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5GVL
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BU of 5gvl by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS182
分子名称: (4~{S})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
登録日2016-09-06
公開日2017-07-12
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
5GVM
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BU of 5gvm by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS557
分子名称: 2-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]ethanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
登録日2016-09-06
公開日2017-07-12
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
5GVK
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BU of 5gvk by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS256
分子名称: 5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
登録日2016-09-06
公開日2017-07-12
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
5I02
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BU of 5i02 by Molmil
tRNA guanine transglycosylase (TGT) in co-crystallized 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: 1,2-ETHANEDIOL, 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, ...
著者Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G.
登録日2016-02-03
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
5I03
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BU of 5i03 by Molmil
tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 1,2-ETHANEDIOL, 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-02-03
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
5I07
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BU of 5i07 by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 1,2-ETHANEDIOL, 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ...
著者Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G.
登録日2016-02-03
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
5I06
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BU of 5i06 by Molmil
tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 1,2-ETHANEDIOL, 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-02-03
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
5I09
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BU of 5i09 by Molmil
tRNA guanine transglycosylase (TGT) in soaked complex with Furanoside-Based lin-Benzoguanine 3
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-02-03
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
5I00
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BU of 5i00 by Molmil
tRNA guanine transglycosylase (TGT) in co-crystallized complex with 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 1,2-ETHANEDIOL, 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-02-03
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
5GVP
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BU of 5gvp by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS654
分子名称: 3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
登録日2016-09-06
公開日2017-07-12
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
5J9M
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BU of 5j9m by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 2-(methylamino)-1H-benzo[d]imidazole-5-carboxamide
分子名称: 1,2-ETHANEDIOL, 2-(methylamino)-1H-benzimidazole-5-carboxamide, CHLORIDE ION, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-04-10
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.33 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
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
5MQY
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BU of 5mqy by Molmil
CATHEPSIN L IN COMPLEX WITH 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile
分子名称: 1,2-ETHANEDIOL, 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile, Cathepsin L1
著者Kuglstatter, A, Stihle, M, Benz, J.
登録日2016-12-21
公開日2017-03-22
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors.
J. Med. Chem., 60, 2017
6EZP
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BU of 6ezp by Molmil
CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide
分子名称: (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1, GLYCEROL
著者Banner, D.W, Benz, J, Kuglstatter, A.
登録日2017-11-16
公開日2018-04-11
最終更新日2018-05-09
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
6EXO
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BU of 6exo by Molmil
Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor
分子名称: (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease
著者Dietzel, U, Kisker, C.
登録日2017-11-08
公開日2018-04-11
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
6EX8
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BU of 6ex8 by Molmil
Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor
分子名称: (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease
著者Dietzel, U, Kisker, C.
登録日2017-11-07
公開日2018-04-11
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
6EXQ
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BU of 6exq by Molmil
Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor
分子名称: (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease
著者Dietzel, U, Kisker, C.
登録日2017-11-08
公開日2018-04-11
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
6F06
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BU of 6f06 by Molmil
CATHEPSIN L IN COMPLEX WITH (3S,14E)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
分子名称: (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, CHLORIDE ION, Cathepsin L1, ...
著者Kuglstatter, A, Stihle, M.
登録日2017-11-17
公開日2018-04-11
最終更新日2018-05-09
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
6EZX
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BU of 6ezx by Molmil
CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
分子名称: (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1
著者Banner, D.W, Benz, J, Kuglstatter, A.
登録日2017-11-16
公開日2018-04-11
最終更新日2018-05-09
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
5MAE
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BU of 5mae by Molmil
CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-car boxylic acid (1-cyano-cyclopropyl)-amide
分子名称: 1,2-ETHANEDIOL, Cathepsin L1, [4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide
著者Kuglstatter, A, Stihle, M, Benz, J.
登録日2016-11-03
公開日2017-01-11
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: AmideHeteroarene pi-Stacking Interactions and Chalcogen Bonding in the S3 Pocket.
ChemMedChem, 12, 2017
2V3O
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BU of 2v3o by Molmil
Thrombin with 3-cycle with F
分子名称: (2R)-[(4-CARBAMIMIDOYLPHENYL)AMINO]{3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYL-2-FLUOROPHENYL}ETHANOIC ACID, CALCIUM ION, HIRUDIN IIA, ...
著者Banner, D.W, Wessel, H.P.
登録日2007-06-19
公開日2008-06-24
最終更新日2013-10-23
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Fluorine in Pharmaceuticals: Looking Beyond Intuition.
Science, 317, 2007
2V3H
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BU of 2v3h by Molmil
Thrombin with 3-cycle no F
分子名称: (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYLPHENYL}ACETIC ACID, CALCIUM ION, HIRUDIN IIA, ...
著者Banner, D.W, Obst, U.
登録日2007-06-18
公開日2008-06-24
最終更新日2013-10-23
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Fluorine in Pharmaceuticals: Looking Beyond Intuition.
Science, 317, 2007
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
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
4Q8T
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BU of 4q8t by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-[(2-phenylethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-28
公開日2015-05-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published

221371

件を2024-06-19に公開中

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