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7TWH
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BU of 7twh by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 290 kGy)
分子名称: Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-02-07
公開日2022-02-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature.
Sci Adv, 8, 2022
7TX3
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BU of 7tx3 by Molmil
Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form)
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Non-structural protein 3
著者Correy, G.J, Fraser, J.S, Meilleur, F.
登録日2022-02-07
公開日2022-02-23
最終更新日2023-10-25
実験手法NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION
主引用文献The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature.
Sci Adv, 8, 2022
6N9T
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BU of 6n9t by Molmil
Structure of a peptide-based photo-affinity cross-linker with Herceptin Fc
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Immunoglobulin G1 FC, ...
著者Sadowsky, J, Ultsch, M, Vance, N, Wang, W.
登録日2018-12-04
公開日2019-01-16
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.576 Å)
主引用文献Development, Optimization, and Structural Characterization of an Efficient Peptide-Based Photoaffinity Cross-Linking Reaction for Generation of Homogeneous Conjugates from Wild-Type Antibodies.
Bioconjug. Chem., 30, 2019
7TWN
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BU of 7twn by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 5 (P43 crystal form)
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CITRIC ACID, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-02-07
公開日2022-02-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (0.9 Å)
主引用文献The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature.
Sci Adv, 8, 2022
7TWO
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BU of 7two by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 6 (P43 crystal form)
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CITRIC ACID, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-02-07
公開日2022-02-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (0.9 Å)
主引用文献The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature.
Sci Adv, 8, 2022
7TX4
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BU of 7tx4 by Molmil
Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P21 crystal form)
分子名称: Papain-like protease nsp3
著者Correy, G.J, Fraser, J.S, Kovalevsky, A.
登録日2022-02-07
公開日2022-02-23
最終更新日2023-10-25
実験手法NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION
主引用文献The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature.
Sci Adv, 8, 2022
2ORS
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BU of 2ors by Molmil
Murine Inducible Nitric Oxide Synthase Oxygenase Domain (DELTA 114) 4-(Benzo[1,3]dioxol-5-yloxy)-2-(4-imidazol-1-yl-phenoxy)-6-methyl-pyrimidine Complex
分子名称: 1,2-ETHANEDIOL, 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE, Nitric oxide synthase, ...
著者Adler, M, Whitlow, M.
登録日2007-02-04
公開日2007-04-17
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
2ORQ
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BU of 2orq by Molmil
Murine Inducible Nitric Oxide Synthase Oxygenase Domain (DELTA 114) 4-(imidazol-1-yl)phenol and piperonylamine Complex
分子名称: 1-(1,3-BENZODIOXOL-5-YL)METHANAMINE, 4-(1H-IMIDAZOL-1-YL)PHENOL, Nitric oxide synthase, ...
著者Adler, M, Whitlow, M.
登録日2007-02-04
公開日2007-04-17
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
2ORR
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BU of 2orr by Molmil
Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 4-(Benzo[1,3]dioxol-5-yloxy)-2-(4-imidazol-1-yl-phenoxy)-pyrimidine Complex
分子名称: 1,2-ETHANEDIOL, 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE, Nitric oxide synthase, ...
著者Adler, M, Whitlow, M.
登録日2007-02-04
公開日2007-04-17
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
2ORT
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BU of 2ort by Molmil
Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 1-Benzo[1,3]dioxol-5-ylmethyl-3S-(4-imidazol-1-yl-phenoxy)-piperidine Complex
分子名称: (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE, Nitric oxide synthase, inducible, ...
著者Adler, M, Whitlow, M.
登録日2007-02-04
公開日2007-04-17
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
6AKJ
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BU of 6akj by Molmil
The crystal structure of EMC complex
分子名称: Enhancer of rudimentary homolog,YTH domain-containing protein mmi1 fusion protein, SULFATE ION
著者Li, F.
登録日2018-09-01
公開日2019-02-13
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献A conserved dimer interface connects ERH and YTH family proteins to promote gene silencing.
Nat Commun, 10, 2019
3IG6
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BU of 3ig6 by Molmil
Low molecular weigth human Urokinase type Plasminogen activator 2-[6-(3'-Aminomethyl-biphenyl-3-yloxy)-4-(3-dimethylamino-pyrrolidin-1-yl)-3,5-difluoro-pyridin-2-yloxy]-4-dimethylamino-benzoic acid complex
分子名称: 2-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluoropyridin-2-yl)oxy]-4-(dimethylamino)benzoic acid, PHOSPHATE ION, Urokinase-type plasminogen activator
著者Adler, M, Whitlow, M.
登録日2009-07-27
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Identification of orally bioavailable, non-amidine inhibitors of Urokinase Plasminogen Activator (uPA)
Bioorg.Med.Chem.Lett., 19, 2009
2ORP
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BU of 2orp by Molmil
Murine inducible nitric oxide synthase oxygenase domain (delta 114) 2-[4-(2-Imidazol-1-yl-6-methyl-pyrimidin-4-yl)-1-isobutyryl-piperazin-2-yl]-N-[2-(4-methoxy-phenyl)-ethyl]-acetamide complex
分子名称: 2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHYL]ACETAMIDE, PROTOPORPHYRIN IX CONTAINING FE, nitric oxide synthase, ...
著者Adler, M, Whitlow, M.
登録日2007-02-04
公開日2007-04-10
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
2ORO
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BU of 2oro by Molmil
Murine inducible nitric oxide synthase oxygenase domain (delta 114) (r)-1-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)-pyrrolidine-2-carboxylic acid (2-benzo[1,3]dioxol-5-yl-ethyl)-amide complex
分子名称: N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE, PROTOPORPHYRIN IX CONTAINING FE, SULFITE ION, ...
著者Adler, M, Whitlow, M.
登録日2007-02-04
公開日2007-04-10
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
8EC4
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BU of 8ec4 by Molmil
XFEL structure of Mycobacterium tuberculosis beta lactamase microcrystals mixed with sulbactam for 240ms
分子名称: Beta-lactamase, PHOSPHATE ION, TRANS-ENAMINE INTERMEDIATE OF SULBACTAM
著者Malla, T.N, Schmidt, M.
登録日2022-09-01
公開日2023-03-08
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Heterogeneity in M. tuberculosis beta-lactamase inhibition by Sulbactam.
Nat Commun, 14, 2023
8EBI
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BU of 8ebi by Molmil
XFEL structure of beta lactamase microcrystals mixed with sulbactam solution for 15ms
分子名称: Beta-lactamase, PHOSPHATE ION, TRANS-ENAMINE INTERMEDIATE OF SULBACTAM
著者Malla, T.N, Schmidt, M.
登録日2022-08-31
公開日2023-03-08
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Heterogeneity in M. tuberculosis beta-lactamase inhibition by Sulbactam.
Nat Commun, 14, 2023
8ECF
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BU of 8ecf by Molmil
Cryo structure of Mycobacterium tuberculosis beta lactamase microcrystals mixed with sulbactam for 3 hours
分子名称: Beta-lactamase, PHOSPHATE ION, TRANS-ENAMINE INTERMEDIATE OF SULBACTAM
著者Malla, T.N, Schmidt, M.
登録日2022-09-01
公開日2023-03-08
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.736 Å)
主引用文献Heterogeneity in M. tuberculosis beta-lactamase inhibition by Sulbactam.
Nat Commun, 14, 2023
8EBR
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BU of 8ebr by Molmil
XFEL structure of Mycobacterium tuberculosis beta lactamase microcrystals mixed with sulbactam for 30ms
分子名称: Beta-lactamase, PHOSPHATE ION, SULBACTAM, ...
著者Malla, T.N, Schmidt, M.
登録日2022-08-31
公開日2023-03-08
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Heterogeneity in M. tuberculosis beta-lactamase inhibition by Sulbactam.
Nat Commun, 14, 2023
6WQF
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BU of 6wqf by Molmil
Structural Plasticity of the SARS-CoV-2 3CL Mpro Active Site Cavity Revealed by Room Temperature X-ray Crystallography
分子名称: 3C-like proteinase
著者Kneller, D.W, Kovalevsky, A, Coates, L.
登録日2020-04-28
公開日2020-05-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural plasticity of SARS-CoV-2 3CL Mproactive site cavity revealed by room temperature X-ray crystallography.
Nat Commun, 11, 2020
6XB0
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BU of 6xb0 by Molmil
Room temperature X-ray crystallography reveals catalytic cysteine in the SARS-CoV-2 3CL Mpro is highly reactive: Insights for enzyme mechanism and drug design
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE
著者Kneller, D.W, Kovalevsky, A, Coates, L.
登録日2020-06-05
公開日2020-06-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL M pro : insights into enzyme mechanism and drug design.
Iucrj, 7, 2020
6XB1
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BU of 6xb1 by Molmil
Room temperature X-ray crystallography reveals catalytic cysteine in the SARS-CoV-2 3CL Mpro is highly reactive: Insights for enzyme mechanism and drug design
分子名称: 1-ETHYL-PYRROLIDINE-2,5-DIONE, 3C-like proteinase
著者Kneller, D.W, Kovalevsky, A, Coates, L.
登録日2020-06-05
公開日2020-06-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL M pro : insights into enzyme mechanism and drug design.
Iucrj, 7, 2020
8DL9
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BU of 8dl9 by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z199538122
分子名称: 1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase
著者Kovalevsky, A.Y, Coates, L, Kneller, D.W.
登録日2022-07-07
公開日2023-05-17
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
J.Chem.Inf.Model., 63, 2023
8DLB
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BU of 8dlb by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083
分子名称: 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase
著者Kovalevsky, A.Y, Coates, L, Kneller, D.W.
登録日2022-07-07
公開日2023-05-17
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
J.Chem.Inf.Model., 63, 2023
8DMD
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BU of 8dmd by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound ZZ4461624291
分子名称: 1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one, 3C-like proteinase
著者Kovalevsky, A, Coates, L, Kneller, D.W.
登録日2022-07-08
公開日2023-05-17
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
J.Chem.Inf.Model., 63, 2023
1QBN
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BU of 1qbn by Molmil
Bovine Trypsin 2-[amino(imino)methyl]-2-hydroxyphenoxy]-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic Acid (ZK-806688) Complex
分子名称: 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID, CALCIUM ION, PROTEIN (TRYPSIN)
著者Whitlow, M.
登録日1999-04-25
公開日2000-05-03
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystallographic analysis of potent and selective factor Xa inhibitors complexed to bovine trypsin.
Acta Crystallogr.,Sect.D, 55, 1999

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