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PDB: 1641 件
3FV4
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BU of 3fv4 by Molmil
Thermolysin inhibition
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Englert, L, Biela, A, Heine, A, Klebe, G.
登録日2009-01-15
公開日2010-02-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.56 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
3FVP
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BU of 3fvp by Molmil
Thermolysin inhibition
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Englert, L, Biela, A, Heine, A, Klebe, G.
登録日2009-01-16
公開日2010-02-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献Thermolysin inhibition
To be Published
2PWU
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BU of 2pwu by Molmil
tRNA guanine transglycosylase in complex with guanine
分子名称: GLYCEROL, GUANINE, Queuine tRNA-ribosyltransferase, ...
著者Tidten, N, Heine, A, Reuter, K, Klebe, G.
登録日2007-05-13
公開日2007-10-30
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.77 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
3FXS
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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
3EIM
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BU of 3eim by Molmil
Metal exchange in Thermolysin
分子名称: CALCIUM ION, COPPER (I) ION, GLYCEROL, ...
著者Englert, L, Heine, A, Klebe, G.
登録日2008-09-16
公開日2009-10-06
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Metal exchange in Thermolysin
To be Published
2PWV
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BU of 2pwv by Molmil
tRNA guanine transglycosylase E235Q mutant in complex with preQ0
分子名称: 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Tidten, N, Stengl, B, Heine, A, Reuter, K, Klebe, G.
登録日2007-05-13
公開日2007-10-30
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.7 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
3DT0
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BU of 3dt0 by Molmil
Understanding Thrombin Inhibition
分子名称: Hirudin variant-1, N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-07-14
公開日2009-06-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Understanding Thrombin Inhibition
To be Published
2QII
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BU of 2qii by Molmil
Crystal Structure Of tRNA-Guanine Transglycosylase (TGT) From Zymomonas mobilis Complexed With Archaeosine Precursor, Preq0
分子名称: 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Tidten, N, Brenk, R, Heine, A, Reuter, K, Klebe, G.
登録日2007-07-04
公開日2007-07-17
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.7 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
4Y3G
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BU of 4y3g by Molmil
Endothiapepsin in complex with fragment 285
分子名称: Endothiapepsin, GLYCEROL, N-[3-(aminomethyl)phenyl]acetamide
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y4E
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BU of 4y4e by Molmil
Endothiapepsin in complex with fragment 131
分子名称: ACETATE ION, Endothiapepsin, GLYCEROL, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2016-12-28
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3N
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BU of 4y3n by Molmil
Endothiapepsin in complex with fragment 273
分子名称: 2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, 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 (1.34 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
2Z1X
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BU of 2z1x by Molmil
tRNA guanine transglycosylase E235Q mutant in complex with preQ1
分子名称: 7-DEAZA-7-AMINOMETHYL-GUANINE, 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
4Q8N
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BU of 4q8n by Molmil
tRNA-Guanine Transglycosylase (TGT) Mutant V262C Apo Structure
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-28
公開日2015-05-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.449 Å)
主引用文献Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents
To be Published
4QBX
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BU of 4qbx by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid) at 0.98 A
分子名称: Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-05-09
公開日2015-07-22
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
4Q7B
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BU of 4q7b by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure ([2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid) at 1.19 A
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-04-24
公開日2015-06-10
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
4Y3S
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BU of 4y3s by Molmil
Endothiapepsin in complex with fragment 266
分子名称: 6-(dimethylamino)pyridine-3-carboxylic acid, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, 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 (1.1 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y47
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BU of 4y47 by Molmil
Endothiapepsin in complex with fragment 162
分子名称: 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, Krug, M, Uehlein, M, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y44
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BU of 4y44 by Molmil
Endothiapepsin in complex with fragment 164
分子名称: 4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, 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 (1.24 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4QR6
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BU of 4qr6 by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure (2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-5-fluoro-phenoxy]acetic acid) at 1.05 A
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-06-30
公開日2015-08-12
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
4PRR
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BU of 4prr by Molmil
Human Aldose Reductase complexed with Schl7815 ((3-[3-(5-NITROFURAN-2-YL)PHENYL]PROPANOIC ACID)at 1.01 A
分子名称: 3-[3-(5-nitrofuran-2-yl)phenyl]propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-06
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.01 Å)
主引用文献Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase
To be Published
4PRT
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BU of 4prt by Molmil
Human Aldose Reductase complexed with Schl12221 ({2-[5-(3-NITROPHENYL)FURAN-2-YL]PHENYL}ACETIC ACID) at 0.96 A
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-06
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (0.96 Å)
主引用文献Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase
To be Published
4PR4
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BU of 4pr4 by Molmil
Human Aldose Reductase complexed with Schl7802 at 1.06 A
分子名称: 3-(3'-nitrobiphenyl-3-yl)propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-05
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase
To be Published
4PUW
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BU of 4puw by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure (2-[5-fluoro-2-(prop-2-ynylcarbamoyl)phenoxy]acetic acid) at 1.12 A
分子名称: Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-14
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
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
4PUU
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BU of 4puu by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure (2-(2-carbamoyl-5-fluoro-phenoxy)acetic acid) at 1.14 A
分子名称: (2-carbamoyl-5-fluorophenoxy)acetic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-14
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Human Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published

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件を2024-06-12に公開中

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