1V2U
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![BU of 1v2u by Molmil](/molmil-images/mine/1v2u) | Benzamidine in complex with bovine trypsin varinat X(SSAI)bT.D1 | Descriptor: | BENZAMIDINE, CALCIUM ION, SULFATE ION, ... | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | Deposit date: | 2003-10-17 | Release date: | 2004-06-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
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1V2L
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![BU of 1v2l by Molmil](/molmil-images/mine/1v2l) | Benzamidine in complex with bovine trypsin variant X(triple.Glu)bT.D1 | Descriptor: | BENZAMIDINE, CALCIUM ION, SULFATE ION, ... | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | Deposit date: | 2003-10-17 | Release date: | 2004-06-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
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1V2P
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![BU of 1v2p by Molmil](/molmil-images/mine/1v2p) | Trypsin inhibitor in complex with bovine trypsin variant X(SSYI)bT.A4 | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | Deposit date: | 2003-10-17 | Release date: | 2004-06-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
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1V2W
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![BU of 1v2w by Molmil](/molmil-images/mine/1v2w) | Trypsin inhibitor in complex with bovine trypsin variant X(SSAI)bT.B4 | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | Deposit date: | 2003-10-17 | Release date: | 2004-06-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
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1V2R
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![BU of 1v2r by Molmil](/molmil-images/mine/1v2r) | Trypsin inhibitor in complex with bovine trypsin variant X(SSRI)bT.B4 | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | Deposit date: | 2003-10-17 | Release date: | 2004-06-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
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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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2DUZ
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![BU of 2duz by Molmil](/molmil-images/mine/2duz) | Human Aldose Reductase complexed with inhibitor zopolrestat after 3 days soaking (3days_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: | 2006-07-27 | 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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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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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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5DR3
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![BU of 5dr3 by Molmil](/molmil-images/mine/5dr3) | Endothiapepsin in complex with fragment 333 | Descriptor: | 1,2-ETHANEDIOL, 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, 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 (1.24 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library 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) | |
7PEF
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![BU of 7pef by Molmil](/molmil-images/mine/7pef) | |
4D91
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![BU of 4d91 by Molmil](/molmil-images/mine/4d91) | |
4D9W
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![BU of 4d9w by Molmil](/molmil-images/mine/4d9w) | |
7PE0
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![BU of 7pe0 by Molmil](/molmil-images/mine/7pe0) | Crystal structure of IpgC in complex with J52 | Descriptor: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, CHLORIDE ION, Chaperone protein IpgC, ... | Authors: | Gardonyi, M, Heine, A, Klebe, G. | Deposit date: | 2021-08-09 | Release date: | 2022-08-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of IpgC in complex with J52 To be published
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4E2V
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![BU of 4e2v by Molmil](/molmil-images/mine/4e2v) | tRNA-guanine transglycosylase Y106F, C158V mutant in complex with preQ1 | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Schmidt, I, Reuter, K, Klebe, G, Heine, A, Tidten, N. | Deposit date: | 2012-03-09 | Release date: | 2013-03-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor. Plos One, 8, 2013
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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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4DXX
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![BU of 4dxx by Molmil](/molmil-images/mine/4dxx) | TGT K52M mutant crystallized at pH 8.5 | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Jakobi, S, Ritschel, T, Heine, A, Klebe, G. | Deposit date: | 2012-02-28 | Release date: | 2013-03-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Hot-spot analysis to dissect the functional protein-protein interface of a tRNA-modifying enzyme. Proteins, 82, 2014
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1FJH
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![BU of 1fjh by Molmil](/molmil-images/mine/1fjh) | THE CRYSTAL STRUCTURE OF 3-ALPHA-HYDROXYSTEROID DEHYDROGENASE FROM COMAMONAS TESTOSTERONI, A MEMBER OF THE SHORT CHAIN DEHYDROGENASE/REDUCTASE FAMILY | Descriptor: | 3ALPHA-HYDROXYSTEROID DEHYDROGENASE/CARBONYL REDUCTASE | Authors: | Grimm, C, Ficner, R, Maser, E, Klebe, G, Reuter, K. | Deposit date: | 2000-08-08 | Release date: | 2001-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | The crystal structure of 3alpha -hydroxysteroid dehydrogenase/carbonyl reductase from Comamonas testosteroni shows a novel oligomerization pattern within the short chain dehydrogenase/reductase family. J.Biol.Chem., 275, 2000
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1FK8
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![BU of 1fk8 by Molmil](/molmil-images/mine/1fk8) | THE CRYSTAL STRUCTURE OF THE BINARY COMPLEX WITH NAD OF 3-ALPHA-HYDROXYSTEROID DEHYDROGENASE FROM COMAMONAS TESTOSTERONI, A MEMBER OF THE SHORT CHAIN DEHYDROGENASE/REDUCTASE FAMILY | Descriptor: | 3ALPHA-HYDROXYSTEROID DEHYDROGENASE/CARBONYL REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Grimm, C, Ficner, R, Maser, E, Klebe, G, Reuter, K. | Deposit date: | 2000-08-09 | Release date: | 2001-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The crystal structure of 3alpha -hydroxysteroid dehydrogenase/carbonyl reductase from Comamonas testosteroni shows a novel oligomerization pattern within the short chain dehydrogenase/reductase family. J.Biol.Chem., 275, 2000
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4Y3X
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![BU of 4y3x by Molmil](/molmil-images/mine/4y3x) | |
4Y4B
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![BU of 4y4b by Molmil](/molmil-images/mine/4y4b) | Endothiapepsin in complex with fragment 323 | Descriptor: | 6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline, ACETATE ION, Endothiapepsin, ... | Authors: | Fu, K, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.108 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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