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8DG6
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Scaffold Hopping via Ring Opening Enables Identification of Acyclic Compounds as New Complement Factor D Inhibitors
分子名称: 1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide, Complement factor D
著者Raman, K, Babu, Y.S.
登録日2022-06-23
公開日2022-11-02
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.986 Å)
主引用文献Scaffold hopping via ring opening enables identification of acyclic compounds as new complement Factor D inhibitors.
Bioorg.Med.Chem., 74, 2022
2MXP
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BU of 2mxp by Molmil
Solution structure of NDP52 ubiquitin-binding zinc finger
分子名称: Calcium-binding and coiled-coil domain-containing protein 2, ZINC ION
著者Pan, L, Xie, X.
登録日2015-01-12
公開日2015-11-11
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Molecular basis of ubiquitin recognition by the autophagy receptor CALCOCO2
Autophagy, 11, 2015
6OSY
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BU of 6osy by Molmil
Cryo-EM structure of vaccine-elicited antibody 0PV-a.01 in complex with HIV-1 Env BG505 DS-SOSIP and antibodies VRC03 and PGT122
分子名称: 0PV-a.01 Heavy, 0PV-a.01 Light, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Gorman, J, Kwong, P.D.
登録日2019-05-02
公開日2019-07-24
最終更新日2024-11-06
実験手法ELECTRON MICROSCOPY (4.3 Å)
主引用文献Antibody Lineages with Vaccine-Induced Antigen-Binding Hotspots Develop Broad HIV Neutralization.
Cell, 178, 2019
6OT1
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BU of 6ot1 by Molmil
Cryo-EM structure of vaccine-elicited antibody 0PV-b.01 in complex with HIV-1 Env BG505 DS-SOSIP and antibodies VRC03 and PGT122
分子名称: 0PV-b.01 heavy, 0PV-b.01 light, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Gorman, J, Kwong, P.D.
登録日2019-05-02
公開日2019-08-07
最終更新日2024-11-13
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献Antibody Lineages with Vaccine-Induced Antigen-Binding Hotspots Develop Broad HIV Neutralization.
Cell, 178, 2019
6L5M
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BU of 6l5m by Molmil
Crystal structure of human DEAD-box RNA helicase DDX21 in complex with AMP
分子名称: ADENOSINE MONOPHOSPHATE, Nucleolar RNA helicase 2
著者Chen, Z.J, Hu, X.J, Zhou, Z, Li, J.X.
登録日2019-10-24
公開日2020-06-17
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural Basis of Human Helicase DDX21 in RNA Binding, Unwinding, and Antiviral Signal Activation.
Adv Sci, 7, 2020
7FAT
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BU of 7fat by Molmil
Structure Determination of the RBD-NB1A7
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, nb_1A7
著者Geng, Y, Shi, Z.Z, Li, X.Y, Wang, L, Sun, Z.C, Zhang, H.W, Chen, X.C.
登録日2021-07-07
公開日2022-05-18
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Structural basis of nanobodies neutralizing SARS-CoV-2 variants
Structure, 30, 2022
7FAU
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BU of 7fau by Molmil
Structure Determination of the NB1B11-RBD Complex
分子名称: NB_1B11, Spike protein S1, ZINC ION
著者Shi, Z.Z, Li, X.X, Wang, L, Sun, Z.C, Zhang, H.W, Chen, X.C, Cui, Q.Q, Qiao, H.R, Lan, Z.Y, Zhang, X.
登録日2021-07-07
公開日2022-06-01
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Structural basis of nanobodies neutralizing SARS-CoV-2 variants.
Structure, 30, 2022
6L5L
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BU of 6l5l by Molmil
Crystal structure of human DEAD-box RNA helicase DDX21 at apo state
分子名称: MAGNESIUM ION, Nucleolar RNA helicase 2
著者Chen, Z.J, Hu, X.J, Zhou, Z, Li, J.X.
登録日2019-10-24
公開日2020-06-17
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Structural Basis of Human Helicase DDX21 in RNA Binding, Unwinding, and Antiviral Signal Activation.
Adv Sci, 7, 2020
6L5N
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BU of 6l5n by Molmil
Crystal structure of human DEAD-box RNA helicase DDX21 at post-unwound state
分子名称: MAGNESIUM ION, Nucleolar RNA helicase 2, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Chen, Z.J, Hu, X.J, Zhou, Z, Li, J.X.
登録日2019-10-24
公開日2020-06-17
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.242 Å)
主引用文献Structural Basis of Human Helicase DDX21 in RNA Binding, Unwinding, and Antiviral Signal Activation.
Adv Sci, 7, 2020
6L5O
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BU of 6l5o by Molmil
Crystal structure of human DEAD-box RNA helicase DDX21 at post-hydrolysis state
分子名称: ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ...
著者Chen, Z.J, Hu, X.J, Zhou, Z, Li, J.X.
登録日2019-10-24
公開日2020-06-17
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural Basis of Human Helicase DDX21 in RNA Binding, Unwinding, and Antiviral Signal Activation.
Adv Sci, 7, 2020
9II5
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BU of 9ii5 by Molmil
Crystal structure of human TRIM21 PRYSPRY in complex with compound 1
分子名称: E3 ubiquitin-protein ligase TRIM21, ~{N}-[(1-fluoranylcyclohexyl)methyl]-~{N}-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonyl-benzamide
著者Zhang, L.Y.
登録日2024-06-19
公開日2025-05-07
最終更新日2025-05-28
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Chemically Induced Nuclear Pore Complex Protein Degradation via TRIM21.
Acs Chem.Biol., 20, 2025
2ATH
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BU of 2ath by Molmil
Crystal structure of the ligand binding domain of human PPAR-gamma im complex with an agonist
分子名称: 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID, Peroxisome proliferator activated receptor gamma
著者Mahindroo, N, Huang, C.-F, Wu, S.-Y, Hsieh, H.-P.
登録日2005-08-25
公開日2006-08-25
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Novel indole-based peroxisome proliferator-activated receptor agonists: design, SAR, structural biology, and biological activities
J.Med.Chem., 48, 2005
8I3S
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BU of 8i3s by Molmil
Local CryoEM structure of the SARS-CoV-2 S6P in complex with 7B3 Fab
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain od Fab 7B3, Light chain of Fab 7B3, ...
著者Li, Z, Yu, F, Cao, S, ZHao, H.
登録日2023-01-17
公開日2023-10-04
最終更新日2024-10-30
実験手法ELECTRON MICROSCOPY (3.9 Å)
主引用文献Broadly neutralizing antibodies derived from the earliest COVID-19 convalescents protect mice from SARS-CoV-2 variants challenge.
Signal Transduct Target Ther, 8, 2023
8I3U
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BU of 8i3u by Molmil
Local CryoEM structure of the SARS-CoV-2 S6P in complex with 14B1 Fab
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of Fab 14B1, Light chain of Fab 14B1, ...
著者Li, Z, Yu, F, Cao, S.
登録日2023-01-18
公開日2023-10-04
最終更新日2024-10-16
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献Broadly neutralizing antibodies derived from the earliest COVID-19 convalescents protect mice from SARS-CoV-2 variants challenge.
Signal Transduct Target Ther, 8, 2023
9B97
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BU of 9b97 by Molmil
Crystal structure of the human PAD2 protein bound to small molecule
分子名称: (1P)-N~3'~-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N~3~,N~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ...
著者Byrnes, L.J, Vajdos, F.
登録日2024-04-01
公開日2024-10-09
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Discovery, Characterization, and Structure of a Cell Active PAD2 Inhibitor Acting through a Novel Allosteric Mechanism.
Acs Chem.Biol., 19, 2024
9B96
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BU of 9b96 by Molmil
Crystal structure of the human PAD2 protein bound to inhibitor
分子名称: 1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide, ACETATE ION, CALCIUM ION, ...
著者Byrnes, L.J, Vajdos, F.
登録日2024-04-01
公開日2024-10-09
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Discovery, Characterization, and Structure of a Cell Active PAD2 Inhibitor Acting through a Novel Allosteric Mechanism.
Acs Chem.Biol., 19, 2024
9B98
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BU of 9b98 by Molmil
Crystal structure of the human PAD2 protein bound to small molecule
分子名称: (5P)-N,N-diethyl-2-fluoro-5-(2-[({1-[2-(methylamino)-2-oxoethyl]cyclohexyl}methyl)amino]-6-{methyl[1-(2-methyl-1-phenyl-1H-1,3-benzimidazole-5-carbonyl)piperidin-4-yl]amino}pyrimidin-4-yl)benzamide, ACETATE ION, CALCIUM ION, ...
著者Byrnes, L.J, Vajdos, F.
登録日2024-04-01
公開日2024-10-09
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.003 Å)
主引用文献Discovery, Characterization, and Structure of a Cell Active PAD2 Inhibitor Acting through a Novel Allosteric Mechanism.
Acs Chem.Biol., 19, 2024
5XGK
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BU of 5xgk by Molmil
Crystal structure of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase (AtHPPD) complexed with its substrate 4-hydroxyphenylpyruvate acid (HPPA)
分子名称: (2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid, 4-hydroxyphenylpyruvate dioxygenase, ACETATE ION, ...
著者Yang, G.F, Yang, W.C, Lin, H.Y.
登録日2017-04-14
公開日2018-09-19
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal Structure of 4-Hydroxyphenylpyruvate Dioxygenase in Complex with Substrate Reveals a New Starting Point for Herbicide Discovery.
Res, 2019, 2019
8H6T
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BU of 8h6t by Molmil
Complex structure of CDK2/Cyclin E1 and a potent, selective small molecule inhibitor
分子名称: (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1
著者Ren, X.
登録日2022-10-18
公開日2023-02-22
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.
Acs Med.Chem.Lett., 14, 2023
8H6P
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Complex structure of CDK2/Cyclin E1 and a potent, selective macrocyclic inhibitor
分子名称: (7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1
著者Ren, X.
登録日2022-10-18
公開日2023-02-22
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.
Acs Med.Chem.Lett., 14, 2023
6FC6
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BU of 6fc6 by Molmil
Bik1 CAP-Gly domain with ETF peptide from Bim1
分子名称: Nuclear fusion protein BIK1, Protein BIM1
著者Kumar, A, Stangier, M.M, Steinmetz, M.O.
登録日2017-12-20
公開日2018-04-11
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure-Function Relationship of the Bik1-Bim1 Complex.
Structure, 26, 2018
9JQR
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BU of 9jqr by Molmil
Cryo-EM structure of the Vgamma9Vdelta2 TCR-engaged BTN3A1-BTN3A2-BTN2A1 complex
分子名称: (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Butyrophilin subfamily 2 member A1, ...
著者Zhang, M, Wang, Y.Q, Xiao, J.Y.
登録日2024-09-28
公開日2025-06-18
最終更新日2025-06-25
実験手法ELECTRON MICROSCOPY (3 Å)
主引用文献Structures of butyrophilin multimers reveal a plier-like mechanism for V gamma 9V delta 2 T cell receptor activation.
Immunity, 2025
9JQP
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BU of 9jqp by Molmil
Cryo-EM structure of the HMBPP-primed BTN3A1-BTN3A2-BTN2A1 in complex with agonist antibody TH001
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, BTN3A agonist antibody TH001, variable domain of heavy chain, ...
著者Zhang, M, Wang, Y.Q, Xiao, J.Y.
登録日2024-09-28
公開日2025-06-18
最終更新日2025-06-25
実験手法ELECTRON MICROSCOPY (3.34 Å)
主引用文献Structures of butyrophilin multimers reveal a plier-like mechanism for V gamma 9V delta 2 T cell receptor activation.
Immunity, 2025
9JQ6
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BU of 9jq6 by Molmil
Cryo-EM structure of BTN2A1 in complex with antagonist antibody TH002
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, BTN2A1 antagonist antibody TH002-Fab heavy chain, ...
著者Zhang, M, Wang, Y.Q, Xiao, J.Y.
登録日2024-09-27
公開日2025-06-18
最終更新日2025-06-25
実験手法ELECTRON MICROSCOPY (3.34 Å)
主引用文献Structures of butyrophilin multimers reveal a plier-like mechanism for V gamma 9V delta 2 T cell receptor activation.
Immunity, 2025
9JQQ
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Cryo-EM structure of the HMBPP-primed BTN3A1-BTN3A2-BTN2A1 complex
分子名称: (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Zhang, M, Wang, Y.Q, Xiao, J.Y.
登録日2024-09-28
公開日2025-06-18
最終更新日2025-06-25
実験手法ELECTRON MICROSCOPY (3.26 Å)
主引用文献Structures of butyrophilin multimers reveal a plier-like mechanism for V gamma 9V delta 2 T cell receptor activation.
Immunity, 2025

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