5MOP
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![BU of 5mop by Molmil](/molmil-images/mine/5mop) | Joint X-ray/neutron structure of cationic trypsin in its apo form | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2018-01-17 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (0.99 Å), X-RAY DIFFRACTION | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MNF
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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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5MNE
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5MNN
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![BU of 5mnn by Molmil](/molmil-images/mine/5mnn) | Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 100 K) | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.859 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MNQ
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![BU of 5mnq by Molmil](/molmil-images/mine/5mnq) | Cationic trypsin in complex with a derivative of N-amidinopiperidine | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.337 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MO0
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![BU of 5mo0 by Molmil](/molmil-images/mine/5mo0) | Neutron structure of cationic trypsin in complex with benzamidine | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | NEUTRON DIFFRACTION (1.502 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MO2
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![BU of 5mo2 by Molmil](/molmil-images/mine/5mo2) | Neutron structure of cationic trypsin in complex with N-amidinopiperidine | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | NEUTRON DIFFRACTION (1.5 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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7APL
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6RON
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6SCV
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![BU of 6scv by Molmil](/molmil-images/mine/6scv) | Endothiapepsin in complex with ligand 69 | Descriptor: | Endothiapepsin, GLYCEROL, [(~{R})-cyclohexyl-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]diazane | Authors: | Magari, F, Heine, A, Klebe, G. | Deposit date: | 2019-07-25 | Release date: | 2020-08-26 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Endothiapepsin in complex with ligand 69 To Be Published
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6YSJ
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![BU of 6ysj by Molmil](/molmil-images/mine/6ysj) | Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-1-(4-bromophenyl)ethanone, DIMETHYL SULFOXIDE, ... | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N, Paulus, A. | Deposit date: | 2020-04-22 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10) To be published
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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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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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4YU1
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5MZL
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5N4O
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5N4U
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![BU of 5n4u by Molmil](/molmil-images/mine/5n4u) | Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule 5-(2-amino-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one | Descriptor: | 5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one, Pimtide, Serine/threonine-protein kinase pim-1 | Authors: | Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2017-02-11 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.202 Å) | Cite: | A crystallographic fragment study with human Pim-1 kinase to be published
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5MO1
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![BU of 5mo1 by Molmil](/molmil-images/mine/5mo1) | Neutron structure of cationic trypsin in complex with benzylamine | Descriptor: | (phenylmethyl)azanium, CALCIUM ION, Cationic trypsin | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | NEUTRON DIFFRACTION (1.491 Å) | Cite: | Neutron structure of cationic trypsin in complex with benzylamine to be published
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5MOR
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![BU of 5mor by Molmil](/molmil-images/mine/5mor) | Joint X-ray/neutron structure of cationic trypsin in complex with benzylamine | Descriptor: | (phenylmethyl)azanium, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2018-02-28 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (0.98 Å), X-RAY DIFFRACTION | Cite: | Joint X-ray/neutron structure of cationic trypsin in complex with benzylamine to be published
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6Y8C
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6YNC
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![BU of 6ync by Molmil](/molmil-images/mine/6ync) | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (soaked) | Descriptor: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-methylisoquinoline-5-sulfonamide | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-13 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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6YQI
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![BU of 6yqi by Molmil](/molmil-images/mine/6yqi) | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked) | Descriptor: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-17 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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6YIY
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6YNR
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![BU of 6ynr by Molmil](/molmil-images/mine/6ynr) | Crystal structure of the cAMP-dependent protein kinase A in complex with 1,7-Naphthyridin-8-amine (soaked) and PKI (5-24) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, ... | Authors: | Oebbeke, M, Heine, A, Klebe, G. | Deposit date: | 2020-04-14 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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