH
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![BU of 6cbh by Molmil](/molmil-images/mine/6cbh) | Macrophage Migration Inhibitory Factor in Complex with a Pyrazole Inhibitor (8m) | Descriptor: | 5-(3-fluoro-1H-pyrazol-4-yl)-2-[(naphthalen-2-yl)oxy]benzoic acid, GLYCEROL, ISOPROPYL ALCOHOL, ... | Authors: | Robertson, M.J, Krimmer, S.G, Jorgensen, W.L. | Deposit date: | 2018-02-02 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Optimization of Pyrazoles as Phenol Surrogates to Yield Potent Inhibitors of Macrophage Migration Inhibitory Factor. ChemMedChem, 13, 2018
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6CBF
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![BU of 6cbf by Molmil](/molmil-images/mine/6cbf) | |
5MNR
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![BU of 5mnr by Molmil](/molmil-images/mine/5mnr) | Thermolysin in complex with inhibitor JC256 | Descriptor: | (2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2017-06-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.249 Å) | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors. J. Med. Chem., 60, 2017
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5N3Y
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![BU of 5n3y by Molmil](/molmil-images/mine/5n3y) | Thermolysin in complex with inhibitor JC267 | Descriptor: | (2~{S})-3-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2017-02-09 | Release date: | 2017-06-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.339 Å) | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors. J. Med. Chem., 60, 2017
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