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PDB: 674 件
8EBZ
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BU of 8ebz by Molmil
Crystal Structure of GMPPNP-bound KRAS-G13D mutant at 1.2 Ang resolution
分子名称: Isoform 2B of GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
著者Chan, A.H, Simanshu, D.K.
登録日2022-08-31
公開日2023-06-07
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Reduced dynamic complexity allows structure elucidation of an excited state of KRAS G13D .
Commun Biol, 6, 2023
7MR9
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BU of 7mr9 by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to NC-II-153
分子名称: 1,2-ETHANEDIOL, 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one, Bromodomain-containing protein 4
著者Chan, A, Schonbrunn, E.
登録日2021-05-07
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
7MRG
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BU of 7mrg by Molmil
Crystal structure of the first bromodomain (BD1) of human BRDT bound to NC-II-153
分子名称: 1,2-ETHANEDIOL, 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one, Bromodomain testis-specific protein, ...
著者Chan, A, Schonbrunn, E.
登録日2021-05-07
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
8T4C
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BU of 8t4c by Molmil
Membrane-associated thioredoxin oxidoreductase FetE from Campylobacter jejuni
分子名称: GLYCEROL, SULFATE ION, Thioredoxin oxidoreductase
著者Chan, A.C, Murphy, M.E.
登録日2023-06-09
公開日2023-08-09
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Dissecting components of the Campylobacter jejuni fetMP-fetABCDEF gene cluster in iron scavenging.
Biorxiv, 2023
3NRP
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BU of 3nrp by Molmil
Crystal structure of 'as isolated' uropathogenic E. coli strain F11 FetP recombinantly expressed in the periplasm of E. coli BL21(DE3)
分子名称: Periplasmic protein-probably involved in high-affinity Fe2+ transport
著者Chan, A.C.K, Murphy, M.E.P.
登録日2010-06-30
公開日2011-05-18
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Characterization of a Dipartite Iron Uptake System from Uropathogenic Escherichia coli Strain F11.
J.Biol.Chem., 286, 2011
7MRC
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BU of 7mrc by Molmil
Crystal structure of the first bromodomain (BD1) of human BRDT bound to GXH-II-052
分子名称: 1,2-ETHANEDIOL, Bromodomain testis-specific protein, DIMETHYL SULFOXIDE, ...
著者Chan, A, Schonbrunn, E.
登録日2021-05-07
公開日2022-05-18
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
7MR7
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BU of 7mr7 by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-075
分子名称: 1,2-ETHANEDIOL, 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide, Bromodomain-containing protein 4
著者Chan, A, Schonbrunn, E.
登録日2021-05-07
公開日2022-05-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
7MR8
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BU of 7mr8 by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-076
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid
著者Chan, A, Schonbrunn, E.
登録日2021-05-07
公開日2022-05-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-076
To Be Published
7MRA
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BU of 7mra by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to NC-II-259
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
著者Chan, A, Schonbrunn, E.
登録日2021-05-07
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
5TW3
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BU of 5tw3 by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a Non-nucleoside Inhibitor
分子名称: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
著者Chan, A.H, Anderson, K.S.
登録日2016-11-11
公開日2017-03-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.853 Å)
主引用文献Structural and Preclinical Studies of Computationally Designed Non-Nucleoside Reverse Transcriptase Inhibitors for Treating HIV infection.
Mol. Pharmacol., 91, 2017
5TER
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BU of 5ter by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile (JLJ651), a Non-nucleoside Inhibitor
分子名称: 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
著者Chan, A.H, Anderson, K.S.
登録日2016-09-22
公開日2017-01-11
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Design, Conformation, and Crystallography of 2-Naphthyl Phenyl Ethers as Potent Anti-HIV Agents.
ACS Med Chem Lett, 7, 2016
7MR5
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BU of 7mr5 by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-052
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N,N'-{oxybis[(ethane-2,1-diyl)oxy(1-oxoethane-2,1-diyl)piperidine-1,4-diyl]}bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide}
著者Chan, A, Schonbrunn, E.
登録日2021-05-07
公開日2022-05-18
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
5VQW
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BU of 5vqw by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acrylamide (JLJ685), a Non-nucleoside Inhibitor
分子名称: N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Kudalkar, S.N, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5VQR
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BU of 5vqr by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacrylamide (JLJ684), a Non-nucleoside Inhibitor
分子名称: N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylprop-2-enamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5VQX
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BU of 5vqx by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), a Non-nucleoside Inhibitor
分子名称: N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
2G5G
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BU of 2g5g by Molmil
Cofacial heme binding to ChaN of Campylobacter jejuni
分子名称: PROTOPORPHYRIN IX CONTAINING FE, putative lipoprotein
著者Chan, A.C, Murphy, M.E.
登録日2006-02-22
公開日2006-10-03
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Cofacial Heme Binding is Linked to Dimerization by a Bacterial Heme Transport Protein.
J.Mol.Biol., 362, 2006
5VQT
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BU of 5vqt by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), a Non-nucleoside Inhibitor
分子名称: 2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Czyzyk, D.J, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.556 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5VQV
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BU of 5vqv by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacrylamide (JLJ684), a Non-nucleoside Inhibitor
分子名称: N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5VQQ
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BU of 5vqq by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide (JLJ683), a Non-nucleoside Inhibitor
分子名称: N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5VQY
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BU of 5vqy by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (K103N, Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacrylamide (JLJ684), a Non-nucleoside Inhibitor
分子名称: N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5VQS
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BU of 5vqs by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acrylamide (JLJ685), a Non-nucleoside Inhibitor
分子名称: N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.504 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
7LEJ
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BU of 7lej by Molmil
Crystal structure of the second bromodomain (BD2) of human BRDT bound to Volasertib
分子名称: Bromodomain testis-specific protein, N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide
著者Chan, A, Karim, M.R, Schonbrunn, E.
登録日2021-01-14
公開日2021-07-14
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
7LEL
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BU of 7lel by Molmil
Crystal structure of the second bromodomain (BD2) of human BRDT bound to Bromosporine
分子名称: Bromodomain testis-specific protein, Bromosporine
著者Chan, A, Karim, M.R, Schonbrunn, E.
登録日2021-01-14
公開日2021-07-14
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
6V1H
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BU of 6v1h by Molmil
Crystal structure of the bromodomain of human BRD7 bound to bromosporine
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 7, Bromosporine
著者Chan, A, Karim, M.R, Schonbrunn, E.
登録日2019-11-20
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
6V1L
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Crystal structure of the first bromodomain (BD1) of human BRD4 bound to BI9564
分子名称: 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, Bromodomain-containing protein 4
著者Chan, A, Karim, M.R, Schonbrunn, E.
登録日2019-11-20
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020

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