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3UWJ
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BU of 3uwj by Molmil
Human Thrombin In Complex With MI353
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-12-02
公開日2012-12-12
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
5HCO
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BU of 5hco by Molmil
Endothiapepsin in complex with hydrazide
分子名称: 4-(dimethylamino)benzohydrazide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2016-01-04
公開日2017-01-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
7NRG
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BU of 7nrg by Molmil
Crystal structure of a shortened IpgC variant in complex with (1R)-2-amino-1-(4-fluorophenyl)ethanol
分子名称: (1R)-2-amino-1-(4-fluorophenyl)ethanol, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2021-03-03
公開日2022-03-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with (1R)-2-amino-1-(4-fluorophenyl)ethanol
To Be Published
7O04
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BU of 7o04 by Molmil
Crystal structure of a shortened IpgC variant in complex with [(2-chloro-5-nitrophenyl)methyl](methyl)amine
分子名称: 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2021-03-25
公開日2022-04-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with [(2-chloro-5-nitrophenyl)methyl](methyl)amine
To be published
7O6S
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BU of 7o6s by Molmil
Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine
分子名称: CHLORIDE ION, Chaperone protein IpgC, DI(HYDROXYETHYL)ETHER, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2021-04-12
公開日2022-04-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine
To be published
7P42
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BU of 7p42 by Molmil
Crystal structure of IpgC in complex with a follow-up compound based on J2
分子名称: 2-(4,6-dimethylpyrimidin-2-yl)-3H-isoindol-1-imine, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2021-07-09
公開日2022-07-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal structure of IpgC in complex with a follow-up compound based on J2
To be published
7OWV
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BU of 7owv by Molmil
Crystal structure of IpgC in complex with a follow-up compound based on J20
分子名称: 3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2021-06-19
公開日2022-07-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Crystal structure of IpgC in complex with a follow-up compound based on J20
To be published
7PE0
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BU of 7pe0 by Molmil
Crystal structure of IpgC in complex with J52
分子名称: 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2021-08-09
公開日2022-08-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal structure of IpgC in complex with J52
To be published
7PEF
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BU of 7pef by Molmil
Crystal structure of IpgC in complex with DMSO
分子名称: CHLORIDE ION, Chaperone protein IpgC, DIMETHYL SULFOXIDE, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2021-08-10
公開日2022-08-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Crystal structure of IpgC in complex with DMSO
To be published
4DXX
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BU of 4dxx by Molmil
TGT K52M mutant crystallized at pH 8.5
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Jakobi, S, Ritschel, T, Heine, A, Klebe, G.
登録日2012-02-28
公開日2013-03-27
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Hot-spot analysis to dissect the functional protein-protein interface of a tRNA-modifying enzyme.
Proteins, 82, 2014
4D91
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BU of 4d91 by Molmil
Thermolysin In Complex With DMSO And Acetate
分子名称: ACETATE ION, CALCIUM ION, DIMETHYL SULFOXIDE, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2012-01-11
公開日2013-01-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Thermolysin Inhibition
To be Published
4D9W
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BU of 4d9w by Molmil
Thermolysin In Complex With UBTLN32
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2012-01-12
公開日2013-01-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.381 Å)
主引用文献Thermolysin Inhibition
To be Published
4DY1
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BU of 4dy1 by Molmil
tRNA-guanine transglycosylase F92C C158S C281S mutant
分子名称: CHLORIDE ION, Queuine tRNA-ribosyltransferase, ZINC ION
著者Jakobi, S, Heine, A, Klebe, G.
登録日2012-02-28
公開日2013-03-27
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.045 Å)
主引用文献What Glues a Homodimer Together: Systematic Analysis of the Stabilizing Effect of an Aromatic Hot Spot in the Protein-Protein Interface of the tRNA-Modifying Enzyme Tgt.
Acs Chem.Biol., 10, 2015
4E2V
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BU of 4e2v by Molmil
tRNA-guanine transglycosylase Y106F, C158V mutant in complex with preQ1
分子名称: 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Schmidt, I, Reuter, K, Klebe, G, Heine, A, Tidten, N.
登録日2012-03-09
公開日2013-03-27
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
4E7R
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BU of 4e7r by Molmil
Thrombin in complex with 3-amidinophenylalanine inhibitor
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide, GLYCEROL, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2012-03-19
公開日2012-06-20
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献New 3-amidinophenylalanine-derived inhibitors of matriptase
MEDCHEMCOMM, 3, 2012
5ICM
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BU of 5icm by Molmil
17beta-hydroxysteroid dehydrogenase type 14 in complex with a non-steroidal inhibitor
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ...
著者Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
登録日2016-02-23
公開日2016-07-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
J.Med.Chem., 59, 2016
5HS6
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BU of 5hs6 by Molmil
Human 17beta-hydroxysteroid dehydrogenase type 14 in complex with Estrone
分子名称: (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
登録日2016-01-25
公開日2016-07-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
J.Med.Chem., 59, 2016
5ICS
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BU of 5ics by Molmil
Crystal structure of 17beta-hydroxysteroid dehydrogenase type 14 apoenzyme.
分子名称: 17-beta-hydroxysteroid dehydrogenase 14
著者Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
登録日2016-02-23
公開日2016-07-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
J.Med.Chem., 59, 2016
1ENU
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BU of 1enu by Molmil
A new target for shigellosis: Rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase
分子名称: 4-AMINOPHTHALHYDRAZIDE, TRNA-GUANINE TRANSGLYCOSYLASE, ZINC ION
著者Gradler, U, Gerber, H.D, Goodenough-Lashua, D.M, Garcia, G.A, Ficner, R, Reuter, K, Stubbs, M.T, Klebe, G.
登録日2000-03-21
公開日2000-04-19
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献A new target for shigellosis: rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase.
J.Mol.Biol., 306, 2001
1EFZ
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BU of 1efz by Molmil
MUTAGENESIS AND CRYSTALLOGRAPHIC STUDIES OF ZYMOMONAS MOBILIS TRNA-GUANINE TRANSGLYCOSYLASE TO ELUCIDATE THE ROLE OF SERINE 103 FOR ENZYMATIC ACTIVITY
分子名称: 7-DEAZA-7-AMINOMETHYL-GUANINE, TRNA-GUANINE TRANSGLYCOSYLASE, ZINC ION
著者Gradler, U, Ficner, R, Garcia, G.A, Stubbs, M.T, Klebe, G, Reuter, K.
登録日2000-02-11
公開日2000-03-01
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Mutagenesis and crystallographic studies of Zymomonas mobilis tRNA-guanine transglycosylase to elucidate the role of serine 103 for enzymatic activity.
FEBS Lett., 454, 1999
5DPZ
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BU of 5dpz by Molmil
Endothiapepsin in complex with fragment 31
分子名称: 2-methylaniline, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G.
登録日2015-09-14
公開日2016-09-28
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.328 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
5DR7
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BU of 5dr7 by Molmil
Endothiapepsin in complex with fragment 311
分子名称: (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one, ACETATE ION, Endothiapepsin, ...
著者Heine, A, Schiebel, J, Klebe, G.
登録日2015-09-15
公開日2016-09-28
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.234 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
5DR3
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BU of 5dr3 by Molmil
Endothiapepsin in complex with fragment 333
分子名称: 1,2-ETHANEDIOL, 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, ACETATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-09-15
公開日2016-09-28
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
5DQ5
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BU of 5dq5 by Molmil
Endothiapepsin in complex with fragment 209
分子名称: 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine, ACETATE ION, Endothiapepsin, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2015-09-14
公開日2016-09-28
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 Screening of an Entire Library
to be published
5DR4
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BU of 5dr4 by Molmil
Endothiapepsin in complex with fragment 231
分子名称: 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-09-15
公開日2016-09-28
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published

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