2FZB
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![BU of 2fzb by Molmil](/molmil-images/mine/2fzb) | Human Aldose Reductase complexed with four tolrestat molecules at 1.5 A resolution. | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, aldose reductase | Authors: | Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G. | Deposit date: | 2006-02-09 | Release date: | 2006-10-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 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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5DQ5
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![BU of 5dq5 by Molmil](/molmil-images/mine/5dq5) | Endothiapepsin in complex with fragment 209 | Descriptor: | 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine, ACETATE ION, Endothiapepsin, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2015-09-14 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library to be published
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5DPZ
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![BU of 5dpz by Molmil](/molmil-images/mine/5dpz) | Endothiapepsin in complex with fragment 31 | Descriptor: | 2-methylaniline, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | Deposit date: | 2015-09-14 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.328 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5DR7
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![BU of 5dr7 by Molmil](/molmil-images/mine/5dr7) | Endothiapepsin in complex with fragment 311 | Descriptor: | (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one, ACETATE ION, Endothiapepsin, ... | Authors: | Heine, A, Schiebel, J, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.234 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5DR1
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![BU of 5dr1 by Molmil](/molmil-images/mine/5dr1) | |
5DR0
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![BU of 5dr0 by Molmil](/molmil-images/mine/5dr0) | Endothiapepsin in complex with fragment 203 | Descriptor: | 1,2-ETHANEDIOL, 5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5DR4
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![BU of 5dr4 by Molmil](/molmil-images/mine/5dr4) | Endothiapepsin in complex with fragment 231 | Descriptor: | 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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7NHW
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![BU of 7nhw by Molmil](/molmil-images/mine/7nhw) | |
7NL8
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![BU of 7nl8 by Molmil](/molmil-images/mine/7nl8) | |
7NRG
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![BU of 7nrg by Molmil](/molmil-images/mine/7nrg) | |
7O04
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![BU of 7o04 by Molmil](/molmil-images/mine/7o04) | |
7O6S
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![BU of 7o6s by Molmil](/molmil-images/mine/7o6s) | Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine | Descriptor: | CHLORIDE ION, Chaperone protein IpgC, DI(HYDROXYETHYL)ETHER, ... | Authors: | Gardonyi, M, Heine, A, Klebe, G. | Deposit date: | 2021-04-12 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine To be published
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7OWV
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![BU of 7owv by Molmil](/molmil-images/mine/7owv) | |
7P42
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![BU of 7p42 by Molmil](/molmil-images/mine/7p42) | |
2DV0
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![BU of 2dv0 by Molmil](/molmil-images/mine/2dv0) | Human Aldose Reductase complexed with zopolrestat after 6 days soaking(6days_soaked_2) | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Heine, A, Klebe, G. | Deposit date: | 2006-07-28 | Release date: | 2006-10-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | 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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2DUX
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![BU of 2dux by Molmil](/molmil-images/mine/2dux) | Crystal structure of human Aldose Reductase complexed with zopolrestat after 3 days soaking (3days_soaked_1) | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Heine, A, Klebe, G. | Deposit date: | 2006-07-27 | Release date: | 2006-10-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 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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2IKH
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![BU of 2ikh by Molmil](/molmil-images/mine/2ikh) | Human aldose reductase complexed with nitrofuryl-oxadiazol inhibitor at 1.55 A | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | Deposit date: | 2006-10-02 | Release date: | 2007-05-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | 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
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![BU of 2ikj by Molmil](/molmil-images/mine/2ikj) | Human aldose reductase complexed with nitro-substituted IDD-type inhibitor | Descriptor: | (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | Deposit date: | 2006-10-02 | Release date: | 2007-05-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol., 368, 2007
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4Y3X
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![BU of 4y3x by Molmil](/molmil-images/mine/4y3x) | |
2IKI
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![BU of 2iki by Molmil](/molmil-images/mine/2iki) | Human aldose reductase complexed with halogenated IDD-type inhibitor | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | Deposit date: | 2006-10-02 | Release date: | 2007-05-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol., 368, 2007
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2BMA
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![BU of 2bma by Molmil](/molmil-images/mine/2bma) | The crystal structure of Plasmodium falciparum glutamate dehydrogenase, a putative target for novel antimalarial drugs | Descriptor: | GLUTAMATE DEHYDROGENASE (NADP+) | Authors: | Werner, C, Stubbs, M.T, Krauth-Siege, R.L, Klebe, G. | Deposit date: | 2005-03-10 | Release date: | 2005-05-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The Crystal Structure of Plasmodium Falciparum Glutamate Dehydrogenase, a Putative Target for Novel Antimalarial Drugs J.Mol.Biol., 349, 2005
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2IKG
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![BU of 2ikg by Molmil](/molmil-images/mine/2ikg) | Aldose reductase complexed with nitrophenyl-oxadiazol type inhibitor at 1.43 A | Descriptor: | 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | Deposit date: | 2006-10-02 | Release date: | 2007-05-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol., 368, 2007
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5EG4
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![BU of 5eg4 by Molmil](/molmil-images/mine/5eg4) | BOVINE TRYPSIN IN COMPLEX WITH CYCLIC INHIBITOR | Descriptor: | (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, ... | Authors: | Knoerlein, A, Wagner, S, Heine, A, Steinmetzer, T, Klebe, G. | Deposit date: | 2015-10-26 | Release date: | 2016-07-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines. J.Med.Chem., 59, 2016
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5DPE
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![BU of 5dpe by Molmil](/molmil-images/mine/5dpe) | 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 (1.34 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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5DQ4
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![BU of 5dq4 by Molmil](/molmil-images/mine/5dq4) | |