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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3LEP
 | | Human Aldose Reductase mutant T113C in complex with IDD388 | | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-15 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
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3LJJ
 | | Bovine trypsin in complex with UB-THR 10 | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Wegscheid-Gerlach, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-26 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties.
J.Mol.Biol., 405, 2011
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3LEN
 | | Human Aldose Reductase mutant T113S complexed with Zopolrestat | | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-15 | | Release date: | 2011-01-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase
Biochim.Biophys.Acta, 1810, 2011
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3LQL
 | | Human Aldose Reductase mutant T113A complexed with IDD 594 | | Descriptor: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-02-09 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
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3LD5
 | | Human aldose reductase mutant T113S complexed with IDD594 | | Descriptor: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-12 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
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3LZ3
 | | Human aldose reductase mutant T113S complexed with IDD388 | | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-03-01 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
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3LZ5
 | | Human aldose reductase mutant T113V complexed with IDD594 | | Descriptor: | Aldose Reductase, CITRIC ACID, IDD594, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-03-01 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
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3LZY
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3M14
 | | Carbonic Anhydrase II in complex with novel sulfonamide inhibitor | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfamide, ... | | Authors: | Schulze Wischeler, J, Heine, A, Klebe, G, Sandner, N.U. | | Deposit date: | 2010-03-04 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structural investigation and inhibitor studies on Carbonic Anhydrase II
To be Published
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3M1K
 | | Carbonic Anhydrase in complex with fragment | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 1-hydroxy-2-sulfanylpyridinium, Carbonic anhydrase 2, ... | | Authors: | Schulze Wischeler, J, Heine, A, Klebe, G. | | Deposit date: | 2010-03-05 | | Release date: | 2010-11-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Bidentate Zinc chelators for alpha-carbonic anhydrases that produce a trigonal bipyramidal coordination geometry.
Chemmedchem, 5, 2010
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3M04
 | | Carbonic Anhydrase II in complex with novel sulfonamide inhibitor | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, ZINC ION, ... | | Authors: | Schulze Wischeler, J, Heine, A, Klebe, G, Sandner, N.U. | | Deposit date: | 2010-03-02 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural investigation and inhibitor studies on Carbonic Anhydrase II
To be Published
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2Q38
 | | Carbonic Anhydrase II in complex with Saccharin at 1.95 Angstrom | | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, BENZOIC ACID, Carbonic anhydrase 2, ... | | Authors: | Schulze Wischeler, J, Heine, A, Klebe, G. | | Deposit date: | 2007-05-30 | | Release date: | 2007-10-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste.
Angew.Chem.Int.Ed.Engl., 46, 2007
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2ZDM
 | | Exploring trypsin S3 pocket | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Baum, B, Brandt, T, Heine, A, Klebe, G. | | Deposit date: | 2007-11-26 | | Release date: | 2008-10-14 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
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3M5T
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2PQZ
 | | HIV-1 Protease in complex with a pyrrolidine-based inhibitor | | Descriptor: | CHLORIDE ION, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESULFONAMIDE), Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-05-03 | | Release date: | 2008-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.55 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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2PWR
 | | HIV-1 protease in complex with a carbamoyl decorated pyrrolidine-based inhibitor | | Descriptor: | 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Boettcher, B, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-05-12 | | Release date: | 2008-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.5 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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2ZDN
 | | Exploring trypsin S3 pocket | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Baum, B, Brandt, T, Heine, A, Klebe, G. | | Deposit date: | 2007-11-26 | | Release date: | 2008-10-14 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
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2ZFS
 | | Exploring trypsin S3 pocket | | Descriptor: | CALCIUM ION, Cationic trypsin, DIMETHYL SULFOXIDE, ... | | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-01-10 | | Release date: | 2009-01-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
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2ZGA
 | | HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (hexagonal space group) | | Descriptor: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2008-01-21 | | Release date: | 2009-02-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors
J.Mol.Biol., 410, 2011
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3M2X
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3M64
 | | Human aldose reductase mutant T113V complexed with IDD393 | | Descriptor: | (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-03-15 | | Release date: | 2011-03-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase
Biochim.Biophys.Acta, 1810, 2011
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3KNE
 | | Carbonic Anhydrase II H64C mutant in complex with an in situ formed triazole | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide, ... | | Authors: | Schulze-Wischeler, J, Heine, A, Klebe, G. | | Deposit date: | 2009-11-12 | | Release date: | 2011-05-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Stereo- and Regioselective Azide/Alkyne Cycloadditions in Carbonic Anhydrase II via Tethering, Monitored by Crystallography and Mass Spectrometry.
Chemistry, 17, 2011
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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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