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PDB: 1652 件
3LBO
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BU of 3lbo by Molmil
Human aldose reductase mutant T113C complexed with IDD594
分子名称: Aldose reductase, BROMIDE ION, CITRIC ACID, ...
著者Koch, C, Heine, A, Klebe, G.
登録日2010-01-08
公開日2010-12-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
3LEN
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BU of 3len by Molmil
Human Aldose Reductase mutant T113S complexed with Zopolrestat
分子名称: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Koch, C, Heine, A, Klebe, G.
登録日2010-01-15
公開日2011-01-19
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献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
分子名称: Aldose reductase, BROMIDE ION, CITRIC ACID, ...
著者Koch, C, Heine, A, Klebe, G.
登録日2010-02-09
公開日2010-12-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献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
分子名称: (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ...
著者Koch, C, Heine, A, Klebe, G.
登録日2010-03-01
公開日2010-12-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.03 Å)
主引用文献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
分子名称: Aldose reductase, BROMIDE ION, CITRIC ACID, ...
著者Koch, C, Heine, A, Klebe, G.
登録日2010-01-12
公開日2010-12-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献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
分子名称: Aldose Reductase, CITRIC ACID, IDD594, ...
著者Koch, C, Heine, A, Klebe, G.
登録日2010-03-01
公開日2010-12-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (0.95 Å)
主引用文献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
分子名称: Endothiapepsin, GLYCEROL, XENON
著者Behnen, J, Krueger, H, Klebe, G, Heine, A.
登録日2010-03-02
公開日2011-05-25
最終更新日2017-11-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
分子名称: (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfamide, ...
著者Schulze Wischeler, J, Heine, A, Klebe, G, Sandner, N.U.
登録日2010-03-04
公開日2011-05-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献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
分子名称: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 1-hydroxy-2-sulfanylpyridinium, Carbonic anhydrase 2, ...
著者Schulze Wischeler, J, Heine, A, Klebe, G.
登録日2010-03-05
公開日2010-11-17
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Bidentate Zinc chelators for alpha-carbonic anhydrases that produce a trigonal bipyramidal coordination geometry.
Chemmedchem, 5, 2010
6SPM
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BU of 6spm by Molmil
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzoic acid
分子名称: 4-(trifluoromethyl)benzoic acid, DIMETHYL SULFOXIDE, METHANOL, ...
著者Oebbeke, M, Siefker, C, Heine, A, Klebe, G.
登録日2019-09-02
公開日2020-09-30
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 60, 2021
6SPS
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BU of 6sps by Molmil
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzamide
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(trifluoromethyl)benzamide, DIMETHYL SULFOXIDE, ...
著者Oebbeke, M, Siefker, C, Heine, A, Klebe, G.
登録日2019-09-02
公開日2020-09-30
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 60, 2021
3M2X
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BU of 3m2x by Molmil
Carbonic Anhydrase II in complex with novel sulfonamide inhibitor
分子名称: (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, N-[(R)-[(3,4-dimethoxyphenyl)amino](phenoxy)methyl]sulfamide, ...
著者Schulze Wischeler, J, Heine, A, Klebe, G.
登録日2010-03-08
公開日2011-05-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献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
分子名称: (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Koch, C, Heine, A, Klebe, G.
登録日2010-03-15
公開日2011-03-09
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献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
分子名称: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose Reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Koch, C, Heine, A, Klebe, G.
登録日2010-03-03
公開日2011-03-09
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase
Biochim.Biophys.Acta, 1810, 2011
2ZF0
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BU of 2zf0 by Molmil
Exploring Thrombin S1 Pocket
分子名称: D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2007-12-18
公開日2008-11-04
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Exploring Thrombin S1 pocket
To be Published
2ZHD
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BU of 2zhd by Molmil
Exploring trypsin S3 pocket
分子名称: CALCIUM ION, Cationic trypsin, GLYCEROL, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-02-04
公開日2009-02-10
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
2ZO3
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BU of 2zo3 by Molmil
Bisphenylic Thrombin Inhibitors
分子名称: Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-05-05
公開日2009-04-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
6SNX
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BU of 6snx by Molmil
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzamide
分子名称: BENZAMIDE, cAMP-dependent protein kinase catalytic subunit alpha
著者Oebbeke, M, Siefker, C, Heine, A, Klebe, G.
登録日2019-08-27
公開日2020-09-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 60, 2021
3LEP
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BU of 3lep by Molmil
Human Aldose Reductase mutant T113C in complex with IDD388
分子名称: (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ...
著者Koch, C, Heine, A, Klebe, G.
登録日2010-01-15
公開日2010-12-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (0.99 Å)
主引用文献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
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ...
著者Wegscheid-Gerlach, C, Heine, A, Klebe, G.
登録日2010-01-26
公開日2010-10-06
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties.
J.Mol.Biol., 405, 2011
2ZGB
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BU of 2zgb by Molmil
Thrombin Inhibition
分子名称: D-leucyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-01-21
公開日2008-12-16
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
2ZHQ
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BU of 2zhq by Molmil
Thrombin Inhibition
分子名称: Hirudin variant-1, N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-02-08
公開日2009-01-13
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
2ZI2
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BU of 2zi2 by Molmil
Thrombin Inhibition
分子名称: 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, BENZAMIDINE, Hirudin variant-1, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-02-13
公開日2009-01-13
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
2ZC9
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BU of 2zc9 by Molmil
Thrombin in complex with Inhibitor
分子名称: D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2007-11-06
公開日2008-10-28
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
3NX8
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BU of 3nx8 by Molmil
human cAMP dependent protein kinase in complex with phenol
分子名称: PHENOL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Koester, H, Heine, A, Klebe, G.
登録日2010-07-13
公開日2011-07-13
最終更新日2012-02-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012

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件を2024-08-07に公開中

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