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PDB: 1652 件
1R5Y
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BU of 1r5y by Molmil
Crystal Structure of TGT in complex with 2,6-Diamino-3H-Quinazolin-4-one Crystallized at PH 5.5
分子名称: 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION
著者Brenk, R, Meyer, E, Reuter, K, Garcia, G.A, Stubbs, M.T, Klebe, G.
登録日2003-10-13
公開日2004-04-13
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening.
J.Mol.Biol., 338, 2004
4IPP
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BU of 4ipp by Molmil
tRNA-guanine-transglycosylase (TGT) mutant V262D APO-Structure
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
著者Neeb, M, Heine, A, Klebe, G.
登録日2013-01-10
公開日2014-01-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Investigating the advantage of ligands with residual mobility in binding mutated TGT
To be Published
4KUP
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BU of 4kup by Molmil
Endothiapepsin in complex with 20mM acylhydrazone inhibitor
分子名称: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2013-05-22
公開日2014-04-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.311 Å)
主引用文献Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
3DN5
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BU of 3dn5 by Molmil
Aldose Reductase in complex with novel biarylic inhibitor
分子名称: 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Steuber, H, Klebe, G.
登録日2008-07-01
公開日2009-04-07
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Structure-Based Optimization of Aldose Reductase Inhibitors Originating from Virtual Screening
Chemmedchem, 4, 2009
4L56
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BU of 4l56 by Molmil
tRNA guanine transglycosylase H333D mutant apo structure
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
著者Nguyen, T.X.P, Heine, A, Klebe, G.
登録日2013-06-10
公開日2014-12-24
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.7 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
4KTY
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BU of 4kty by Molmil
Fibrin-stabilizing factor with a bound ligand
分子名称: CALCIUM ION, Coagulation factor XIII A chain, GLYCEROL, ...
著者Stieler, M, Heine, A, Klebe, G.
登録日2013-05-21
公開日2013-12-04
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Structure of Active Coagulation Factor XIII Triggered by Calcium Binding: Basis for the Design of Next-Generation Anticoagulants.
Angew.Chem.Int.Ed.Engl., 52, 2013
4LBT
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BU of 4lbt by Molmil
Endothiapepsin in complex with 100mM acylhydrazone inhibitor
分子名称: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Radeva, N, Heine, A, Winquist, J, Klebe, G.
登録日2013-06-21
公開日2014-04-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.251 Å)
主引用文献Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
4LHH
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BU of 4lhh by Molmil
Endothiapepsin in complex with 2mM acylhydrazone inhibitor
分子名称: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2013-07-01
公開日2014-04-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
1Y5W
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BU of 1y5w by Molmil
tRNA-guanine Transglycosylase (TGT) in complex with 6-Amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G.
登録日2004-12-03
公開日2005-12-13
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
1Y5V
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BU of 1y5v by Molmil
tRNA-Guanine Transglycosylase (TGT) in complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G.
登録日2004-12-03
公開日2005-12-13
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
3FGD
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BU of 3fgd by Molmil
Drugscore FP: Thermoylsin in complex with fragment.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Englert, L, Heine, A, Klebe, G.
登録日2008-12-05
公開日2009-12-15
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Drugscore FP: Profiling Protein-Ligand Interactions using Fingerprint Simplicity paired with Knowledge-Based Potential Fields
To be Published
5OTG
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BU of 5otg by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp190
分子名称: [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-08-21
公開日2018-09-05
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp190
To be published
4Y53
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BU of 4y53 by Molmil
Endothiapepsin in complex with fragment 54
分子名称: 1,2-ETHANEDIOL, 3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine, Endothiapepsin, ...
著者Radeva, N, 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 (1.62 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
2HV5
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BU of 2hv5 by Molmil
Human Aldose Reductase complexed with inhibitor zopolrestat after three days soaking (3days_soaked_3)
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Steuber, H, Heine, A, Klebe, G.
登録日2006-07-27
公開日2006-10-03
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.59 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
2HVN
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BU of 2hvn by Molmil
Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation after one day (1day_cocryst)
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Steuber, H, Heine, A, Klebe, G.
登録日2006-07-29
公開日2006-10-03
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.58 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
2HVO
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BU of 2hvo by Molmil
Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation (10days_cocryst)
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Steuber, H, Heine, A, Klebe, G.
登録日2006-07-29
公開日2006-10-03
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.65 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
2FZD
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BU of 2fzd by Molmil
Human aldose reductase complexed with tolrestat at 1.08 A resolution.
分子名称: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, 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 (1.08 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
4Y4U
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BU of 4y4u by Molmil
Endothiapepsin in complex with fragment 14
分子名称: 1-(4-bromo-2-chlorophenyl)-3-methylthiourea, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ...
著者Radeva, N, Uehlein, M, Weiss, M.S, 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 (1.754 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
2IKI
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BU of 2iki by Molmil
Human aldose reductase complexed with halogenated IDD-type inhibitor
分子名称: (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)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 (1.47 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
6EMM
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BU of 6emm by Molmil
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with Salicylic acid
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, 2-HYDROXYBENZOIC ACID, DI(HYDROXYETHYL)ETHER, ...
著者Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
登録日2017-10-02
公開日2018-10-31
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.47 Å)
主引用文献X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
2FZ8
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BU of 2fz8 by Molmil
Human Aldose reductase complexed with inhibitor zopolrestat at 1.48 A(1 day 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 (1.48 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
2IKG
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BU of 2ikg by Molmil
Aldose reductase complexed with nitrophenyl-oxadiazol type inhibitor at 1.43 A
分子名称: 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC 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 (1.43 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
4Y51
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BU of 4y51 by Molmil
Endothiapepsin in complex with fragment 52
分子名称: 1,2-ETHANEDIOL, 2-amino-1-(4-bromophenyl)ethanone, Endothiapepsin, ...
著者Radeva, N, 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 (1.603 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3W
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BU of 4y3w by Molmil
Endothiapepsin in complex with fragment 35
分子名称: (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine, 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 (1.58 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
2IKH
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BU of 2ikh by Molmil
Human aldose reductase complexed with nitrofuryl-oxadiazol inhibitor at 1.55 A
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID
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

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