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7OVS
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BU of 7ovs by Molmil
Heterodimeric murine tRNA-guanine transglycosylase in the presence of Anderson-Evans type (TEW) and Strandberg type polyoxometalate (POM)
分子名称: 6-tungstotellurate(VI), Queuine tRNA-ribosyltransferase accessory subunit 2, Queuine tRNA-ribosyltransferase catalytic subunit 1, ...
著者Sebastiani, M, Heine, A, Reuter, K.
登録日2021-06-15
公開日2022-06-22
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase.
Acs Chem.Biol., 17, 2022
7OWZ
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BU of 7owz by Molmil
Heterodimeric murine tRNA-guanine transglycosylase in complex with queuine and in the presence of Anderson-Evans type (TEW) and Strandberg type polyoxometalate (POM)
分子名称: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, 6-tungstotellurate(VI), Queuine tRNA-ribosyltransferase accessory subunit 2, ...
著者Sebastiani, M, Heine, A, Reuter, K.
登録日2021-06-21
公開日2022-07-13
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase.
Acs Chem.Biol., 17, 2022
7PGX
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BU of 7pgx by Molmil
Structure of dark-adapted AsLOV2 wild type
分子名称: 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ...
著者Gelfert, R, Weyand, M, Moeglich, A.
登録日2021-08-16
公開日2022-05-11
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.001 Å)
主引用文献Signal transduction in light-oxygen-voltage receptors lacking the active-site glutamine.
Nat Commun, 13, 2022
7PGY
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BU of 7pgy by Molmil
Structure of light-adapted AsLOV2 wild type
分子名称: 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ...
著者Gelfert, R, Weyand, M, Moeglich, A.
登録日2021-08-16
公開日2022-05-11
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.09 Å)
主引用文献Signal transduction in light-oxygen-voltage receptors lacking the active-site glutamine.
Nat Commun, 13, 2022
5J27
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BU of 5j27 by Molmil
HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propyl-benzenesulfonamide
分子名称: 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide, Heat shock protein HSP 90-alpha
著者Amaral, M, Matias, P.
登録日2016-03-29
公開日2017-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
7PGZ
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BU of 7pgz by Molmil
Structure of dark-adapted AsLOV2 Q513L
分子名称: 1,2-ETHANEDIOL, FLAVIN MONONUCLEOTIDE, GLYCEROL, ...
著者Gelfert, R, Weyand, M, Moeglich, A.
登録日2021-08-16
公開日2022-05-11
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (0.9 Å)
主引用文献Signal transduction in light-oxygen-voltage receptors lacking the active-site glutamine.
Nat Commun, 13, 2022
7PH0
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BU of 7ph0 by Molmil
Structure of light-adapted AsLOV2 Q513L
分子名称: 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ...
著者Gelfert, R, Weyand, M, Moeglich, A.
登録日2021-08-16
公開日2022-05-11
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (0.979 Å)
主引用文献Signal transduction in light-oxygen-voltage receptors lacking the active-site glutamine.
Nat Commun, 13, 2022
5J2X
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BU of 5j2x by Molmil
Crystal Structure of Hsp90-alpha N-domain in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
分子名称: 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one, Heat shock protein HSP 90-alpha
著者Amaral, M, Matias, P.
登録日2016-03-30
公開日2017-12-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
7ZEA
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BU of 7zea by Molmil
Crystal Structure of truncated aspartate transcarbamoylase from Plasmodium falciparum with bound inhibitor O-benzylhydroxylamine
分子名称: Aspartate carbamoyltransferase, O-benzylhydroxylamine, SODIUM ION, ...
著者Wang, C, Zhang, B.
登録日2022-03-30
公開日2022-08-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.448 Å)
主引用文献Discovery of Small-Molecule Allosteric Inhibitors of Pf ATC as Antimalarials.
J.Am.Chem.Soc., 144, 2022
7ZCZ
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BU of 7zcz by Molmil
Crystal Structure of truncated aspartate transcarbamoylase from Plasmodium falciparum with bound inhibitor 1-(4-chlorophenyl)methanamine
分子名称: 1-(4-CHLOROPHENYL)METHANAMINE, Aspartate carbamoyltransferase, SODIUM ION, ...
著者Wang, C, Zhang, B.
登録日2022-03-29
公開日2022-08-31
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Discovery of Small-Molecule Allosteric Inhibitors of Pf ATC as Antimalarials.
J.Am.Chem.Soc., 144, 2022
7Z3U
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BU of 7z3u by Molmil
Crystal structure of SARS-CoV-2 Main Protease after incubation with Sulfo-Calpeptin
分子名称: 3C-like proteinase nsp5, CHLORIDE ION, Calpetin, ...
著者Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A.
登録日2022-03-02
公開日2023-03-22
最終更新日2024-07-10
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
7Z3T
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BU of 7z3t by Molmil
Crystal structure of apo human Cathepsin L
分子名称: 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ...
著者Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A.
登録日2022-03-02
公開日2023-03-22
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
7Z58
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BU of 7z58 by Molmil
Crystal structure of human Cathepsin L in complex with covalently bound Calpeptin
分子名称: 1,2-ETHANEDIOL, Calpeptin, Cathepsin L, ...
著者Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A.
登録日2022-03-08
公開日2023-03-22
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
2ZJF
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BU of 2zjf by Molmil
Crystal structure of Mycobacterium tuberculosis epoxide hydrolase B complexed with an inhibitor
分子名称: 1,3-DIPHENYLUREA, ACETATE ION, Probable epoxide hydrolase ephB
著者Biswal, B.K, TB Structural Genomics Consortium (TBSGC)
登録日2008-03-07
公開日2008-04-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献The molecular structure of epoxide hydrolase B from Mycobacterium tuberculosis and its complex with a urea-based inhibitor.
J.Mol.Biol., 381, 2008
4KV5
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BU of 4kv5 by Molmil
scFv GC1009 in complex with TGF-beta1.
分子名称: Single-chain variable fragment GC1009, Transforming growth factor beta-1 proprotein
著者Wei, R, Moulin, A.G, Mathieu, M.
登録日2013-05-22
公開日2014-09-24
最終更新日2019-12-25
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structures of a pan-specific antagonist antibody complexed to different isoforms of TGF beta reveal structural plasticity of antibody-antigen interactions.
Protein Sci., 23, 2014
6T5J
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BU of 6t5j by Molmil
Structure of NUDT15 in complex with inhibitor TH1760
分子名称: 6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one, CHLORIDE ION, MAGNESIUM ION, ...
著者Carter, M, Rehling, D, Desroses, M, Zhang, S.M, Hagenkort, A, Valerie, N.C.K, Helleday, T, Stenmark, P.
登録日2019-10-16
公開日2020-07-29
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Development of a chemical probe against NUDT15.
Nat.Chem.Biol., 16, 2020
6TET
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BU of 6tet by Molmil
The structure of CYP121 in complex with inhibitor L21
分子名称: 1,2-ETHANEDIOL, 1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole, Mycocyclosin synthase, ...
著者Adam, S, Koehnke, J.
登録日2019-11-12
公開日2021-05-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.49986887 Å)
主引用文献Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Chemmedchem, 16, 2021
6TEV
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BU of 6tev by Molmil
The structure of CYP121 in complex with inhibitor L44
分子名称: 1,2-ETHANEDIOL, 1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole, Mycocyclosin synthase, ...
著者Adam, S, Koehnke, J.
登録日2019-11-12
公開日2021-05-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.70001268 Å)
主引用文献Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Chemmedchem, 16, 2021
6TE7
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BU of 6te7 by Molmil
The structure of CYP121 in complex with inhibitor S2
分子名称: 1,2-ETHANEDIOL, 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol, Mycocyclosin synthase, ...
著者Adam, S, Koehnke, J.
登録日2019-11-11
公開日2021-05-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.50001824 Å)
主引用文献Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Chemmedchem, 16, 2021
6TWA
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BU of 6twa by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with PSB12646 (an AOPCP derivative, compound 20 in publication) in the closed state
分子名称: 5'-nucleotidase, CALCIUM ION, ZINC ION, ...
著者Pippel, J, Strater, N.
登録日2020-01-12
公開日2020-02-19
最終更新日2020-04-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
6TWF
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BU of 6twf by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with PSB12604 (an AOPCP derivative, compound 21 in publication) in the closed state
分子名称: 5'-nucleotidase, CALCIUM ION, ZINC ION, ...
著者Pippel, J, Strater, N.
登録日2020-01-13
公開日2020-02-19
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
6TW0
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BU of 6tw0 by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with PSB12690 (an AOPCP derivative, compound 10 in publication) in the closed state
分子名称: 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
著者Pippel, J, Strater, N.
登録日2020-01-10
公開日2020-02-19
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
6TVX
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BU of 6tvx by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with PSB12676 (an AOPCP derivative, compound 9 in paper) in the closed state
分子名称: 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
著者Pippel, J, Strater, N.
登録日2020-01-10
公開日2020-02-19
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
6TVE
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BU of 6tve by Molmil
Unliganded human CD73 (5'-nucleotidase) in the open state
分子名称: 5'-nucleotidase, CALCIUM ION, DIMETHYL SULFOXIDE, ...
著者Scaletti, E, Strater, N.
登録日2020-01-09
公開日2020-02-19
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
8U7J
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BU of 8u7j by Molmil
Crystal Structure of Staphylococcus aureus PLP synthase complex
分子名称: GLUTAMINE, PHOSPHATE ION, Pyridoxal 5'-phosphate synthase subunit PdxS, ...
著者Barra, A.L.C, Brognaro, H, Betzel, C, Nascimento, A.S.
登録日2023-09-15
公開日2024-07-24
最終更新日2024-07-31
実験手法X-RAY DIFFRACTION (3.02 Å)
主引用文献Structure and dynamics of the staphylococcal pyridoxal 5-phosphate synthase complex reveal transient interactions at the enzyme interface.
J.Biol.Chem., 300, 2024

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