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PDB: 91 件
5UHO
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BU of 5uho by Molmil
Crystal structure of the core catalytic domain of human O-GlcNAcase complexed with PUGNAc
分子名称: O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE, O-GlcNAcase TIM-barrel domain, O-GlcNAcase stalk domain
著者Klein, D.J, Elsen, N.L.
登録日2017-01-11
公開日2017-03-29
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (3.21 Å)
主引用文献Crystal structure of the core catalytic domain of human O-GlcNAcase and molecular basis of activity and inhibition
To Be Published
5UHK
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BU of 5uhk by Molmil
Crystal structure of the core catalytic domain of Human O-GlcNAcase
分子名称: GLYCEROL, O-GlcNAcase TIM-barrel domain, O-GlcNAcase stalk domain
著者Klein, D.J, Elsen, N.L.
登録日2017-01-11
公開日2017-03-29
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.97 Å)
主引用文献Crystal structure of the core catalytic domain of human O-GlcNAcase and molecular basis of activity and inhibition
To Be Published
7SVM
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BU of 7svm by Molmil
DPP8 IN COMPLEX WITH LIGAND ICeD-2
分子名称: (2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one, Dipeptidyl peptidase 8, trimethylamine oxide
著者Lammens, A, Hollenstein, K, Klein, D.J.
登録日2021-11-19
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
7SVN
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BU of 7svn by Molmil
DPP9 IN COMPLEX WITH LIGAND ICeD-1
分子名称: (2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile, Dipeptidyl peptidase 9
著者Lammens, A, Hollenstein, K, Klein, D.J.
登録日2021-11-19
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
7SVO
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BU of 7svo by Molmil
DPP8 IN COMPLEX WITH LIGAND ICeD-1
分子名称: (2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile, Dipeptidyl peptidase 8, trimethylamine oxide
著者Lammens, A, Hollenstein, K, Klein, D.J.
登録日2021-11-19
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
8GK7
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BU of 8gk7 by Molmil
MsbA bound to cerastecin C
分子名称: 2-[(4-butylbenzene-1-sulfonyl)amino]-5-[(3-{4-[(4-butylbenzene-1-sulfonyl)amino]-3-carboxyanilino}-3-oxopropyl)carbamoyl]benzoic acid, Lipid A export ATP-binding/permease protein MsbA, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
著者Chen, Y, Klein, D.
登録日2023-03-17
公開日2024-04-24
最終更新日2024-05-22
実験手法ELECTRON MICROSCOPY (3.32 Å)
主引用文献Cerastecins inhibit membrane lipooligosaccharide transport in drug-resistant Acinetobacter baumannii.
Nat Microbiol, 9, 2024
8UTE
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BU of 8ute by Molmil
Structure of SARS-Cov2 3CLPro in complex with Compound 27
分子名称: 1,2-ETHANEDIOL, 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
著者Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J.
登録日2023-10-31
公開日2024-03-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
8UPV
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BU of 8upv by Molmil
Structure of SARS-Cov2 3CLPro in complex with Compound 33
分子名称: 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
著者Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J.
登録日2023-10-23
公開日2024-03-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
8UPS
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BU of 8ups by Molmil
Structure of SARS-Cov2 3CLPro in complex with Compound 5
分子名称: (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, PHOSPHATE ION
著者Wu, Y, Qiang, D, Zhuang, N, Krishnamurthy, H, Klein, D.J.
登録日2023-10-23
公開日2024-03-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
8UPW
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BU of 8upw by Molmil
Structure of SARS-Cov2 3CLPro in complex with Compound 34
分子名称: 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
著者Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J.
登録日2023-10-23
公開日2024-03-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
6X4H
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BU of 6x4h by Molmil
Sortilin-Progranulin Interaction With Compound 24
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methyl-N-(6-phenoxypyridine-3-carbonyl)-L-leucine, GLYCEROL, ...
著者Parthasarathy, G, Soisson, S.M, Klein, D.
登録日2020-05-22
公開日2020-08-12
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Identification of potent inhibitors of the sortilin-progranulin interaction.
Bioorg.Med.Chem.Lett., 30, 2020
7SVL
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BU of 7svl by Molmil
DPP9 IN COMPLEX WITH LIGAND ICeD-2
分子名称: (2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one, Dipeptidyl peptidase 9
著者Lammens, A, Hollenstein, K, Klein, D.J.
登録日2021-11-19
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
3LTF
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BU of 3ltf by Molmil
Crystal Structure of the Drosophila Epidermal Growth Factor Receptor ectodomain in complex with Spitz
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, Epidermal growth factor receptor, ...
著者Alvarado, D, Klein, D.E, Lemmon, M.A.
登録日2010-02-15
公開日2010-08-25
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Structural basis for negative cooperativity in growth factor binding to an EGF receptor.
Cell(Cambridge,Mass.), 142, 2010
5HJP
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BU of 5hjp by Molmil
Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease
分子名称: 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, DI(HYDROXYETHYL)ETHER, Oxysterols receptor LXR-beta, ...
著者Parthasarathy, G, Klein, D.
登録日2016-01-13
公開日2016-04-06
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease.
J.Med.Chem., 59, 2016
5HJS
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BU of 5hjs by Molmil
Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease
分子名称: 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, ...
著者Parthasarathy, G, Klein, D.
登録日2016-01-13
公開日2016-04-06
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease.
J.Med.Chem., 59, 2016
3LTG
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BU of 3ltg by Molmil
Crystal structure of the Drosophila Epidermal Growth Factor Receptor ectodomain complexed with a low affinity Spitz mutant
分子名称: Epidermal growth factor receptor, Protein spitz
著者Alvarado, D, Klein, D.E, Lemmon, M.A.
登録日2010-02-15
公開日2010-08-25
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Structural basis for negative cooperativity in growth factor binding to an EGF receptor.
Cell(Cambridge,Mass.), 142, 2010
7TB1
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BU of 7tb1 by Molmil
Crystal structure of STUB1 with a macrocyclic peptide
分子名称: 1,3-bis(sulfanyl)propan-2-one, ALA-CYS-SER-SER-ILE-TRP-CYS-PRO-ASP-GLY, E3 ubiquitin-protein ligase CHIP
著者Bahmanjah, S, Klein, D.J.
登録日2021-12-21
公開日2022-07-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.785 Å)
主引用文献Discovery and Structure-Based Design of Macrocyclic Peptides Targeting STUB1.
J.Med.Chem., 2022
4MDT
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BU of 4mdt by Molmil
Structure of LpxC bound to the reaction product UDP-(3-O-(R-3-hydroxymyristoyl))-glucosamine
分子名称: PHOSPHATE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION, ...
著者Clayton, G.M, Klein, D.J, Rickert, K.W, Patel, S.B, Kornienko, M, Zugay-Murphy, J, Reid, J.C, Tummala, S, Sharma, S, Singh, S.B, Miesel, L, Lumb, K.J, Soisson, S.M.
登録日2013-08-23
公開日2013-10-16
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献Structure of the Bacterial Deacetylase LpxC Bound to the Nucleotide Reaction Product Reveals Mechanisms of Oxyanion Stabilization and Proton Transfer.
J.Biol.Chem., 288, 2013
4AP6
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BU of 4ap6 by Molmil
Crystal structure of human POFUT2 E54A mutant in complex with GDP- fucose
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GDP-FUCOSE PROTEIN O-FUCOSYLTRANSFERASE 2, ...
著者Chen, C, Keusch, J.J, Klein, D, Hess, D, Hofsteenge, J, Gut, H.
登録日2012-03-30
公開日2012-08-08
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (3.401 Å)
主引用文献Structure of Human Pofut2: Insights Into Thrombospondin Type 1 Repeat Fold and O-Fucosylation.
Embo J., 31, 2012
4AP5
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BU of 4ap5 by Molmil
Crystal structure of human POFUT2
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GDP-FUCOSE PROTEIN O-FUCOSYLTRANSFERASE 2, ...
著者Chen, C, Keusch, J.J, Klein, D, Hess, D, Hofsteenge, J, Gut, H.
登録日2012-03-30
公開日2012-08-08
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (3.003 Å)
主引用文献Structure of Human Pofut2: Insights Into Thrombospondin Type 1 Repeat Fold and O-Fucosylation.
Embo J., 31, 2012
3I2T
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BU of 3i2t by Molmil
Crystal structure of the unliganded Drosophila Epidermal Growth Factor Receptor ectodomain
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Epidermal growth factor receptor, ...
著者Alvarado, D, Klein, D.E, Lemmon, M.A.
登録日2009-06-29
公開日2009-09-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献ErbB2 resembles an autoinhibited invertebrate epidermal growth factor receptor.
Nature, 461, 2009
1CJW
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BU of 1cjw by Molmil
SEROTONIN N-ACETYLTRANSFERASE COMPLEXED WITH A BISUBSTRATE ANALOG
分子名称: COA-S-ACETYL TRYPTAMINE, PROTEIN (SEROTONIN N-ACETYLTRANSFERASE)
著者Hickman, A.B, Namboodiri, M.A.A, Klein, D.C, Dyda, F.
登録日1999-04-19
公開日1999-05-06
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The structural basis of ordered substrate binding by serotonin N-acetyltransferase: enzyme complex at 1.8 A resolution with a bisubstrate analog.
Cell(Cambridge,Mass.), 97, 1999
1B6B
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BU of 1b6b by Molmil
MELATONIN BIOSYNTHESIS: THE STRUCTURE OF SEROTONIN N-ACETYLTRANSFERASE AT 2.5 A RESOLUTION SUGGESTS A CATALYTIC MECHANISM
分子名称: PROTEIN (ARYLALKYLAMINE N-ACETYLTRANSFERASE)
著者Hickman, A.B, Klein, D.C, Dyda, F.
登録日1999-01-13
公開日2000-01-14
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Melatonin biosynthesis: the structure of serotonin N-acetyltransferase at 2.5 A resolution suggests a catalytic mechanism.
Mol.Cell, 3, 1999
7LIR
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BU of 7lir by Molmil
Structure of the invertebrate ALK GRD
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, ALK tyrosine kinase receptor homolog scd-2, ...
著者Stayrook, S, Li, T, Klein, D.E.
登録日2021-01-27
公開日2021-11-24
最終更新日2021-12-15
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural basis for ligand reception by anaplastic lymphoma kinase.
Nature, 600, 2021
5AOQ
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BU of 5aoq by Molmil
Structural basis of neurohormone perception by the receptor tyrosine kinase Torso
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PREPROPTTH, TORSO
著者Jenni, S, Goyal, Y, von Grotthuss, M, Shvartsman, S.Y, Klein, D.E.
登録日2015-09-11
公開日2015-11-25
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural Basis of Neurohormone Perception by the Receptor Tyrosine Kinase Torso.
Mol.Cell, 60, 2015

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