2HV5
 
 | | Human Aldose Reductase complexed with inhibitor zopolrestat after three days soaking (3days_soaked_3) | | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Steuber, H, Heine, A, Klebe, G. | | 登録日 | 2006-07-27 | | 公開日 | 2006-10-03 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions.
J.Mol.Biol., 363, 2006
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6FJT
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7Z6U
 | | Pim1 in complex with (E)-4-((6-amino-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide | | 分子名称: | 4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Isoform 1 of Serine/threonine-protein kinase pim-1, ... | | 著者 | Hochban, P.M.M, Heine, A, Diederich, W.E. | | 登録日 | 2022-03-14 | | 公開日 | 2023-02-01 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
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6G4L
 | | 17beta-hydroxysteroid Dehydrogenase Type 14 Mutant Y253A in Complex With a Non-steroidal Inhibitor | | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, DIMETHYL SULFOXIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Badran, M, Klebe, G, Heine, A, Marchais-Oberwinkler, S. | | 登録日 | 2018-03-27 | | 公開日 | 2019-04-10 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.444 Å) | | 主引用文献 | Mutational and structural studies uncover crucial amino acids determining activity and stability of 17beta-HSD14
J.Steroid Biochem.Mol.Biol., 2019
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2IKI
 | | Human aldose reductase complexed with halogenated IDD-type inhibitor | | 分子名称: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Steuber, H, Koch, C, Heine, A, Klebe, G. | | 登録日 | 2006-10-02 | | 公開日 | 2007-05-01 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
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7ZNO
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6GM9
 | | Human Carbonic Anhydrase II in complex with 4-Methylbenzenesulfonamide | | 分子名称: | 4-methylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-05-24 | | 公開日 | 2019-06-19 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.089 Å) | | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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2IKG
 | | Aldose reductase complexed with nitrophenyl-oxadiazol type inhibitor at 1.43 A | | 分子名称: | 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Steuber, H, Koch, C, Heine, A, Klebe, G. | | 登録日 | 2006-10-02 | | 公開日 | 2007-05-01 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
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1NYK
 | | Crystal Structure of the Rieske protein from Thermus thermophilus | | 分子名称: | FE2/S2 (INORGANIC) CLUSTER, MAGNESIUM ION, Rieske iron-sulfur protein | | 著者 | Hunsicker-Wang, L.M, Heine, A, Chen, Y, Luna, E.P, Todaro, T, Zhang, Y.M, Williams, P.A, McRee, D.E, Hirst, J, Stout, C.D, Fee, J.A. | | 登録日 | 2003-02-12 | | 公開日 | 2003-06-24 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | High resolution structure of the soluble, respiratory-type Rieske protein from Thermus thermophilus: Analysis and Comparison
Biochemistry, 42, 2003
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5EGR
 | | tRNA guanine transglycosylase (TGT) in complex with an Immucillin derivative | | 分子名称: | 1,2-ETHANEDIOL, 2-azanyl-7-[(2~{S},3~{R},5~{S})-5-(hydroxymethyl)-3-oxidanyl-pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one, GLYCEROL, ... | | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | | 登録日 | 2015-10-27 | | 公開日 | 2016-11-09 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Synthesis of an Immucillin Derivative as a Class of tRNA-Guanine Transglycosylase Inhibitors: Exploration of a Transition State Analogous Binding Mode
To be Published
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2IKH
 | | Human aldose reductase complexed with nitrofuryl-oxadiazol inhibitor at 1.55 A | | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID | | 著者 | Steuber, H, Koch, C, Heine, A, Klebe, G. | | 登録日 | 2006-10-02 | | 公開日 | 2007-05-01 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
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2IKJ
 | | Human aldose reductase complexed with nitro-substituted IDD-type inhibitor | | 分子名称: | (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Steuber, H, Koch, C, Heine, A, Klebe, G. | | 登録日 | 2006-10-02 | | 公開日 | 2007-05-01 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
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2FZB
 | | Human Aldose Reductase complexed with four tolrestat molecules at 1.5 A resolution. | | 分子名称: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, aldose reductase | | 著者 | Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G. | | 登録日 | 2006-02-09 | | 公開日 | 2006-10-03 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions.
J.Mol.Biol., 363, 2006
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5EG4
 | | BOVINE TRYPSIN IN COMPLEX WITH CYCLIC INHIBITOR | | 分子名称: | (13S,16R)-N-(4-carbamimidoylbenzyl)-16-((N-cyclohexylsulfamoyl)amino)-3,9,15-trioxo-2,10,14-triaza-6(1,4)-piperazina-1, 11(1,4)-dibenzenacycloheptadecaphane-13-carboxamide, ACETATE ION, ... | | 著者 | Knoerlein, A, Wagner, S, Heine, A, Steinmetzer, T, Klebe, G. | | 登録日 | 2015-10-26 | | 公開日 | 2016-07-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines.
J.Med.Chem., 59, 2016
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8AFR
 | | Pim1 in complex with 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid and Pimtide | | 分子名称: | 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid, Pimtide, Serine/threonine-protein kinase pim-1 | | 著者 | Hochban, P.M.M, Heine, A, Diederich, W.E. | | 登録日 | 2022-07-18 | | 公開日 | 2023-02-01 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
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6HSX
 | | Thrombin in Complex with a D-Phe-Pro-diaminopyridine derivative | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2018-10-02 | | 公開日 | 2019-10-23 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6I0W
 | | Human Carbonic Anhydrase II in complex with 4-Methoxybenzenesulfonamide | | 分子名称: | 4-methoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-10-26 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6I3E
 | | Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | | 分子名称: | 4-butoxybenzenesulfonamide, CITRIC ACID, Carbonic anhydrase 2, ... | | 著者 | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2018-11-05 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6I2H
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6HNO
 | | 17beta-hydroxysteroid dehydrogenase 14 variant S205 - mutant H93A | | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Bertoletti, N, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | | 登録日 | 2018-09-17 | | 公開日 | 2019-07-31 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | Mutational and structural studies uncover crucial amino acids determining activity and stability of 17 beta-HSD14.
J.Steroid Biochem.Mol.Biol., 189, 2019
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6H7C
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6H62
 | | QTRT1, the catalytic subunit of murine tRNA-Guanine Transglycosylase | | 分子名称: | GLYCEROL, Queuine tRNA-ribosyltransferase catalytic subunit 1, ZINC ION | | 著者 | Behrens, C, Heine, A, Reuter, K. | | 登録日 | 2018-07-26 | | 公開日 | 2019-08-14 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.684 Å) | | 主引用文献 | Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase.
Acs Chem.Biol., 17, 2022
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6GBW
 | | Thrombin in complex with MI2100 ((S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-L-arginyl)pyrrolidine-2-carboxamide) | | 分子名称: | (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, ... | | 著者 | Sandner, A, Heine, A, Klebe, G. | | 登録日 | 2018-04-16 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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4H57
 | | Thermolysin inhibition | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Englert, L, Biela, A, Heine, A, Klebe, G. | | 登録日 | 2012-09-18 | | 公開日 | 2012-10-03 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | 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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6F14
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24) | | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | 登録日 | 2017-11-21 | | 公開日 | 2018-12-12 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.867 Å) | | 主引用文献 | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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