Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
PDB: 1652 件
2IKJ
DownloadVisualize
BU of 2ikj by Molmil
Human aldose reductase complexed with nitro-substituted IDD-type inhibitor
分子名称: (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Steuber, H, Koch, C, Heine, A, Klebe, G.
登録日2006-10-02
公開日2007-05-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
4YCY
DownloadVisualize
BU of 4ycy by Molmil
Endothiapepsin in complex with fragment 218
分子名称: 2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ...
著者Stieler, M, Heine, A, Klebe, G.
登録日2015-02-20
公開日2016-03-02
実験手法X-RAY DIFFRACTION (1.699 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y43
DownloadVisualize
BU of 4y43 by Molmil
Endothiapepsin in complex with fragment 42
分子名称: (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine, 1,2-ETHANEDIOL, Endothiapepsin, ...
著者Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y5G
DownloadVisualize
BU of 4y5g by Molmil
Endothiapepsin in complex with fragment 272
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Wang, X, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Crystallographic Fragment Sreening of an Entire Library
to be published
2FZ9
DownloadVisualize
BU of 2fz9 by Molmil
Human Aldose Reductase complexed with inhibitor zopolrestat after six days soaking.
分子名称: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase
著者Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G.
登録日2006-02-09
公開日2006-10-03
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献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
4Y3P
DownloadVisualize
BU of 4y3p by Molmil
Endothiapepsin in complex with fragment 17
分子名称: 1-(6-methylpyrimidin-4-yl)azepane, Endothiapepsin, GLYCEROL
著者Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y4A
DownloadVisualize
BU of 4y4a by Molmil
Endothiapepsin in complex with fragment 286
分子名称: 5-(aminomethyl)-2-methoxyphenol, ACETATE ION, Endothiapepsin, ...
著者Wang, X, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-03-02
実験手法X-RAY DIFFRACTION (1.278 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
3F68
DownloadVisualize
BU of 3f68 by Molmil
Thrombin Inhibition
分子名称: Hirudin variant-2, N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Prothrombin, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-11-05
公開日2009-10-20
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin.
J.Mol.Biol., 391, 2009
4ICC
DownloadVisualize
BU of 4icc by Molmil
Crystal structure of human AKR1B10 complexed with NADP+ and JF0064
分子名称: 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Porte, S, de Lera, A.R, Martin, M.J, de la Fuente, J.A, Klebe, G, Farres, J, Pares, X, Podjarny, A.
登録日2012-12-10
公開日2014-02-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.752 Å)
主引用文献Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design.
Acta Crystallogr.,Sect.D, 70, 2014
3F28
DownloadVisualize
BU of 3f28 by Molmil
Thermolysin inhibition
分子名称: 2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ...
著者Englert, L, Heine, A, Klebe, G.
登録日2008-10-29
公開日2009-11-17
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition.
Chemmedchem, 5, 2010
3FCQ
DownloadVisualize
BU of 3fcq by Molmil
Thermolysin inhibition
分子名称: 2-(acetyloxy)-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ...
著者Steuber, H, Englert, L, Silber, K, Heine, A, Klebe, G.
登録日2008-11-22
公開日2009-12-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition.
Chemmedchem, 5, 2010
4IGS
DownloadVisualize
BU of 4igs by Molmil
Crystal structure of human Aldose Reductase complexed with NADP+ and JF0064
分子名称: 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Porte, S, de Lera, A.R, Martin, M.J, de la Fuente, J.A, Klebe, G, Farres, J, Pares, X, Podjarny, A.
登録日2012-12-18
公開日2014-03-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (0.85 Å)
主引用文献Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design.
Acta Crystallogr.,Sect.D, 70, 2014
3FXS
DownloadVisualize
BU of 3fxs by Molmil
Metal exchange in thermolysin
分子名称: CALCIUM ION, GLYCEROL, RUTHENIUM ION, ...
著者Englert, L, Heine, A, Klebe, G.
登録日2009-01-21
公開日2010-02-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Metal exchange in thermolysin
To be Published
8A4N
DownloadVisualize
BU of 8a4n by Molmil
Structure of Human Aldose Reductase Mutant L300G with a Citrate Molecule Bound in the Anion Binding Pocket
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Hubert, L.-S, Heine, A, Klebe, G.
登録日2022-06-13
公開日2023-07-05
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (0.93 Å)
主引用文献Structure of Human Aldose Reductase Mutant L300G with a Citrate Molecule Bound in the Anion Binding Pocket
To Be Published
3FLF
DownloadVisualize
BU of 3flf by Molmil
Thermolysin inhibition
分子名称: CALCIUM ION, GLYCEROL, N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine, ...
著者Englert, L, Biela, A, Heine, A, Klebe, G.
登録日2008-12-18
公開日2010-01-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin.
Biochim.Biophys.Acta, 1800, 2010
3FXP
DownloadVisualize
BU of 3fxp by Molmil
Thermolysin inhibition
分子名称: CALCIUM ION, D-glucose, N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine, ...
著者Englert, L, Heine, A, Klebe, G.
登録日2009-01-21
公開日2010-02-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Thermolysin in complex with triazolic inhibitor
To be Published
8AQG
DownloadVisualize
BU of 8aqg by Molmil
Structure of Human Aldose Reductase Mutant A299G/L300G with a Citrate Molecule Bound in the Anion Binding Pocket
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Hubert, L.-S, Heine, A, Klebe, G.
登録日2022-08-12
公開日2023-08-23
実験手法X-RAY DIFFRACTION (0.95 Å)
主引用文献Structure of Human Aldose Reductase Mutant A299/L300G with a Citrate Molecule Bound in the Anion Binding Pocket
To Be Published
8AUU
DownloadVisualize
BU of 8auu by Molmil
Human Aldose Reductase Mutant A299G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Hubert, L.-S, Heine, A, Klebe, G.
登録日2022-08-25
公開日2023-09-06
実験手法X-RAY DIFFRACTION (0.95 Å)
主引用文献Human Aldose Reductase Mutant A299G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
8AQP
DownloadVisualize
BU of 8aqp by Molmil
Structure of Human Aldose Reductase Mutant A299G/L300A with a Citrate Molecule Bound in the Anion Binding Pocket
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, DI(HYDROXYETHYL)ETHER, ...
著者Hubert, L.-S, Heine, A, Klebe, G.
登録日2022-08-13
公開日2023-08-23
実験手法X-RAY DIFFRACTION (0.96 Å)
主引用文献Structure of Human Aldose Reductase Mutant A299G/L300A with a Citrate Molecule Bound in the Anion Binding Pocket
To Be Published
8AE9
DownloadVisualize
BU of 8ae9 by Molmil
Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357)
分子名称: 5-(5-(3-hydroxyphenyl)thiophen-2-yl)pentanoic acid, Aldose reductase, DIMETHYL SULFOXIDE, ...
著者Hubert, L.-S, Heine, A, Klebe, G, Reul, S.
登録日2022-07-12
公開日2023-08-16
実験手法X-RAY DIFFRACTION (0.95 Å)
主引用文献Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357)
To Be Published
1P0D
DownloadVisualize
BU of 1p0d by Molmil
CRYSTAL STRUCTURE OF ZYMOMONAS MOBILIS tRNA-GUANINE TRANSGLYCOSYLASE (TGT) CRYSTALLISED AT PH 5.5
分子名称: Queuine tRNA-ribosyltransferase, ZINC ION
著者Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G.
登録日2003-04-10
公開日2003-09-30
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase and their implications for substrate selectivity, reaction mechanism and structure-based drug design
Chembiochem, 4, 2003
8B2U
DownloadVisualize
BU of 8b2u by Molmil
Crystal structure of SUDV VP40 in complex with salicylic acid
分子名称: 2-HYDROXYBENZOIC ACID, Matrix protein VP40
著者Werner, A.-D, Krapoth, N, Norris, M.J, Heine, A, Klebe, G, Ollmann Saphire, E, Becker, S.
登録日2022-09-14
公開日2023-09-27
最終更新日2024-07-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Development of a Crystallographic Screening to Identify Sudan Virus VP40 Ligands
Acs Omega, 2024
8B1S
DownloadVisualize
BU of 8b1s by Molmil
co-crystal of SUDV VP40 with salicylic acid
分子名称: 2-HYDROXYBENZOIC ACID, Matrix protein VP40
著者Werner, A.-D, Krapoth, N, Norris, M.J, Heine, A, Klebe, G, Ollmann Saphire, E, Becker, S.
登録日2022-09-12
公開日2023-09-27
最終更新日2024-07-31
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Development of a Crystallographic Screening to Identify Sudan Virus VP40 Ligands
Acs Omega, 2024
8B3N
DownloadVisualize
BU of 8b3n by Molmil
Human Aldose Reductase Mutant A299G/L300G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
分子名称: 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ...
著者Hubert, L.-S, Heine, A, Klebe, G.
登録日2022-09-16
公開日2023-09-27
実験手法X-RAY DIFFRACTION (1.03 Å)
主引用文献Human Aldose Reductase Mutant A299G/L300G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
8B34
DownloadVisualize
BU of 8b34 by Molmil
Structure of Human Aldose Reductase Mutant A299G with a Citrate Molecule Bound in the Anion Binding Pocket
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Hubert, L.-S, Heine, A, Klebe, G.
登録日2022-09-15
公開日2023-09-27
実験手法X-RAY DIFFRACTION (0.97 Å)
主引用文献Structure of Human Aldose Reductase Mutant A299G with a Citrate Molecule Bound in the Anion Binding Pocket
To Be Published

223532

件を2024-08-07に公開中

PDB statisticsPDBj update infoContact PDBjnumon