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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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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6YSX
 | | Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ... | | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-04-23 | | Release date: | 2021-05-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80)
To be published
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4D9W
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4D91
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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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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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1JGU
 | | STRUCTURAL BASIS FOR DISFAVORED ELIMINATION REACTION IN CATALYTIC ANTIBODY 1D4 | | Descriptor: | (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE, 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: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for a disfavored elimination reaction in catalytic antibody 1D4.
J.Mol.Biol., 314, 2001
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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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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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2R43
 | | I50V HIV-1 protease in complex with an amino decorated pyrrolidine-based inhibitor | | Descriptor: | CHLORIDE ION, GLYCEROL, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), ... | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-08-30 | | Release date: | 2008-09-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease
J.Mol.Biol., 383, 2008
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2R3T
 | | I50V HIV-1 protease mutant in complex with a carbamoyl decorated pyrrolidine-based inhibitor | | Descriptor: | 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-08-30 | | Release date: | 2008-09-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease
J.Mol.Biol., 383, 2008
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2R3W
 | | I84V HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor | | Descriptor: | CHLORIDE ION, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-08-30 | | Release date: | 2008-09-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease
J.Mol.Biol., 383, 2008
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2QNN
 | | HIV-1 protease in complex with a multiple decorated pyrrolidine-based inhibitor | | Descriptor: | 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-07-19 | | Release date: | 2008-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
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2R38
 | | I84V HIV-1 protease mutant in complex with a carbamoyl decorated pyrrolidine-based inhibitor | | Descriptor: | 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-08-29 | | Release date: | 2008-09-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease
J.Mol.Biol., 383, 2008
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2QNQ
 | | HIV-1 Protease in complex with a chloro decorated pyrrolidine-based inhibitor | | Descriptor: | CHLORIDE ION, Gag-Pol polyprotein (Pr160Gag-Pol), N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide) | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-07-19 | | Release date: | 2008-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
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5HCO
 | | Endothiapepsin in complex with hydrazide | | Descriptor: | 4-(dimethylamino)benzohydrazide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2016-01-04 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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5ISK
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5IS4
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