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Crystal structure of a thermostable aldo-keto reductase Tm1743 in complexs with inhibitor epalrestat in space group P3221cc
分子名称:	2,5-diketo-D-gluconic acid reductase, CHLORIDE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者	Zhang, C.Y, Min, Z.Z, Liu, X.M, Wang, C, Tang, W.R.
登録日	2019-09-16
公開日	2019-10-02
最終更新日	2023-11-22
実験手法	X-RAY DIFFRACTION (2.07 Å)
主引用文献	Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima. Febs Lett., 594, 2020

5A5X

Crystal Structure of Se-Met MltF from Pseudomonas aeruginosa
分子名称:	1,2-ETHANEDIOL, MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F
著者	Dominguez-Gil, T, Acebron, I, Hermoso, J.A.
登録日	2015-06-23
公開日	2016-10-12
最終更新日	2017-03-22
実験手法	X-RAY DIFFRACTION (1.801 Å)
主引用文献	Activation by Allostery in Cell-Wall Remodeling by a Modular Membrane-Bound Lytic Transglycosylase from Pseudomonas aeruginosa. Structure, 24, 2016

5JSG

Crystal structure of Spindlin1 bound to compound EML405
分子名称:	CHLORIDE ION, MAGNESIUM ION, Spindlin-1, ...
著者	Su, X, Li, H.
登録日	2016-05-08
公開日	2017-05-10
最終更新日	2024-03-20
実験手法	X-RAY DIFFRACTION (2.5 Å)
主引用文献	Developing Spindlin1 small-molecule inhibitors by using protein microarrays Nat. Chem. Biol., 13, 2017

5AA2

Crystal structure of MltF from Pseudomonas aeruginosa in complex with NAM-pentapeptide.
分子名称:	CHLORIDE ION, MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F, N-ACETYLGLUCOSAMINE-1,6-ANHYDRO-N-ACETYLMURAMIC ACID L-ALA-D-GLU-M-DAP-D-ALA-D-ALA
著者	Dominguez-Gil, T, Acebron, I, Hermoso, J.A.
登録日	2015-07-23
公開日	2016-10-12
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (2.8 Å)
主引用文献	Activation by Allostery in Cell-Wall Remodeling by a Modular Membrane-Bound Lytic Transglycosylase from Pseudomonas aeruginosa. Structure, 24, 2016

5AA1

Crystal structure of MltF from Pseudomonas aeruginosa in complex with NAG-anhNAM-pentapeptide
分子名称:	CHLORIDE ION, MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F, N-ACETYLGLUCOSAMINE-1,6-ANHYDRO-N-ACETYLMURAMIC ACID L-ALA-D-GLU-M-DAP-D-ALA-D-ALA
著者	Dominguez-Gil, T, Acebron, I, Hermoso, J.A.
登録日	2015-07-23
公開日	2016-10-12
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (2.89 Å)
主引用文献	Activation by Allostery in Cell-Wall Remodeling by a Modular Membrane-Bound Lytic Transglycosylase from Pseudomonas aeruginosa. Structure, 24, 2016

4K91

Crystal structure of Penicillin-Binding Protein 5 (PBP5) from Pseudomonas aeruginosa in apo state
分子名称:	D-ala-D-ala-carboxypeptidase, SUCCINIC ACID
著者	Smith, J, Toth, M, Vakulenko, S, Mobashery, S, Chen, Y.
登録日	2013-04-19
公開日	2013-09-25
最終更新日	2024-02-28
実験手法	X-RAY DIFFRACTION (2.05 Å)
主引用文献	Structural analysis of the role of Pseudomonas aeruginosa penicillin-binding protein 5 in beta-lactam resistance. Antimicrob.Agents Chemother., 57, 2013

6FNQ

Ergothioneine-biosynthetic methyltransferase EgtD in complex with N,N,N-trimethylhistidine (hercynine)
分子名称:	GLYCEROL, Histidine N-alpha-methyltransferase, MAGNESIUM ION, ...
著者	Vit, A, Blankenfeldt, W, Seebeck, F.P.
登録日	2018-02-05
公開日	2018-06-13
最終更新日	2024-01-17
実験手法	X-RAY DIFFRACTION (1.75 Å)
主引用文献	Inhibition and Regulation of the Ergothioneine Biosynthetic Methyltransferase EgtD. ACS Chem. Biol., 13, 2018

4QR5

Brd4 Bromodomain 1 complex with its novel inhibitors
分子名称:	Bromodomain-containing protein 4, N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide
著者	Xiong, B, Cao, D.Y, Chen, T.T, Xu, Y.C.
登録日	2014-06-30
公開日	2015-07-01
最終更新日	2024-03-20
実験手法	X-RAY DIFFRACTION (1.41 Å)
主引用文献	Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization J.Med.Chem., 58, 2015

4LWF

Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ3
分子名称:	4-(5-amino-1,2-oxazol-3-yl)-6-(propan-2-yl)benzene-1,3-diol, Heat shock protein HSP 90-alpha
著者	Li, J, Shi, F, Xiong, B, He, J.
登録日	2013-07-27
公開日	2014-07-30
最終更新日	2023-11-08
実験手法	X-RAY DIFFRACTION (1.75 Å)
主引用文献	Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors. Eur.J.Med.Chem., 87, 2014

4LWH

Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ5
分子名称:	Heat shock protein HSP 90-alpha, N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide
著者	Li, J, Shi, F, Xiong, B, He, J.
登録日	2013-07-27
公開日	2014-07-30
最終更新日	2023-11-08
実験手法	X-RAY DIFFRACTION (1.7 Å)
主引用文献	Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors. Eur.J.Med.Chem., 87, 2014

4LWG

Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ4
分子名称:	1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone, Heat shock protein HSP 90-alpha
著者	Li, J, Shi, F, Xiong, B, He, J.
登録日	2013-07-27
公開日	2014-07-30
最終更新日	2023-11-08
実験手法	X-RAY DIFFRACTION (1.599 Å)
主引用文献	Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors. Eur.J.Med.Chem., 87, 2014

8G63

Ralimetinib (LY2228820) in complex with wild type EGFR
分子名称:	Epidermal growth factor receptor, ralimetinib
著者	Chitnis, S.P, Heppner, D.E.
登録日	2023-02-14
公開日	2023-10-11
最終更新日	2024-04-24
実験手法	X-RAY DIFFRACTION (2.5 Å)
主引用文献	Inhibition of a lower potency target drives the anticancer activity of a clinical p38 inhibitor. Cell Chem Biol, 30, 2023

7TAI

Structure of STEAP2 in complex with ligands
分子名称:	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, CHOLESTEROL, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者	Wang, L, Chen, K.H, Zhou, M.
登録日	2021-12-20
公開日	2023-01-25
最終更新日	2024-02-07
実験手法	ELECTRON MICROSCOPY (3.2 Å)
主引用文献	Mechanism of stepwise electron transfer in six-transmembrane epithelial antigen of the prostate (STEAP) 1 and 2. Elife, 12, 2023

1B53

NMR STRUCTURE OF HUMAN MIP-1A D26A, MINIMIZED AVERAGE STRUCTURE
分子名称:	MIP-1A
著者	Waltho, J.P, Higgins, L.D, Craven, C.J, Tan, P, Dudgeon, T.
登録日	1999-01-11
公開日	1999-07-22
最終更新日	2021-11-03
実験手法	SOLUTION NMR
主引用文献	Identification of amino acid residues critical for aggregation of human CC chemokines macrophage inflammatory protein (MIP)-1alpha, MIP-1beta, and RANTES. Characterization of active disaggregated chemokine variants. J.Biol.Chem., 274, 1999

1B50

NMR STRUCTURE OF HUMAN MIP-1A D26A, 10 STRUCTURES
分子名称:	MIP-1A
著者	Waltho, J.P, Higgins, L.D, Craven, C.J, Tan, P, Dudgeon, T.
登録日	1999-01-11
公開日	1999-07-22
最終更新日	2021-11-03
実験手法	SOLUTION NMR
主引用文献	Identification of amino acid residues critical for aggregation of human CC chemokines macrophage inflammatory protein (MIP)-1alpha, MIP-1beta, and RANTES. Characterization of active disaggregated chemokine variants. J.Biol.Chem., 274, 1999

8FUI

HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group
分子名称:	ACETATE ION, CHLORIDE ION, FORMIC ACID, ...
著者	Wang, Y.-F, Wong-Sam, A.E, Ghosh, A.K, Weber, I.T.
登録日	2023-01-17
公開日	2023-05-24
最終更新日	2024-05-22
実験手法	X-RAY DIFFRACTION (1.25 Å)
主引用文献	Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation. Eur.J.Med.Chem., 255, 2023

8FUJ

HIV-1 wild type protease with GRL-03419A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group and 3,5-difluorophenylmethyl as the P1 group
分子名称:	CHLORIDE ION, FORMIC ACID, GLYCEROL, ...
著者	Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T.
登録日	2023-01-17
公開日	2023-05-24
最終更新日	2024-05-22
実験手法	X-RAY DIFFRACTION (1.12 Å)
主引用文献	Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation. Eur.J.Med.Chem., 255, 2023

7CZL

Structural insights into a dimeric Psb27-photosystem II complex from a cyanobacterium Thermosynechococcus vulcanus
分子名称:	(1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY)METHYL]ETHYL PALMITATE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ...
著者	Pi, X, Huang, G, Xiao, Y.
登録日	2020-09-09
公開日	2021-01-20
最終更新日	2021-02-10
実験手法	ELECTRON MICROSCOPY (3.78 Å)
主引用文献	Structural insights into a dimeric Psb27-photosystem II complex from a cyanobacterium Thermosynechococcus vulcanus . Proc.Natl.Acad.Sci.USA, 118, 2021

4LWI

Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ6
分子名称:	Heat shock protein HSP 90-alpha, N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
著者	Li, J, Shi, F, Xiong, B, He, J.
登録日	2013-07-27
公開日	2014-07-30
最終更新日	2023-11-08
実験手法	X-RAY DIFFRACTION (1.7 Å)
主引用文献	Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors. Eur.J.Med.Chem., 87, 2014

4LWE

Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ2
分子名称:	Heat shock protein HSP 90-alpha, N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
著者	Li, J, Shi, F, Xiong, B, He, J.
登録日	2013-07-27
公開日	2014-07-30
最終更新日	2023-11-08
実験手法	X-RAY DIFFRACTION (1.5 Å)
主引用文献	Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors. Eur.J.Med.Chem., 87, 2014

5AA4

Crystal structure of MltF from Pseudomonas aeruginosa in complex with cell-wall tetrapeptide
分子名称:	MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F, [6-[[(2~{R})-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-6-oxidanylidene-5-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(2~{S})-2-[[(2~{R})-2-oxidanylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]azanium
著者	Dominguez-Gil, T, Acebron, I, Hermoso, J.A.
登録日	2015-07-23
公開日	2016-10-12
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (2.4 Å)
主引用文献	Activation by Allostery in Cell-Wall Remodeling by a Modular Membrane-Bound Lytic Transglycosylase from Pseudomonas aeruginosa. Structure, 24, 2016

4L8Z

Crystal structure of Human Hsp90 with RL1
分子名称:	Heat shock protein HSP 90-alpha, [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone
著者	Li, J, Ren, J, Yang, M, Xiong, B, He, J.
登録日	2013-06-18
公開日	2014-06-18
最終更新日	2023-11-08
実験手法	X-RAY DIFFRACTION (1.703 Å)
主引用文献	Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization Bioorg.Med.Chem.Lett., 24, 2014

4L91

Crystal structure of Human Hsp90 with X29
分子名称:	4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol, Heat shock protein HSP 90-alpha
著者	Li, J, Ren, J, Yang, M, Xiong, B, He, J.
登録日	2013-06-18
公開日	2014-06-18
最終更新日	2023-11-08
実験手法	X-RAY DIFFRACTION (1.75 Å)
主引用文献	Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization Bioorg.Med.Chem.Lett., 24, 2014

4L94

Crystal structure of Human Hsp90 with S46
分子名称:	(4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone, Heat shock protein HSP 90-alpha
著者	Li, J, Ren, J, Yang, M, Xiong, B, He, J.
登録日	2013-06-18
公開日	2014-06-18
最終更新日	2023-11-08
実験手法	X-RAY DIFFRACTION (1.649 Å)
主引用文献	Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization Bioorg.Med.Chem.Lett., 24, 2014

6CRU

CryoEM structure of human enterovirus D68 emptied particle (pH 7.2 and 4 degrees Celsius)
分子名称:	viral protein 1, viral protein 2, viral protein 3
著者	Liu, Y, Rossmann, M.G.
登録日	2018-03-19
公開日	2018-12-19
最終更新日	2024-03-13
実験手法	ELECTRON MICROSCOPY (3.32 Å)
主引用文献	Molecular basis for the acid-initiated uncoating of human enterovirus D68. Proc. Natl. Acad. Sci. U.S.A., 115, 2018

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