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5NBA
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BU of 5nba by Molmil
Complement factor D in complex with the inhibitor (2S,4R)-4-Fluoro-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]
分子名称: (2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D
著者Mac Sweeney, A, Ostermann, N.
登録日2017-03-01
公開日2017-06-28
最終更新日2017-07-26
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NB6
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BU of 5nb6 by Molmil
Complement factor D in complex with the inhibitor (2S,4S)-4-Amino-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]
分子名称: (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D
著者Mac Sweeney, A, Ostermann, N.
登録日2017-03-01
公開日2017-06-28
最終更新日2017-07-26
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NAT
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BU of 5nat by Molmil
Complement factor D in complex with the inhibitor (S)-Pyrrolidine-1,2-dicarboxylic acid 1-[(1-methyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]
分子名称: (2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D, GLYCEROL
著者Mac Sweeney, A, Ostermann, N.
登録日2017-02-28
公開日2018-03-21
最終更新日2019-10-02
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J.Med.Chem., 60, 2017
5BTU
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BU of 5btu by Molmil
The structure of Diels-Alderase PyrI4 in the biosynthetic pathway of pyrroindomycins
分子名称: DI(HYDROXYETHYL)ETHER, GLYCEROL, PyrI4
著者Pan, L, Guo, Y, Liu, J.
登録日2015-06-03
公開日2016-02-24
最終更新日2016-03-30
実験手法X-RAY DIFFRACTION (2.503 Å)
主引用文献Enzyme-Dependent [4 + 2] Cycloaddition Depends on Lid-like Interaction of the N-Terminal Sequence with the Catalytic Core in PyrI4
Cell Chem Biol, 23, 2016
6U28
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BU of 6u28 by Molmil
Crystal structure of 1918 NS1-ED W187A in complex with the p85-beta-iSH2 domain of human PI3K
分子名称: Non-structural protein 1, Phosphatidylinositol 3-kinase regulatory subunit beta
著者Cho, J.H, Zhao, B, Savage, N, Li, P.
登録日2019-08-19
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Molecular recognition of a host protein by NS1 of pandemic and seasonal influenza A viruses.
Proc.Natl.Acad.Sci.USA, 117, 2020
5ZTM
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BU of 5ztm by Molmil
Crystal structure of MLE dsRBDs in complex with roX2 (R2H1)
分子名称: Dosage compensation regulator, non-coding mRNA sequence roX2
著者Lv, M.Q, Tang, Y.J.
登録日2018-05-04
公開日2019-03-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.899 Å)
主引用文献Structural insights reveal the specific recognition of roX RNA by the dsRNA-binding domains of the RNA helicase MLE and its indispensable role in dosage compensation in Drosophila.
Nucleic Acids Res., 47, 2019
6AJ2
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BU of 6aj2 by Molmil
The structure of ICAM-5 triggered Enterovirus D68 virus A-particle
分子名称: Capsid protein VP1, Capsid protein VP2, Capsid protein VP3
著者Zheng, Q.B, Zhu, R, Xu, L.F, He, M.Z, Yan, X.D, Cheng, T, Li, S.W.
登録日2018-08-26
公開日2018-11-07
最終更新日2024-05-29
実験手法ELECTRON MICROSCOPY (4 Å)
主引用文献Atomic structures of enterovirus D68 in complex with two monoclonal antibodies define distinct mechanisms of viral neutralization
Nat Microbiol, 4, 2019
4XT9
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BU of 4xt9 by Molmil
RORgamma (263-509) complexed with GSK2435341A and SRC2
分子名称: LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN, N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide, Nuclear receptor ROR-gamma, ...
著者Wang, Y, Ma, Y.
登録日2015-01-23
公開日2015-08-12
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Discovery of N-(4-aryl-5-aryloxy-thiazol-2-yl)-amides as potent ROR gamma t inverse agonists
Bioorg.Med.Chem., 23, 2015
6WWB
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BU of 6wwb by Molmil
Crystal Structure of the second bromodomain of human BRD2 in complex with the compound 3b
分子名称: 1,2-ETHANEDIOL, 2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-((1-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)butyl)-1H-1,2,3-triazol-4-yl)methyl)acetamide, Bromodomain-containing protein 2
著者White, S.W, Yun, M.
登録日2020-05-08
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Phenyl-Glutarimides: Alternative Cereblon Binders for the Design of PROTACs.
Angew.Chem.Int.Ed.Engl., 60, 2021
6ZZJ
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BU of 6zzj by Molmil
Crystal structure of the catalytic domain of Corynebacterium glutamicum acetyltransferase AceF (E2p) in complex with oxidized CoA.
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex, OXIDIZED COENZYME A
著者Bruch, E.M, Lexa-Sapart, N, Bellinzoni, M.
登録日2020-08-04
公開日2021-08-18
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Actinobacteria challenge the paradigm: A unique protein architecture for a well-known, central metabolic complex.
Proc.Natl.Acad.Sci.USA, 118, 2021
6ZZN
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BU of 6zzn by Molmil
Crystal structure of the cubic catalytic core of the Mycobacterium tuberculosis branched-chain alphaketoacid acyltransferase component (E2b).
分子名称: ACETATE ION, Dihydrolipoyllysine-residue acyltransferase component of branched-chain alpha-ketoacid dehydrogenase complex, IMIDAZOLE
著者Vilela, P, Bellinzoni, M.
登録日2020-08-04
公開日2021-08-18
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Actinobacteria challenge the paradigm: A unique protein architecture for a well-known, central metabolic complex.
Proc.Natl.Acad.Sci.USA, 118, 2021
6ZZK
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BU of 6zzk by Molmil
Crystal structure of the catalytic domain of C. glutamicum AceF (E2p) in ternary complex with CoA and dihydrolipoamide.
分子名称: 6,8-DIMERCAPTO-OCTANOIC ACID AMIDE, COENZYME A, Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex
著者Bruch, E.M, Bellinzoni, M.
登録日2020-08-04
公開日2021-08-18
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Actinobacteria challenge the paradigm: A unique protein architecture for a well-known, central metabolic complex.
Proc.Natl.Acad.Sci.USA, 118, 2021
6ZZM
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BU of 6zzm by Molmil
Crystal structure of the catalytic domain of Corynebacterium mustelae predicted acetyltransferase AceF (E2p).
分子名称: COENZYME A, Dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase complex
著者Bruch, E.M, Bellinzoni, M.
登録日2020-08-04
公開日2021-08-18
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Actinobacteria challenge the paradigm: A unique protein architecture for a well-known, central metabolic complex.
Proc.Natl.Acad.Sci.USA, 118, 2021
6ZZI
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BU of 6zzi by Molmil
Crystal structure of the catalyic domain of Corynebacterium glutamicum acetyltransferase AceF (E2p).
分子名称: Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex
著者Bruch, E.M, Lexa-Sapart, N, Bellinzoni, M.
登録日2020-08-04
公開日2021-08-18
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.932 Å)
主引用文献Actinobacteria challenge the paradigm: A unique protein architecture for a well-known, central metabolic complex.
Proc.Natl.Acad.Sci.USA, 118, 2021
7F7W
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BU of 7f7w by Molmil
JAK2-JH2
分子名称: 2-((1-(2-fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol, Tyrosine-protein kinase JAK2
著者Niu, L.
登録日2021-06-30
公開日2022-03-30
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Preclinical studies of Flonoltinib Maleate, a novel JAK2/FLT3 inhibitor, in treatment of JAK2 V617F -induced myeloproliferative neoplasms.
Blood Cancer J, 12, 2022
4NIE
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BU of 4nie by Molmil
Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with small molecule ligand
分子名称: 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE, N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide, Nuclear receptor ROR-gamma, ...
著者Ma, Y.L, Yang, L.Q.
登録日2013-11-06
公開日2013-12-11
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Discovery of Tertiary Amine and Indole Derivatives as Potent ROR gamma t Inverse Agonists.
Acs Med.Chem.Lett., 5, 2014
7KFA
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BU of 7kfa by Molmil
PCSK9 in complex with PCSK9i a 13mer cyclic peptide LDLR disruptor
分子名称: 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, CALCIUM ION, Proprotein convertase subtilisin/kexin type 9, ...
著者Chopra, R, Xu, M, Spraggon, G.
登録日2020-10-13
公開日2021-11-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Identification of a PCSK9-LDLR disruptor peptide with in vivo function.
Cell Chem Biol, 29, 2022
7KEV
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BU of 7kev by Molmil
PCSK9 in complex with a cyclic peptide LDLR disruptor
分子名称: CALCIUM ION, Proprotein convertase subtilisin/kexin type 9, Proprotein convertase subtilisin/kexin type 9 Propeptide, ...
著者Spraggon, G, Chopra, R.
登録日2020-10-12
公開日2021-11-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Identification of a PCSK9-LDLR disruptor peptide with in vivo function.
Cell Chem Biol, 29, 2022
7PAD
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BU of 7pad by Molmil
The crystal structure of DW-0254 in complex with PDE6D
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, NICKEL (II) ION, ...
著者Beaumont, E, Williams, D.
登録日2021-07-29
公開日2022-06-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Validation of a small molecule inhibitor of PDE6D-RAS interaction with favorable anti-leukemic effects.
Blood Cancer J, 12, 2022
7PAC
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BU of 7pac by Molmil
The crystal structure of PDE6D in the apo state
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, NICKEL (II) ION, Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta
著者Beaumont, E, Williams, D.
登録日2021-07-29
公開日2022-06-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Validation of a small molecule inhibitor of PDE6D-RAS interaction with favorable anti-leukemic effects.
Blood Cancer J, 12, 2022
7PAE
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BU of 7pae by Molmil
The crystal structure of Deltarasin in complex with PDE6D
分子名称: ACETIC ACID, Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta, deltarasin
著者Beaumont, E, Williams, D.
登録日2021-07-29
公開日2022-06-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Validation of a small molecule inhibitor of PDE6D-RAS interaction with favorable anti-leukemic effects.
Blood Cancer J, 12, 2022
6CDE
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BU of 6cde by Molmil
Cryo-EM structure at 3.8 A resolution of vaccine-elicited antibody vFP20.01 in complex with HIV-1 Env BG505 DS-SOSIP, and antibodies VRC03 and PGT122
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, Glycoprotein 120, ...
著者Acharya, P, Xu, K, Liu, K, Carragher, B, Potter, C.S, Kwong, P.D.
登録日2018-02-08
公開日2018-05-16
最終更新日2020-07-29
実験手法ELECTRON MICROSCOPY (3.8 Å)
主引用文献Epitope-based vaccine design yields fusion peptide-directed antibodies that neutralize diverse strains of HIV-1.
Nat. Med., 24, 2018
6CDO
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BU of 6cdo by Molmil
Structure of vaccine-elicited HIV-1 neutralizing antibody vFP16.02 in complex with HIV-1 fusion peptide residue 512-519
分子名称: HIV-1 fusion peptide 512-519, SULFATE ION, vFP16.02 Fab heavy chain, ...
著者Xu, K, Liu, K, Kwong, P.D.
登録日2018-02-08
公開日2018-05-16
最終更新日2018-06-20
実験手法X-RAY DIFFRACTION (2.099 Å)
主引用文献Epitope-based vaccine design yields fusion peptide-directed antibodies that neutralize diverse strains of HIV-1.
Nat. Med., 24, 2018
6CDP
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BU of 6cdp by Molmil
Vaccine-elicited HIV-1 neutralizing antibody vFP20.01 in complex with HIV-1 fusion peptide residue 512-519
分子名称: HIV-1 fusion peptide 512-519, SULFATE ION, vFP20.01 Fab heavy chain, ...
著者Xu, K, Liu, K, Kwong, P.D.
登録日2018-02-08
公開日2018-05-16
最終更新日2018-06-20
実験手法X-RAY DIFFRACTION (2.456 Å)
主引用文献Epitope-based vaccine design yields fusion peptide-directed antibodies that neutralize diverse strains of HIV-1.
Nat. Med., 24, 2018
6CDI
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BU of 6cdi by Molmil
Cryo-EM structure at 3.6 A resolution of vaccine-elicited antibody vFP16.02 in complex with HIV-1 Env BG505 DS-SOSIP, and antibodies VRC03 and PGT122
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, Glycoprotein 120, ...
著者Acharya, P, Xu, K, Liu, K, Carragher, B, Potter, C.S, Kwong, P.D.
登録日2018-02-08
公開日2018-05-16
最終更新日2020-07-29
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献Epitope-based vaccine design yields fusion peptide-directed antibodies that neutralize diverse strains of HIV-1.
Nat. Med., 24, 2018

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