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9IIA
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BU of 9iia by Molmil
Crystal structure of the free histidine prenyltransferase FunA
分子名称: 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, Dimethylallyl tryptophan synthase GliD1, METHOXY-ETHOXYL, ...
著者Chen, X, Liu, Z, Dai, S, Zou, Y.
登録日2024-06-19
公開日2024-12-11
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Discovery, Characterization and Engineering of the Free l-Histidine C4 -Prenyltransferase.
J.Am.Chem.Soc., 146, 2024
9DZV
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BU of 9dzv by Molmil
Cryo-EM structure of the C. neoformans lipid flippase Apt1-Cdc50 in the E1 state
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, MAGNESIUM ION, ...
著者Duan, H.D, Li, H.
登録日2024-10-17
公開日2025-02-05
実験手法ELECTRON MICROSCOPY (3.27 Å)
主引用文献Butyrolactol A is a phospholipid flippase inhibitor that potentiates the bioactivity of caspofungin against resistant fungi.
Biorxiv, 2025
9DZU
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BU of 9dzu by Molmil
Cryo-EM structure of the C. neoformans lipid flippase Apt1-Cdc50 bound with butyrolactol A in the E2P state
分子名称: (3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,8E,10E,14E,16Z)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraen-1-yl]oxolan-2-one, 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Duan, H.D, Li, H.
登録日2024-10-17
公開日2025-02-05
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (2.72 Å)
主引用文献Butyrolactol A is a phospholipid flippase inhibitor that potentiates the bioactivity of caspofungin against resistant fungi.
Biorxiv, 2025
8IGN
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BU of 8ign by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with RAY1216
分子名称: (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S},3~{R})-4-(cyclopentylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide, 3C-like proteinase nsp5
著者Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X.
登録日2023-02-21
公開日2023-04-05
最終更新日2025-04-02
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir.
Nat Microbiol, 9, 2024
8IGO
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BU of 8igo by Molmil
Crystal structure of apo SARS-CoV-2 main protease
分子名称: 3C-like proteinase nsp5
著者Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X.
登録日2023-02-21
公開日2023-04-05
最終更新日2024-04-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir.
Nat Microbiol, 9, 2024
8WIU
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BU of 8wiu by Molmil
Bromodomain and Extra-terminal Domain (BET) BRD4
分子名称: 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine, Isoform C of Bromodomain-containing protein 4
著者Cao, D, Zhiyan, D, Xiong, B.
登録日2023-09-25
公開日2024-01-03
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Discovery of a brain-permeable bromodomain and extra terminal domain (BET) inhibitor with selectivity for BD1 for the treatment of multiple sclerosis.
Eur.J.Med.Chem., 265, 2023
4RXZ
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BU of 4rxz by Molmil
Crystal Structure of MDMX phosporylated Tyr99 in complex with a 12-mer peptide
分子名称: 12-MER PEPTIDE INHIBITOR, Protein Mdm4
著者Pazgier, M, Gohain, N, Tolbert, W.D.
登録日2014-12-12
公開日2015-07-22
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structural basis of how stress-induced MDMX phosphorylation activates p53.
Oncogene, 35, 2016
6KPT
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BU of 6kpt by Molmil
Crystal Structure of Acyl-CoA Dehydrogenase FadE5 from Mycobacteria smegmatis
分子名称: Acyl-CoA dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE
著者Liu, X, Chen, X.B.
登録日2019-08-16
公開日2020-07-01
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.963 Å)
主引用文献Structural basis for the broad substrate specificity of two acyl-CoA dehydrogenases FadE5 from mycobacteria.
Proc.Natl.Acad.Sci.USA, 117, 2020
6KSE
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BU of 6kse by Molmil
Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria tuberculosisin complex with C18CoA
分子名称: Acyl-CoA dehydrogenase FadE5, FLAVIN-ADENINE DINUCLEOTIDE, STEAROYL-COENZYME A
著者Liu, X, Chen, X.B.
登録日2019-08-23
公開日2020-07-01
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.998 Å)
主引用文献Structural basis for the broad substrate specificity of two acyl-CoA dehydrogenases FadE5 from mycobacteria.
Proc.Natl.Acad.Sci.USA, 117, 2020
6KRI
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Crystal Structure of Acyl-CoA Dehydrogenase FadE5 from Mycobacteria smegmatis with product released
分子名称: Acyl-CoA dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION
著者Liu, X, Chen, X.B.
登録日2019-08-21
公開日2020-07-01
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.604 Å)
主引用文献Structural basis for the broad substrate specificity of two acyl-CoA dehydrogenases FadE5 from mycobacteria.
Proc.Natl.Acad.Sci.USA, 117, 2020
6KSA
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BU of 6ksa by Molmil
Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis in complex with C18CoA
分子名称: Acyl-CoA dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, ...
著者Liu, X, Chen, X.B.
登録日2019-08-23
公開日2020-07-01
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.768 Å)
主引用文献Structural basis for the broad substrate specificity of two acyl-CoA dehydrogenases FadE5 from mycobacteria.
Proc.Natl.Acad.Sci.USA, 117, 2020
6KS9
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BU of 6ks9 by Molmil
Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis
分子名称: Acyl-CoA dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION
著者Liu, X, Chen, X.B.
登録日2019-08-23
公開日2020-07-01
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.001 Å)
主引用文献Structural basis for the broad substrate specificity of two acyl-CoA dehydrogenases FadE5 from mycobacteria.
Proc.Natl.Acad.Sci.USA, 117, 2020
8Y5W
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BU of 8y5w by Molmil
human NaS1 intermediate state 2
分子名称: SODIUM ION, SULFATE ION, Solute carrier family 13 member 1
著者Zhang, S.S.
登録日2024-02-01
公開日2025-01-22
実験手法ELECTRON MICROSCOPY (2.73 Å)
主引用文献Structural basis for the reaction cycle and transport mechanism of human Na + -sulfate cotransporter NaS1 (SLC13A1).
Sci Adv, 10, 2024
8Y5Z
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human NaS1 inward state
分子名称: SODIUM ION, SULFATE ION, Solute carrier family 13 member 1
著者Zhang, S.S.
登録日2024-02-01
公開日2025-01-22
実験手法ELECTRON MICROSCOPY (3.35 Å)
主引用文献Structural basis for the reaction cycle and transport mechanism of human Na + -sulfate cotransporter NaS1 (SLC13A1).
Sci Adv, 10, 2024
8Y5Y
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BU of 8y5y by Molmil
human NaS1 outward state
分子名称: SULFATE ION, Solute carrier family 13 member 1
著者Zhang, S.S.
登録日2024-02-01
公開日2025-01-22
実験手法ELECTRON MICROSCOPY (3.3 Å)
主引用文献Structural basis for the reaction cycle and transport mechanism of human Na + -sulfate cotransporter NaS1 (SLC13A1).
Sci Adv, 10, 2024
8Y5X
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BU of 8y5x by Molmil
human NaS1 intermediate state 3
分子名称: SODIUM ION, SULFATE ION, Solute carrier family 13 member 1
著者Zhang, S.S.
登録日2024-02-01
公開日2025-01-22
実験手法ELECTRON MICROSCOPY (3.25 Å)
主引用文献Structural basis for the reaction cycle and transport mechanism of human Na + -sulfate cotransporter NaS1 (SLC13A1).
Sci Adv, 10, 2024
4DUM
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BU of 4dum by Molmil
Co-crystal structure of eIF4E with inhibitor
分子名称: (4-{7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-6,7-dihydro-1H-purin-8-yl}phenyl)phosphonic acid, 1,2-ETHANEDIOL, Eukaryotic translation initiation factor 4E
著者Min, X, Johnstone, S, Walker, N, Wang, Z.
登録日2012-02-22
公開日2012-04-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Structure-Guided Design, Synthesis, and Evaluation of Guanine-Derived Inhibitors of the eIF4E mRNA-Cap Interaction.
J.Med.Chem., 55, 2012
4DT6
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BU of 4dt6 by Molmil
Co-crystal structure of eIF4E with inhibitor
分子名称: 1,2-ETHANEDIOL, 7-[2-(4-chlorophenoxy)ethyl]guanosine 5'-(dihydrogen phosphate), Eukaryotic translation initiation factor 4E, ...
著者Min, X, Johnstone, S, Walker, N, Wang, Z.
登録日2012-02-20
公開日2012-04-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure-Guided Design, Synthesis, and Evaluation of Guanine-Derived Inhibitors of the eIF4E mRNA-Cap Interaction.
J.Med.Chem., 55, 2012
8JZS
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BU of 8jzs by Molmil
Outward-facing SLC15A4 dimer
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, SLC15A4-TSLAA/EGPF tag protein
著者Zhang, S.S, Chen, X.D, Xie, M.
登録日2023-07-06
公開日2023-09-27
最終更新日2025-05-28
実験手法ELECTRON MICROSCOPY (2.95 Å)
主引用文献Structural basis for recruitment of TASL by SLC15A4 in human endolysosomal TLR signaling.
Nat Commun, 14, 2023
8JZU
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BU of 8jzu by Molmil
SLC15A4_TASL complex
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, SLC15A4-TSLAA/EGPF tag protein, TLR adapter-Green fluorescent protein
著者Zhang, S.S, Chen, X.D, Xie, M.
登録日2023-07-06
公開日2023-09-27
最終更新日2025-05-28
実験手法ELECTRON MICROSCOPY (3.05 Å)
主引用文献Structural basis for recruitment of TASL by SLC15A4 in human endolysosomal TLR signaling.
Nat Commun, 14, 2023
8JZR
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BU of 8jzr by Molmil
Outward_facing SLC15A4 monomer
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, SLC15A4-ALFA tag-SLC15A4-twin-strep tag fusion protein
著者Zhang, S.S, Chen, X.D, Xie, M.
登録日2023-07-06
公開日2023-09-27
最終更新日2025-05-28
実験手法ELECTRON MICROSCOPY (3.25 Å)
主引用文献Structural basis for recruitment of TASL by SLC15A4 in human endolysosomal TLR signaling.
Nat Commun, 14, 2023
6J67
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BU of 6j67 by Molmil
Crystal structure of the compound 34 in a complex with TRF2
分子名称: 3FB-PHE-B8R-LEU-5XU-PRO, Telomeric repeat-binding factor 2
著者Chen, Y, Yang, Y, Lei, M.
登録日2019-01-14
公開日2019-02-13
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Cyclic Peptidic Mimetics of Apollo Peptides Targeting Telomeric Repeat Binding Factor 2 (TRF2) and Apollo Interaction.
ACS Med Chem Lett, 9, 2018
8XLO
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BU of 8xlo by Molmil
FGFR1 kinase domain with a dual-warhead covalent inhibitor CXF-007
分子名称: CXF007, Fibroblast growth factor receptor 1, SULFATE ION
著者Chen, X.J, Chen, Y.H.
登録日2023-12-26
公開日2024-03-27
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Design, synthesis, and biological evaluation of selective covalent inhibitors of FGFR4.
Eur.J.Med.Chem., 268, 2024
8XLQ
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BU of 8xlq by Molmil
FGFR4 kinase domain with a dual-warhead covalent inhibitor CXF-007
分子名称: CXF007, Fibroblast growth factor receptor 4, SULFATE ION
著者Chen, X.J, Chen, Y.H.
登録日2023-12-26
公開日2024-03-27
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Design, synthesis, and biological evaluation of selective covalent inhibitors of FGFR4.
Eur.J.Med.Chem., 268, 2024
8WNG
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BU of 8wng by Molmil
Crystal structure of H. pylori isoleucyl-tRNA synthetase (HpIleRS) in complex with Ile
分子名称: ACETATE ION, GLYCEROL, ISOLEUCINE, ...
著者Guo, Y, Li, S, Zhang, T.
登録日2023-10-05
公開日2024-02-14
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Structural basis for substrate and antibiotic recognition by Helicobacter pylori isoleucyl-tRNA synthetase.
Febs Lett., 598, 2024

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