4Y37
 
 | | Endothiapepsin in complex with fragement 305 | | Descriptor: | 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol, ACETATE ION, Endothiapepsin, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y3A
 | | Endothiapepsin in complex with fragment 181 | | Descriptor: | 1,2-ETHANEDIOL, 6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, ... | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Crystallographic Fragment Sreening of an Entire Library
To Be Published
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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
 | | 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
 | | 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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6EH3
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6EMM
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with Salicylic acid | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-HYDROXYBENZOIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2017-10-02 | | Release date: | 2018-10-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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8CNP
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8R1T
 | | Pim1 in complex with 4-(4-aminophenethyl)benzoic acid and Pimtide | | Descriptor: | 4-(4-aminophenethyl)benzoic acid, GLYCEROL, Pimtide, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2023-11-02 | | Release date: | 2024-03-20 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | What doesn't fit is made to fit: Pim-1 kinase adapts to the configuration of stilbene-based inhibitors.
Arch Pharm, 357, 2024
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8R1P
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8R1N
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8CNF
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8R18
 | | Pim1 in complex with (E)-4-(4-hydroxystyryl)benzoic acid and Pimtide | | Descriptor: | (E)-4-(4-hydroxystyryl)benzoic acid, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2023-11-01 | | Release date: | 2024-03-20 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | What doesn't fit is made to fit: Pim-1 kinase adapts to the configuration of stilbene-based inhibitors.
Arch Pharm, 357, 2024
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8R10
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8BJL
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7PEF
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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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1JGV
 | | STRUCTURAL BASIS FOR DISFAVORED ELIMINATION REACTION IN CATALYTIC ANTIBODY 1D4 | | Descriptor: | Antibody Heavy Chain, Antibody Light Chain | | Authors: | Larsen, N.A, Heine, A, Crane, L, Cravatt, B.F, Lerner, R.A, Wilson, I.A. | | Deposit date: | 2001-06-26 | | Release date: | 2001-12-05 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural basis for a disfavored elimination reaction in catalytic antibody 1D4.
J.Mol.Biol., 314, 2001
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4UDW
 | | Thrombin in complex with 1-(2R)-2-amino-3-phenyl-propanoyl-N-(2, 5dichlorophenyl)methylpyrrolidine-2-carboxamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide, GLYCEROL, ... | | Authors: | Ruehmann, E, Heine, A, Klebe, G. | | Deposit date: | 2014-12-12 | | Release date: | 2015-08-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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4UEH
 | | Thrombin in complex with benzamidine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZAMIDINE, GLYCEROL, ... | | Authors: | Ruehmann, E, Heine, A, Klebe, G. | | Deposit date: | 2014-12-17 | | Release date: | 2015-08-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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7O55
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7OC2
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2295 | | Descriptor: | Cyclic 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO-PHENYL-OXYMETHYL]-BENZENE-(7-3)-7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE-(7-19)-N-ACETYL-L-CYSTEINE-(8-25)-[3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID-()-(6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID), Serine protease NS3, Serine protease subunit NS2B | | Authors: | Huber, S, Heine, A, Steinmetzer, T. | | Deposit date: | 2021-04-25 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022
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7OBV
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4UE7
 | | Thrombin in complex with 1-amidinopiperidine | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ruehmann, E, Heine, A, Klebe, G. | | Deposit date: | 2014-12-16 | | Release date: | 2015-08-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.129 Å) | | Cite: | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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4UD9
 | | Thrombin in complex with 5-chlorothiophene-2-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-CHLORO-2-THIOPHENECARBOXAMIDE, ... | | Authors: | Ruehmann, E, Heine, A, Klebe, G. | | Deposit date: | 2014-12-09 | | Release date: | 2015-08-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.124 Å) | | Cite: | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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