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PDB: 1640 results
2ZDN
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BU of 2zdn by Molmil
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
2ZFS
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BU of 2zfs by Molmil
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
2ZGA
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BU of 2zga by Molmil
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
2ZQ1
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BU of 2zq1 by Molmil
Exploring trypsin S3 pocket
Descriptor: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ...
Authors:Brandt, T, Baum, B, Heine, A, Klebe, G.
Deposit date:2008-08-03
Release date:2009-08-04
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
3LJO
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BU of 3ljo by Molmil
Bovine trypsin in complex with UB-THR 11
Descriptor: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)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 (1.5 Å)
Cite:Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties.
J.Mol.Biol., 405, 2011
3LQG
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BU of 3lqg by Molmil
Human aldose reductase mutant T113A 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:2010-02-09
Release date:2010-12-15
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
3LBO
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BU of 3lbo by Molmil
Human aldose reductase mutant T113C complexed with IDD594
Descriptor: Aldose reductase, BROMIDE ION, CITRIC ACID, ...
Authors:Koch, C, Heine, A, Klebe, G.
Deposit date:2010-01-08
Release date:2010-12-15
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
3LEP
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BU of 3lep by Molmil
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
3LJJ
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BU of 3ljj by Molmil
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
3LEN
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BU of 3len by Molmil
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
3LQL
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BU of 3lql by Molmil
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
3LZ3
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BU of 3lz3 by Molmil
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
3LD5
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BU of 3ld5 by Molmil
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
3LZ5
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BU of 3lz5 by Molmil
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
3LZY
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BU of 3lzy by Molmil
Crystal structure of Endothiapesin in complex with Xenon
Descriptor: Endothiapepsin, GLYCEROL, XENON
Authors:Behnen, J, Krueger, H, Klebe, G, Heine, A.
Deposit date:2010-03-02
Release date:2011-05-25
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Old acquantance rediscover: use of xenon/protein complexes as a generic tool for SAD phasing of inhouse data
To be Published
3M14
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BU of 3m14 by Molmil
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
3M1K
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BU of 3m1k by Molmil
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
3MB9
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BU of 3mb9 by Molmil
Human Aldose Reductase mutant T113A 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:2010-03-25
Release date:2011-03-09
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase
Biochim.Biophys.Acta, 1810, 2011
3MC5
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BU of 3mc5 by Molmil
Human Aldose Reductase mutant T113V in complex with IDD393 crystallized in spacegroup P1
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:2010-03-27
Release date:2011-03-09
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase
Biochim.Biophys.Acta, 1810, 2011
3M04
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BU of 3m04 by Molmil
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
3M1W
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BU of 3m1w by Molmil
Carbonic Anhyrdase II mutant W5CH64C with closed disulfide bond in complex with sulfate
Descriptor: Carbonic anhydrase 2, SULFATE ION, ZINC ION
Authors:Schulze Wischeler, J, Heine, A, Klebe, G.
Deposit date:2010-03-05
Release date:2011-05-25
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Mutational Study on Carbonic Anhydrase II
To be Published
3M5T
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BU of 3m5t by Molmil
Fragment tethered to Carbonic Anhydrase II H64C mutant
Descriptor: 3,3-diphenyl-N-(2-sulfanylethyl)propanamide, CARBONATE ION, Carbonic anhydrase 2, ...
Authors:Schulze Wischeler, J, Heine, A, Klebe, G.
Deposit date:2010-03-13
Release date:2011-05-25
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Fragment screening on Carbonic Anhydrase II via Tethering approach
To be Published
3M2X
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BU of 3m2x by Molmil
Carbonic Anhydrase II in complex with novel sulfonamide inhibitor
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, N-[(R)-[(3,4-dimethoxyphenyl)amino](phenoxy)methyl]sulfamide, ...
Authors:Schulze Wischeler, J, Heine, A, Klebe, G.
Deposit date:2010-03-08
Release date:2011-05-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Structural investigation and inhibitor studies on Carbonic Anhydrase II
To be Published
3M64
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BU of 3m64 by Molmil
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
3M0I
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BU of 3m0i by Molmil
Human Aldose Reductase mutant T113V in complex 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:2010-03-03
Release date:2011-03-09
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.07 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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PDB entries from 2024-05-29

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