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PDB: 1653 件
1Z9Y
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BU of 1z9y by Molmil
carbonic anhydrase II in complex with furosemide as sulfonamide inhibitor
分子名称: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZOIC ACID, Carbonic anhydrase II, ...
著者Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T.
登録日2005-04-05
公開日2006-05-23
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献carbonic anhydrase II in complex with furosemide as sulfonamide inhibitor
To be Published
1Z8A
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BU of 1z8a by Molmil
Human Aldose Reductase complexed with novel Sulfonyl-pyridazinone Inhibitor
分子名称: 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase
著者Steuber, H, Zentgraf, M, Podjarny, A, Heine, A, Klebe, G.
登録日2005-03-30
公開日2006-03-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (0.95 Å)
主引用文献High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring group.
J.Mol.Biol., 356, 2006
1ZGF
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BU of 1zgf by Molmil
carbonic anhydrase II in complex with trichloromethiazide as sulfonamide inhibitor
分子名称: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE, Carbonic anhydrase II, ...
著者Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T.
登録日2005-04-21
公開日2006-05-23
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献carbonic anhydrase II in complex with trichloromethiazide as sulfonamide inhibitor
To be Published
1ZGE
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BU of 1zge by Molmil
carbonic anhydrase II in complex with p-Sulfonamido-o,o'-dichloroaniline as sulfonamide inhibitor
分子名称: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-AMINO-3,5-DICHLOROBENZENESULFONAMIDE, Carbonic anhydrase II, ...
著者Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T.
登録日2005-04-21
公開日2006-05-23
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献carbonic anhydrase II in complex with p-Sulfonamido-o,o'-dichloroaniline as sulfonamide inhibitor
To be Published
2Z1W
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BU of 2z1w by Molmil
tRNA guanine transglycosylase TGT E235Q mutant in complex with BDI (2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE)
分子名称: 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K.
登録日2007-05-16
公開日2007-11-06
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies
J.Mol.Biol., 374, 2007
1Y3W
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BU of 1y3w by Molmil
TRYPSIN INHIBITOR COMPLEX
分子名称: (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, CALCIUM ION, Trypsinogen, ...
著者Fokkens, J, Klebe, G.
登録日2004-11-26
公開日2005-12-06
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates.
Angew.Chem.Int.Ed.Engl., 45, 2006
2PWC
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BU of 2pwc by Molmil
HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor
分子名称: CHLORIDE ION, GLYCEROL, Gag-Pol polyprotein (Pr160Gag-Pol), ...
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-05-11
公開日2008-04-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
4Q4M
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BU of 4q4m by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-4-phenyl-1,2-dihydro-1,3,5-triazin-2-one
分子名称: 6-amino-4-phenyl-1,3,5-triazin-2(1H)-one, DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-15
公開日2015-06-10
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.621 Å)
主引用文献5-Azacytosines as a Novel Scaffold to Inhibit Z. mobilis TGT with Expected Improved Bioavailability and Synthetic Accessibility
To be Published
2Q38
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BU of 2q38 by Molmil
Carbonic Anhydrase II in complex with Saccharin at 1.95 Angstrom
分子名称: 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, BENZOIC ACID, Carbonic anhydrase 2, ...
著者Schulze Wischeler, J, Heine, A, Klebe, G.
登録日2007-05-30
公開日2007-10-02
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste.
Angew.Chem.Int.Ed.Engl., 46, 2007
2PQZ
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BU of 2pqz by Molmil
HIV-1 Protease in complex with a pyrrolidine-based inhibitor
分子名称: CHLORIDE ION, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESULFONAMIDE), Protease
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-05-03
公開日2008-04-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
2PWR
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BU of 2pwr by Molmil
HIV-1 protease in complex with a carbamoyl decorated pyrrolidine-based inhibitor
分子名称: 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, GLYCEROL, ...
著者Boettcher, B, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-05-12
公開日2008-04-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
3LJO
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BU of 3ljo by Molmil
Bovine trypsin in complex with UB-THR 11
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)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 (1.5 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
3LQG
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BU of 3lqg by Molmil
Human aldose reductase mutant T113A 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2010-02-09
公開日2010-12-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.35 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
4NKC
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BU of 4nkc by Molmil
Human Aldose Reductase complexed with Schl7764 at 1.12 A
分子名称: (2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2013-11-12
公開日2015-03-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Keys to open the specificity pocket: Biaryl Inhibitors of the human aldose reductase
To be Published
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
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
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
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
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
5JT7
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BU of 5jt7 by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 1-(2-((2-morpholinoethyl)amino)-1H-benzo[d]imidazol-6-yl)guanidine
分子名称: GLYCEROL, N-(2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazol-5-yl)guanidine, Queuine tRNA-ribosyltransferase, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-05-09
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Benzimidazole-based Inhibitors as a Novel Scaffold to Inhibit Z.mobilis TGT and Study Protein Flexibility and the Contributions of Active Site Residues to Binding Affinity of lin-Benzopurines.
To be Published
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

225946

件を2024-10-09に公開中

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