6ZQ2
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![BU of 6zq2 by Molmil](/molmil-images/mine/6zq2) | |
6Y02
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![BU of 6y02 by Molmil](/molmil-images/mine/6y02) | Thrombin in complex with 13k | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G, Abazi, N. | Deposit date: | 2020-02-06 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Thrombin in complex with 13k To be published
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6Y9H
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![BU of 6y9h by Molmil](/molmil-images/mine/6y9h) | Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2), DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G, Abazi, N. | Deposit date: | 2020-03-09 | Release date: | 2021-03-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2) To be published
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6YB6
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![BU of 6yb6 by Molmil](/molmil-images/mine/6yb6) | Thrombin in complex with D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative (13c) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G, Abazi, N. | Deposit date: | 2020-03-16 | Release date: | 2021-03-31 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Thrombin in complex with D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative (13c) To be published
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6YHG
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![BU of 6yhg by Molmil](/molmil-images/mine/6yhg) | Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a) | Descriptor: | 1-(3-methoxyphenyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, D-PHENYLALANINE, ... | Authors: | Sandner, A, Heine, A, Klebe, G, Collins, C. | Deposit date: | 2020-03-29 | Release date: | 2021-04-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a) To be published
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6YHJ
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![BU of 6yhj by Molmil](/molmil-images/mine/6yhj) | Thrombin in complex with D-Phe-Pro-2-chlorothiophen derivative (16e) | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Sandner, A, Heine, A, Klebe, G, Collins, C. | Deposit date: | 2020-03-30 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Thrombin in complex with D-Phe-Pro-2-chlorothiophen derivative (16e) To be published
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6ZGO
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![BU of 6zgo by Molmil](/molmil-images/mine/6zgo) | Thrombin in complex with D-Phe-Pro-2-chlorofuran derivative (13l) | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylfuran-2-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2020-06-19 | Release date: | 2021-06-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Thrombin in complex with D-Phe-Pro-2-chlorofuran derivative (13l) To be published
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6ROT
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![BU of 6rot by Molmil](/molmil-images/mine/6rot) | Thrombin in complex with MI2105 | Descriptor: | (2~{S})-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2019-05-13 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.339 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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5LCE
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![BU of 5lce by Molmil](/molmil-images/mine/5lce) | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-06-21 | Release date: | 2017-07-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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6TUC
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![BU of 6tuc by Molmil](/molmil-images/mine/6tuc) | Human Aldose Reductase in complex with ALR25 | Descriptor: | 2-(2-((3-boronobenzyl)carbamoyl)-5-fluorophenoxy)acetic acid, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2020-01-06 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Human Aldose Reductase in complex with SAR25 To Be Published
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6SYW
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![BU of 6syw by Molmil](/molmil-images/mine/6syw) | human Aldose Reductase in complex with SAR25 | Descriptor: | 2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2019-10-01 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.93 Å) | Cite: | human Aldose Reductase in complex with SAR25 To Be Published
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5JZY
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![BU of 5jzy by Molmil](/molmil-images/mine/5jzy) | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-05-17 | Release date: | 2017-06-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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5JFD
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![BU of 5jfd by Molmil](/molmil-images/mine/5jfd) | Thrombin in complex with (S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-D-arginyl)pyrrolidine-2-carboxamide | Descriptor: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-04-19 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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5LPD
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![BU of 5lpd by Molmil](/molmil-images/mine/5lpd) | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(2-(aminomethyl)-5-chlorobenzyl) pyrrolidine-2-carboxamide | Descriptor: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-08-12 | Release date: | 2017-07-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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6TUF
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![BU of 6tuf by Molmil](/molmil-images/mine/6tuf) | Human Aldose Reductase in complex with ALR43 | Descriptor: | 2-[5-fluoranyl-2-[[3-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]methylcarbamoyl]phenoxy]ethanoic acid, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2020-01-07 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Human Aldose Reductase in complex with SAR25 To Be Published
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6GBW
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![BU of 6gbw by Molmil](/molmil-images/mine/6gbw) | Thrombin in complex with MI2100 ((S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-L-arginyl)pyrrolidine-2-carboxamide) | Descriptor: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2018-04-16 | Release date: | 2019-04-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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5EMH
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6K3G
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![BU of 6k3g by Molmil](/molmil-images/mine/6k3g) | Crystal structure of 10-Hydroxygeraniol Dehydrogenase from Cantharanthus roseus in complex with NADP+ | Descriptor: | 10-hydroxygeraniol oxidoreductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ZINC ION | Authors: | Sandholu, A.S, Sharmila, P.M, Thulasiram, H.V, Kulkarni, K.A. | Deposit date: | 2019-05-18 | Release date: | 2020-03-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Structural studies on 10-hydroxygeraniol dehydrogenase: A novel linear substrate-specific dehydrogenase from Catharanthus roseus. Proteins, 88, 2020
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6KJ5
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![BU of 6kj5 by Molmil](/molmil-images/mine/6kj5) | Crystal structure of 10-Hydroxygeraniol Dehydrogenase apo form from Cantharanthus roseus | Descriptor: | 10-hydroxygeraniol dehydrogenase, ZINC ION | Authors: | Sandholu, A.S, Sharmila, P.M, Thulasiram, H.V, Kulkarni, K.A. | Deposit date: | 2019-07-21 | Release date: | 2020-03-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.75 Å) | Cite: | Structural studies on 10-hydroxygeraniol dehydrogenase: A novel linear substrate-specific dehydrogenase from Catharanthus roseus. Proteins, 88, 2020
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4N7U
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![BU of 4n7u by Molmil](/molmil-images/mine/4n7u) | |
4N7I
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![BU of 4n7i by Molmil](/molmil-images/mine/4n7i) | Crystal Structure of Intracellular B30.2 Domain of BTN3A1 | Descriptor: | BETA-MERCAPTOETHANOL, Butyrophilin subfamily 3 member A1, CHLORIDE ION, ... | Authors: | Sandstrom, A, Adams, E.J. | Deposit date: | 2013-10-15 | Release date: | 2014-04-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.4015 Å) | Cite: | The Intracellular B30.2 Domain of Butyrophilin 3A1 Binds Phosphoantigens to Mediate Activation of Human V gamma 9V delta 2 T Cells. Immunity, 40, 2014
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1YQA
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![BU of 1yqa by Molmil](/molmil-images/mine/1yqa) | |
2O7O
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![BU of 2o7o by Molmil](/molmil-images/mine/2o7o) | Crystal structure analysis of TetR(D) complex with doxycycline | Descriptor: | (4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Aleksandrov, A, Proft, J, Hinrichs, W. | Deposit date: | 2006-12-11 | Release date: | 2007-05-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Protonation Patterns in Tetracycline:Tet Repressor Recognition: Simulations and Experiments Chembiochem, 8, 2007
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3FNM
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![BU of 3fnm by Molmil](/molmil-images/mine/3fnm) | Crystal structure of acivicin-inhibited gamma-glutamyltranspeptidase reveals critical roles for its C-terminus in autoprocessing and catalysis | Descriptor: | (2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETIC ACID, Gamma-glutamyltranspeptidase (Ggt) Large subunit, Gamma-glutamyltranspeptidase (Ggt) Small subunit | Authors: | Williams, K, Cullati, S, Sand, A, Biterova, E.I, Barycki, J.J. | Deposit date: | 2008-12-25 | Release date: | 2009-05-19 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal Structure of Acivicin-Inhibited gamma-Glutamyltranspeptidase Reveals Critical Roles for Its C-Terminus in Autoprocessing and Catalysis. Biochemistry, 48, 2009
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2QMC
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![BU of 2qmc by Molmil](/molmil-images/mine/2qmc) | |