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7DDN
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BU of 7ddn by Molmil
SARS-Cov2 S protein at open state
分子名称: Spike glycoprotein
著者Cong, Y, Liu, C.X.
登録日2020-10-29
公開日2020-11-25
最終更新日2021-01-27
実験手法ELECTRON MICROSCOPY (6.3 Å)
主引用文献Development and structural basis of a two-MAb cocktail for treating SARS-CoV-2 infections.
Nat Commun, 12, 2021
7DD2
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BU of 7dd2 by Molmil
S-3C1-F2 structure, two RBDs are up and one RBD is down, the two up RBD bind with a 3C1 fab.
分子名称: Spike glycoprotein, The heavy chain of 3C1 fab, The light chain of 3C1 fab
著者Cong, Y, Liu, C.X.
登録日2020-10-27
公開日2020-12-02
最終更新日2021-03-10
実験手法ELECTRON MICROSCOPY (5.6 Å)
主引用文献Development and structural basis of a two-MAb cocktail for treating SARS-CoV-2 infections.
Nat Commun, 12, 2021
7DDD
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BU of 7ddd by Molmil
SARS-Cov2 S protein at close state
分子名称: Spike glycoprotein
著者Cong, Y, Liu, C.X.
登録日2020-10-28
公開日2020-11-25
最終更新日2021-01-27
実験手法ELECTRON MICROSCOPY (3 Å)
主引用文献Development and structural basis of a two-MAb cocktail for treating SARS-CoV-2 infections.
Nat Commun, 12, 2021
7DCX
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BU of 7dcx by Molmil
S-3C1-F3a structure, two RBDs are up and one RBD is down, each RBD binds with a 3C1 fab.
分子名称: Spike glycoprotein, The heavy chain of 3C1 fab that binds with the up RBD, The light chain of 3C1 fab
著者Cong, Y, Liu, C.X.
登録日2020-10-27
公開日2020-12-02
最終更新日2021-03-10
実験手法ELECTRON MICROSCOPY (5.9 Å)
主引用文献Development and structural basis of a two-MAb cocktail for treating SARS-CoV-2 infections.
Nat Commun, 12, 2021
7DCC
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BU of 7dcc by Molmil
S-3C1-F3b structure, all the three RBDs are in the up conformation and each of them associates with a 3C1 Fab
分子名称: Spike glycoprotein, The heavy chain of 3C1 fab, The light chain of 3C1 fab
著者Cong, Y, Liu, C.X.
登録日2020-10-24
公開日2020-12-02
最終更新日2021-03-10
実験手法ELECTRON MICROSCOPY (4.3 Å)
主引用文献Development and structural basis of a two-MAb cocktail for treating SARS-CoV-2 infections.
Nat Commun, 12, 2021
7DD8
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BU of 7dd8 by Molmil
S-3C1-F1 structure, one RBD is up and two RBDs are down, the up RBD binds with a 3C1 fab
分子名称: Spike glycoprotein, The heavy chain of 3C1 fab, The light chain of 3C1 chain
著者Cong, Y, Liu, C.X.
登録日2020-10-28
公開日2020-12-02
最終更新日2021-01-27
実験手法ELECTRON MICROSCOPY (7.5 Å)
主引用文献Development and structural basis of a two-MAb cocktail for treating SARS-CoV-2 infections.
Nat Commun, 12, 2021
7YDX
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BU of 7ydx by Molmil
Crystal structure of human RIPK1 kinase domain in complex with compound RI-962
分子名称: 1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-phenylethyl]indole-3-carboxamide, IODIDE ION, Receptor-interacting serine/threonine-protein kinase 1
著者Zhang, L, Wang, Y, Li, Y, Wu, C, Luo, X, Wang, T, Lei, J, Yang, S.
登録日2022-07-04
公開日2023-04-19
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.642 Å)
主引用文献Generative deep learning enables the discovery of a potent and selective RIPK1 inhibitor.
Nat Commun, 13, 2022
7SVP
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BU of 7svp by Molmil
Structure of compound 34 bound to human Phospholipase D2 catalytic domain
分子名称: 1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one, Phospholipase D2
著者Metrick, C.M, Chodaparambil, J.V.
登録日2021-11-19
公開日2023-01-25
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Discovery of Phospholipase D Inhibitors with Improved Drug-like Properties and Central Nervous System Penetrance.
Acs Med.Chem.Lett., 13, 2022
7SXF
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BU of 7sxf by Molmil
BIO-2895 (BRD0705) bound GSK3alpha-axin complex
分子名称: (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Axin peptide, CALCIUM ION, ...
著者Chodaparambil, J.V.
登録日2021-11-23
公開日2023-06-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
7SXJ
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BU of 7sxj by Molmil
BIO-2895 (BRD0705) bound GSK3beta-axin complex
分子名称: (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta, axin peptide
著者Chodaparambil, J.V.
登録日2021-11-23
公開日2023-06-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
7SXG
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BU of 7sxg by Molmil
BIO-8546 bound GSK3alpha-axin complex
分子名称: (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Axin peptide, Glycogen synthase kinase-3 alpha
著者Chodaparambil, J.V.
登録日2021-11-23
公開日2023-06-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
7SXH
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BU of 7sxh by Molmil
BIO-8546 bound GSK3beta-axin complex
分子名称: (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Glycogen synthase kinase-3 beta, axin peptide
著者Chodaparambil, J.V.
登録日2021-11-23
公開日2023-06-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
6C0B
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BU of 6c0b by Molmil
Structural basis for recognition of frizzled proteins by Clostridium difficile toxin B
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Frizzled-2, MALONATE ION, ...
著者Chen, P, Lam, K, Jin, R.
登録日2017-12-28
公開日2018-05-16
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural basis for recognition of frizzled proteins byClostridium difficiletoxin B.
Science, 360, 2018
6C26
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BU of 6c26 by Molmil
The Cryo-EM structure of a eukaryotic oligosaccharyl transferase complex
分子名称: (4R,7R)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(undecanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphadocosan-1-aminium, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dolichyl-diphosphooligosaccharide--protein glycosyltransferase subunit 1, ...
著者Bai, L, Li, H.
登録日2018-01-06
公開日2018-01-31
最終更新日2020-07-29
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献The atomic structure of a eukaryotic oligosaccharyltransferase complex.
Nature, 555, 2018
6BSK
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BU of 6bsk by Molmil
Human PIM1 kinase in complex with compound 12b
分子名称: 1,2-ETHANEDIOL, 4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid, SULFATE ION, ...
著者Ferguson, A.D.
登録日2017-12-03
公開日2018-03-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.573 Å)
主引用文献Discovery of 2,6-disubstituted pyrazine derivatives as inhibitors of CK2 and PIM kinases.
Bioorg. Med. Chem. Lett., 28, 2018
7ERO
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BU of 7ero by Molmil
Crystal structure of D-allulose 3-epimerase with D-allulose from Agrobacterium sp. SUL3
分子名称: D-psicose, D-tagatose 3-epimerase, MAGNESIUM ION
著者Zhu, Z.L, Miyakawa, T, Tanokura, M, Lu, F.P, Qin, H.-M.
登録日2021-05-06
公開日2022-05-11
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Growth-Coupled Evolutionary Pressure Improving Epimerases for D-Allulose Biosynthesis Using a Biosensor-Assisted In Vivo Selection Platform
Adv Sci, 2024
7ERM
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BU of 7erm by Molmil
Crystal structure of D-allulose 3-epimerase from Agrobacterium sp. SUL3
分子名称: D-tagatose 3-epimerase, MAGNESIUM ION, SULFATE ION
著者Zhu, Z.L, Miyakawa, T, Tanokura, M, Lu, F.P, Qin, H.-M.
登録日2021-05-06
公開日2022-05-11
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献Growth-Coupled Evolutionary Pressure Improving Epimerases for D-Allulose Biosynthesis Using a Biosensor-Assisted In Vivo Selection Platform
Adv Sci, 2024
7ERN
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BU of 7ern by Molmil
Crystal structure of D-allulose 3-epimerase with D-fructose from Agrobacterium sp. SUL3
分子名称: D-fructose, D-tagatose 3-epimerase, MAGNESIUM ION
著者Zhu, Z.L, Miyakawa, T, Tanokura, M, Lu, F.P, Qin, H.-M.
登録日2021-05-06
公開日2022-05-11
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Growth-Coupled Evolutionary Pressure Improving Epimerases for D-Allulose Biosynthesis Using a Biosensor-Assisted In Vivo Selection Platform
Adv Sci, 2024
2OI0
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BU of 2oi0 by Molmil
Crystal structure analysis 0f the TNF-a Coverting Enzyme (TACE) in complexed with Aryl-sulfonamide
分子名称: (3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL, TNF- a Converting Enzyme (TACE), ZINC ION
著者Wei, Y, Rao, G.B, Bandarage, U.K.
登録日2007-01-10
公開日2007-11-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Novel thiol-based TACE inhibitors: rational design, synthesis, and SAR of thiol-containing aryl sulfonamides
Bioorg.Med.Chem.Lett., 17, 2007
7FCD
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BU of 7fcd by Molmil
Structure of the SARS-CoV-2 A372T spike glycoprotein (open)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein
著者Wang, X, Zhang, S.
登録日2021-07-14
公開日2022-01-26
最終更新日2022-03-16
実験手法ELECTRON MICROSCOPY (3.9 Å)
主引用文献Loss of Spike N370 glycosylation as an important evolutionary event for the enhanced infectivity of SARS-CoV-2.
Cell Res., 32, 2022
7FCE
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BU of 7fce by Molmil
Structure of the SARS-CoV-2 A372T spike glycoprotein (closed)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein
著者Wang, X, Zhang, S.
登録日2021-07-14
公開日2022-01-26
最終更新日2022-03-16
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献Loss of Spike N370 glycosylation as an important evolutionary event for the enhanced infectivity of SARS-CoV-2.
Cell Res., 32, 2022
5XNE
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BU of 5xne by Molmil
X-ray Crystal Structure of alpha-acetolactate decarboxylase from Bacillus subtilis strain 168
分子名称: Alpha-acetolactate decarboxylase, ZINC ION
著者Ji, F, Li, M, Feng, Y.
登録日2017-05-22
公開日2018-08-01
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.501 Å)
主引用文献Structural and enzymatic characterization of acetolactate decarboxylase from Bacillus subtilis
Appl. Microbiol. Biotechnol., 102, 2018
5Y0G
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BU of 5y0g by Molmil
Crystal structure of human FABP4 complexed with ligand 4-Fluoro-3-((4-methoxynaphthalene)-1-sulfonamido) benzoic acid
分子名称: 4-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid, Fatty acid-binding protein, adipocyte
著者Su, H.X, Liu, Q.F, Xu, Y.C.
登録日2017-07-17
公開日2018-06-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.542 Å)
主引用文献From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
5Y0X
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BU of 5y0x by Molmil
Crystal structure of human FABP4 complexed with ligand 2-fluoro-3-((4-methoxynaphthalene)-1-sulfonamido)benzoic acid
分子名称: 2-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid, Fatty acid-binding protein, adipocyte
著者Su, H.X, Liu, Q.F, Xu, Y.C.
登録日2017-07-19
公開日2018-06-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.604 Å)
主引用文献From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
5Y13
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BU of 5y13 by Molmil
Crystal structure of human FABP4 complexed with ligand 5-((4-bromonaphthalene)-1-sulfonamido)pentanoic acid
分子名称: 5-[(4-bromanylnaphthalen-1-yl)sulfonylamino]pentanoic acid, Fatty acid-binding protein, adipocyte
著者Su, H.X, Liu, Q.F, Xu, Y.C.
登録日2017-07-19
公開日2018-06-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018

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