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PDB: 1641 件
6ERU
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BU of 6eru by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compound RKp120
分子名称: UPF0418 protein FAM164A, cAMP-dependent protein kinase catalytic subunit alpha
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-10-19
公開日2018-10-31
最終更新日2020-07-01
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
6EGW
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BU of 6egw by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp017 and RKp117
分子名称: [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, alpha-D-ribofuranose, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-09-12
公開日2018-10-10
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
5JT6
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BU of 5jt6 by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 2-((2-morpholinoethyl)amino)-1H-benzo[d]imidazole-5-carbohydrazide
分子名称: 2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carbohydrazide, CHLORIDE ION, GLYCEROL, ...
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 (1.54 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
6EM2
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BU of 6em2 by Molmil
Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with Fasudil
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-10-01
公開日2018-10-10
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
6EMA
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BU of 6ema by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and ATP
分子名称: ADENOSINE-5'-TRIPHOSPHATE, beta-D-ribopyranose, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-10-01
公開日2018-10-10
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
6ERT
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BU of 6ert by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp193 and RKp117
分子名称: [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-10-19
公開日2018-10-31
最終更新日2019-10-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
6ERV
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BU of 6erv by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-10-19
公開日2018-10-31
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
3EOU
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BU of 3eou by Molmil
tRNA-guanine transglycosylase in complex with 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Ritschel, T, Heine, A, Klebe, G.
登録日2008-09-29
公開日2009-09-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
3EOS
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BU of 3eos by Molmil
tRNA-guanine transglycosylase in complex with 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Ritschel, T, Heine, A, Klebe, G.
登録日2008-09-29
公開日2009-09-15
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
5JZY
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BU of 5jzy by Molmil
Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide, DIMETHYL SULFOXIDE, ...
著者Sandner, A, Heine, A, Klebe, G.
登録日2016-05-17
公開日2017-06-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
6YIQ
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BU of 6yiq by Molmil
tRNA-Guanine Transglycosylase (TGT) in co-crystallized complex (P2) with 6-amino-2-(methylamino)-4-phenethyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-(methylamino)-4-phenethyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Nguyen, A, Heine, A, Klebe, G.
登録日2020-04-01
公開日2020-04-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Co-crystallization, 19F NMR and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts
To Be Published
4Q4R
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BU of 4q4r by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 2-{[2-(Morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 2-{[2-(4-Morpholinyl)ethyl]amino}-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-15
公開日2014-07-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.448 Å)
主引用文献Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
6F14
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BU of 6f14 by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24)
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G.
登録日2017-11-21
公開日2018-12-12
実験手法X-RAY DIFFRACTION (1.867 Å)
主引用文献Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
4Q4Q
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BU of 4q4q by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 2-[(Thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-15
公開日2014-07-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
4Q4O
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BU of 4q4o by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-{[2-(piperidin-1-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-15
公開日2014-07-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
4Q8P
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BU of 4q8p by Molmil
tRNA-Guanine Transglycosylase (TGT) Mutant V262D in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
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 (1.45 Å)
主引用文献Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents
To be Published
4Q8O
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BU of 4q8o by Molmil
tRNA-Guanine Transglycosylase (TGT) Mutant V262T in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
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 (1.887 Å)
主引用文献Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents
To be Published
5LL8
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BU of 5ll8 by Molmil
Human Carbonic Anhydrase II in complex with aliphatic Benzenesulfonamide inhibitor.
分子名称: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-butylbenzenesulfonamide, Carbonic anhydrase 2, ...
著者Gloeckner, S, Heine, A, Klebe, G.
登録日2016-07-27
公開日2017-08-16
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.03 Å)
主引用文献Crystallographic, kinetic and thermodynamic characterization of aliphatic Benzenesulfonamides as Ligands of human Carbonic Anhydrase II
To Be Published
5LPD
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BU of 5lpd by Molmil
Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(2-(aminomethyl)-5-chlorobenzyl) pyrrolidine-2-carboxamide
分子名称: (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
著者Sandner, A, Heine, A, Klebe, G.
登録日2016-08-12
公開日2017-07-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
5LCE
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BU of 5lce by Molmil
Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide
分子名称: (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Sandner, A, Heine, A, Klebe, G.
登録日2016-06-21
公開日2017-07-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
5LWS
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BU of 5lws by Molmil
Endothiapepsin in complex with fragment 177 and a derivative thereof
分子名称: 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, 4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine, ACETATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-09-19
公開日2017-08-09
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.03 Å)
主引用文献A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
5LWR
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BU of 5lwr by Molmil
Endothiapepsin in complex with a derivative of fragment 177
分子名称: 1,2-ETHANEDIOL, 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, ACETATE ION, ...
著者Ehrmann, F.R, Schiebel, J, Heine, A, Klebe, G.
登録日2016-09-19
公開日2017-08-09
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.249 Å)
主引用文献A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
4PUJ
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BU of 4puj by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-03-13
公開日2014-07-16
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
4Q4S
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BU of 4q4s by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-[(thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-15
公開日2014-07-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.249 Å)
主引用文献Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
4Q4P
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BU of 4q4p by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 2-{[2-(PIPERIDIN-1-YL)ETHYL]AMINO}-3,5-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
分子名称: 2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-15
公開日2014-07-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.539 Å)
主引用文献Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014

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