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8F8Z
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BU of 8f8z by Molmil
PHF2 (PHD+JMJ) in Complex with H3 Histone N-Terminal Peptide
分子名称: 1,2-ETHANEDIOL, H3 N-Terminal Peptide, Lysine-specific demethylase PHF2, ...
著者Horton, J.R, Cheng, X.
登録日2022-11-22
公開日2023-01-18
最終更新日2023-02-08
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献A complete methyl-lysine binding aromatic cage constructed by two domains of PHF2.
J.Biol.Chem., 299, 2022
7LGS
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BU of 7lgs by Molmil
Structure of EGFR_D770_N771insNPG/V948R in complex with covalent inhibitor Osimertinib.
分子名称: 1,2-ETHANEDIOL, CITRIC ACID, Epidermal growth factor receptor, ...
著者Skene, R.J, Lane, W.
登録日2021-01-21
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Mobocertinib (TAK-788): A Targeted Inhibitor of EGFR Exon 20 Insertion Mutants in Non-Small Cell Lung Cancer.
Cancer Discov, 11, 2021
7MCK
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BU of 7mck by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 18
分子名称: N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide, Serine/threonine-protein kinase Chk1
著者Palte, R.
登録日2021-04-02
公開日2021-06-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Optimization of brain-penetrant picolinamide derived leucine-rich repeat kinase 2 (LRRK2) inhibitors.
Rsc Med Chem, 12, 2021
4O98
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BU of 4o98 by Molmil
Crystal structure of Pseudomonas oleovorans PoOPH mutant H250I/I263W
分子名称: ZINC ION, organophosphorus hydrolase
著者Luo, X.J, Kong, X.D, Zhao, J, Chen, Q, Zhou, J.H, Xu, J.H.
登録日2014-01-02
公開日2014-12-03
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (2.251 Å)
主引用文献Switching a newly discovered lactonase into an efficient and thermostable phosphotriesterase by simple double mutations His250Ile/Ile263Trp
Biotechnol.Bioeng., 111, 2014
5DLK
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BU of 5dlk by Molmil
The crystal structure of CT mutant
分子名称: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, TqaA
著者Zhang, J.R, Tang, Y, Zhou, J.H.
登録日2015-09-06
公開日2016-09-07
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural basis of nonribosomal peptide macrocyclization in fungi
Nat.Chem.Biol., 12, 2016
5DIJ
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BU of 5dij by Molmil
The crystal structure of CT
分子名称: CHLORIDE ION, GLYCEROL, TqaA
著者Zhang, J.R, Tang, Y, Zhou, J.H.
登録日2015-09-01
公開日2016-09-07
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural basis of nonribosomal peptide macrocyclization in fungi
Nat.Chem.Biol., 12, 2016
7NVJ
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BU of 7nvj by Molmil
Crystal structure of UFC1 Y110A & F121A
分子名称: GLYCEROL, Ubiquitin-fold modifier-conjugating enzyme 1
著者Manoj Kumar, P, Padala, P, Isupov, M.N, Wiener, R.
登録日2021-03-15
公開日2021-09-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural basis for UFM1 transfer from UBA5 to UFC1.
Nat Commun, 12, 2021
7NVK
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BU of 7nvk by Molmil
Crystal structure of UBA5 fragment fused to the N-terminus of UFC1
分子名称: Ubiquitin-like modifier-activating enzyme 5,Ubiquitin-fold modifier-conjugating enzyme 1
著者Manoj Kumar, P, Padala, P, Isupov, M.N, Wiener, R.
登録日2021-03-15
公開日2021-09-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.651 Å)
主引用文献Structural basis for UFM1 transfer from UBA5 to UFC1.
Nat Commun, 12, 2021
7NW1
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BU of 7nw1 by Molmil
Crystal structure of UFC1 in complex with UBA5
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
著者Manoj Kumar, P, Padala, P, Isupov, M.N, Wiener, R.
登録日2021-03-16
公開日2021-09-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural basis for UFM1 transfer from UBA5 to UFC1.
Nat Commun, 12, 2021
5EJD
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BU of 5ejd by Molmil
The crystal structure of holo T3CT
分子名称: 4'-PHOSPHOPANTETHEINE, GLYCEROL, TqaA
著者Zhang, J.R, Tang, Y, Zhou, J.H.
登録日2015-11-01
公開日2016-10-19
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献Structural basis of nonribosomal peptide macrocyclization in fungi
Nat.Chem.Biol., 12, 2016
5EGF
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BU of 5egf by Molmil
The crystal structure of SeMet-CT
分子名称: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, 1,2-ETHANEDIOL, TqaA
著者Zhang, J.R, Tang, Y, Zhou, J.H.
登録日2015-10-27
公開日2016-10-19
最終更新日2020-02-19
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Structural basis of nonribosomal peptide macrocyclization in fungi
Nat.Chem.Biol., 12, 2016
4QO4
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BU of 4qo4 by Molmil
co-crystal structure of MDM2 (17-111) with compound 16, {(3R,5R,6S)-5-(3-CHLOROPHENYL)-6-(4-CHLOROPHENYL)-1-[(1S)-1-(6-CYCLOPROPYLPYRIDIN-2-YL)PROPYL]-3-METHYL-2-OXOPIPERIDIN-3-YL}ACETIC ACID
分子名称: E3 ubiquitin-protein ligase Mdm2, {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
著者Huang, X.
登録日2014-06-19
公開日2014-07-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of Potent and Simplified Piperidinone-Based Inhibitors of the MDM2-p53 Interaction.
ACS Med Chem Lett, 5, 2014
8FXB
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BU of 8fxb by Molmil
SARS-CoV-2 XBB.1 spike RBD bound to the human ACE2 ectodomain and the S309 neutralizing antibody Fab fragment
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, S309 Heavy chain, ...
著者Park, Y.J, Seattle Structural Genomics Center for Infectious Disease (SSGCID), Veesler, D.
登録日2023-01-24
公開日2023-10-04
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献Neutralization, effector function and immune imprinting of Omicron variants.
Nature, 621, 2023
8FXC
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BU of 8fxc by Molmil
SARS-CoV-2 BQ.1.1 spike RBD bound to the human ACE2 ectodomain and the S309 neutralizing antibody Fab fragment
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, S309 Heavy chain, ...
著者Park, Y.J, Seattle Structural Genomics Center for Infectious Disease (SSGCID), Veesler, D.
登録日2023-01-24
公開日2023-10-04
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Neutralization, effector function and immune imprinting of Omicron variants.
Nature, 621, 2023
7CBB
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BU of 7cbb by Molmil
Crystal structure of SbnC in the biosynthesis of staphyloferrin B
分子名称: ADENOSINE MONOPHOSPHATE, IucA/IucC family siderophore biosynthesis protein
著者Tang, J, Ju, Y, Zhou, H.
登録日2020-06-11
公開日2020-09-23
最終更新日2020-10-28
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural and Biochemical Characterization of SbnC as a Representative Type B Siderophore Synthetase.
Acs Chem.Biol., 15, 2020
8GRY
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BU of 8gry by Molmil
Cryo-EM structure of SARS-CoV-2 Omicron BA.2 RBD in complex with rat ACE2 (local refinement)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike protein S1, ...
著者Zhao, Z.N, Xie, Y.F, Chai, Y, Qi, J.X, Gao, G.F.
登録日2022-09-03
公開日2023-07-19
最終更新日2023-08-02
実験手法ELECTRON MICROSCOPY (3.29 Å)
主引用文献Structural basis for receptor binding and broader interspecies receptor recognition of currently circulating Omicron sub-variants.
Nat Commun, 14, 2023
8H06
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BU of 8h06 by Molmil
Cryo-EM structure of SARS-CoV-2 Omicron BA.4/5 RBD in complex with human ACE2 (local refinement)
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, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Zhao, Z.N, Xie, Y.F, Qi, J.X, Gao, G.F.
登録日2022-09-28
公開日2023-07-19
最終更新日2023-08-02
実験手法ELECTRON MICROSCOPY (2.66 Å)
主引用文献Structural basis for receptor binding and broader interspecies receptor recognition of currently circulating Omicron sub-variants.
Nat Commun, 14, 2023
7K7A
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BU of 7k7a by Molmil
Transmembrane structure of TNFR1
分子名称: Tumor necrosis factor receptor superfamily member 1A
著者Zhao, L, Chou, J.
登録日2020-09-22
公開日2020-09-30
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献The Diversity and Similarity of Transmembrane Trimerization of TNF Receptors.
Front Cell Dev Biol, 8, 2020
3V9R
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BU of 3v9r by Molmil
Crystal structure of Saccharomyces cerevisiae MHF complex
分子名称: SULFATE ION, Uncharacterized protein YDL160C-A, Uncharacterized protein YOL086W-A
著者Yang, H, Zhang, T, Zhong, C, Li, H, Zhou, J, Ding, J.
登録日2011-12-28
公開日2012-02-29
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Saccharomyces Cerevisiae MHF Complex Structurally Resembles the Histones (H3-H4)(2) Heterotetramer and Functions as a Heterotetramer
Structure, 20, 2012
8H5C
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BU of 8h5c by Molmil
Structure of SARS-CoV-2 Omicron BA.2.75 RBD in complex with human ACE2
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, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Zhao, Z.N, Bai, B, Liu, K.F, Qi, J.X, Gao, G.F.
登録日2022-10-12
公開日2023-07-19
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural basis for receptor binding and broader interspecies receptor recognition of currently circulating Omicron sub-variants.
Nat Commun, 14, 2023
6LCV
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BU of 6lcv by Molmil
structure of Mutant S44P of maltooligosyltrehalose synthase from Arthrobacter ramosus
分子名称: MTSase
著者Chen, C, Su, L, Wu, L, Zhou, J, Wu, J.
登録日2019-11-20
公開日2020-11-25
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.84 Å)
主引用文献structure of Mutant S44P of maltooligosyltrehalose synthase from Arthrobacter ramosus
To Be Published
6LCU
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BU of 6lcu by Molmil
structure of maltooligosyltrehalose synthase from Arthrobacter ramosus
分子名称: MTSase
著者Chen, C, Su, L, Wu, L, Zhou, J, Wu, J.
登録日2019-11-20
公開日2020-11-25
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献structure of maltooligosyltrehalose synthase from Arthrobacter ramosus
To Be Published
5HCV
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BU of 5hcv by Molmil
Identification of Spirooxindole and Dibenzoxazepine Motifs as Potent Mineralocorticoid Receptor Antagonists
分子名称: 6-[(~{E})-(3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene)methyl]-4~{H}-1,4-benzoxazin-3-one, CHLORIDE ION, Mineralocorticoid receptor
著者Chen, G, McKeever, B.M.
登録日2016-01-04
公開日2016-03-09
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Identification of spirooxindole and dibenzoxazepine motifs as potent mineralocorticoid receptor antagonists.
Bioorg.Med.Chem., 24, 2016
4QOC
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BU of 4qoc by Molmil
crystal structure of compound 16 bound to MDM2(17-111), {(3R,5R,6S)-5-(3-CHLOROPHENYL)-6-(4-CHLOROPHENYL)-1-[(1S)-1-CYCLOPROPYL-2-(PYRROLIDIN-1-YLSULFONYL)ETHYL]-3-METHYL-2-OXOPIPERIDIN-3-YL}ACETIC ACID
分子名称: E3 ubiquitin-protein ligase Mdm2, {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(pyrrolidin-1-ylsulfonyl)ethyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
著者Huang, X.
登録日2014-06-19
公開日2015-05-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Optimization beyond AMG 232: discovery and SAR of sulfonamides on a piperidinone scaffold as potent inhibitors of the MDM2-p53 protein-protein interaction.
Bioorg.Med.Chem.Lett., 24, 2014
6UD2
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BU of 6ud2 by Molmil
co-crystal structure of compound 1 bound to human Mcl-1
分子名称: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Huang, X, Whittington, D.
登録日2019-09-18
公開日2019-12-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019

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