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6V9N
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BU of 6v9n by Molmil
Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods
分子名称: 4-phenoxybenzene-1-sulfonamide, FORMIC ACID, GLYCEROL, ...
著者Phan, J, Fesik, S.W.
登録日2019-12-13
公開日2020-08-26
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.648 Å)
主引用文献Discovery of Sulfonamide-Derived Agonists of SOS1-Mediated Nucleotide Exchange on RAS Using Fragment-Based Methods.
J.Med.Chem., 63, 2020
5DFN
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BU of 5dfn by Molmil
Structure of Tetrahymena Telomerase P45 C-terminal domain
分子名称: Telomerase associated protein p45
著者Chan, H, Cascio, D, Sawaya, M.R, Feigon, J.
登録日2015-08-27
公開日2015-10-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.382 Å)
主引用文献Structure of Tetrahymena telomerase reveals previously unknown subunits, functions, and interactions.
Science, 350, 2015
6TUK
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BU of 6tuk by Molmil
Crystal structure of Fdr9
分子名称: (R,R)-2,3-BUTANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, Putative oxidoreductase, ...
著者Rodriguez, A, Kluenemann, T, Blankenfeldt, W, Schallmey, A.
登録日2020-01-07
公開日2020-11-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Expression, purification and crystal structure determination of a ferredoxin reductase from the actinobacterium Thermobifida fusca.
Acta Crystallogr.,Sect.F, 76, 2020
6TKA
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BU of 6tka by Molmil
Crystal structure of human O-GlcNAc transferase bound to substrate 7 and a peptide from HCF-1 pro-repeat 2 (11-26)
分子名称: 3-[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]-~{N}-ethyl-propanamide, HCF-1 pro-repeat 2 (11-26), UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, ...
著者Meek, R.W, Davies, G.J.
登録日2019-11-28
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献A Direct Fluorescent Activity Assay for Glycosyltransferases Enables Convenient High-Throughput Screening: Application to O-GlcNAc Transferase.
Angew.Chem.Int.Ed.Engl., 59, 2020
5E8J
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BU of 5e8j by Molmil
Crystal structure of mRNA cap guanine-N7 methyltransferase in complex with RAM
分子名称: GLYCEROL, RNMT-activating mini protein, S-ADENOSYL-L-HOMOCYSTEINE, ...
著者Petit, P, Cowling, V.
登録日2015-10-14
公開日2016-07-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Molecular basis of RNA guanine-7 methyltransferase (RNMT) activation by RAM.
Nucleic Acids Res., 44, 2016
5E8Y
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BU of 5e8y by Molmil
TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN (E431A,R433A,E485A,K488A,R493A,R495A) IN COMPLEX WITH STAUROSPORINE
分子名称: STAUROSPORINE, TGF-beta receptor type-2
著者Sheriff, S.
登録日2015-10-14
公開日2016-05-11
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.
Acta Crystallogr D Struct Biol, 72, 2016
6UWQ
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BU of 6uwq by Molmil
Crystal structure of dihydrofolate reductase from Mycobacterium ulcerans with SDDC-0001565 inhibitor
分子名称: 1,2-ETHANEDIOL, 3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid, Dihydrofolate reductase, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2019-11-05
公開日2020-11-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal structure of dihydrofolate reductase from Mycobacterium ulcerans with SDDC-0001565 inhibitor
to be published
6V1G
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BU of 6v1g by Molmil
Genome-containing AAVrh.10
分子名称: Capsid protein VP1, DNA (5'-D(*CP*A)-3')
著者Mietzsch, M, Agbandje-McKenna, M.
登録日2019-11-20
公開日2019-12-11
最終更新日2024-06-12
実験手法ELECTRON MICROSCOPY (2.98 Å)
主引用文献Comparative Analysis of the Capsid Structures of AAVrh.10, AAVrh.39, and AAV8.
J.Virol., 94, 2020
6UYB
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BU of 6uyb by Molmil
Crystal structure of TEAD2 bound to Compound 1
分子名称: (3R,4R)-1-{3-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ...
著者Noland, C.L, Holden, J.K, Crawford, J.J, Zbieg, J.R, Cunningham, C.N.
登録日2019-11-12
公開日2020-06-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.543 Å)
主引用文献Small Molecule Dysregulation of TEAD Lipidation Induces a Dominant-Negative Inhibition of Hippo Pathway Signaling.
Cell Rep, 31, 2020
6V1T
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BU of 6v1t by Molmil
Empty AAVrh.39 particle
分子名称: Capsid protein VP1
著者Mietzsch, M, Agbandje-McKenna, M.
登録日2019-11-21
公開日2019-12-11
最終更新日2024-03-06
実験手法ELECTRON MICROSCOPY (3.39 Å)
主引用文献Comparative Analysis of the Capsid Structures of AAVrh.10, AAVrh.39, and AAV8.
J.Virol., 94, 2020
6V6A
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BU of 6v6a by Molmil
Inhibitory scaffolding of the ancient MAPK, ERK7
分子名称: 1,2-ETHANEDIOL, Apical Cap Protein 9 (AC9), Mitogen-activated protein kinase
著者Dewangan, P.S, O'Shaughnessy, W.J, Back, P.S, Hu, X, Bradley, P.J, Reese, M.L.
登録日2019-12-04
公開日2020-05-27
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Ancient MAPK ERK7 is regulated by an unusual inhibitory scaffold required forToxoplasmaapical complex biogenesis.
Proc.Natl.Acad.Sci.USA, 117, 2020
6VFH
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BU of 6vfh by Molmil
De novo designed tetrahedral nanoparticle T33_dn10
分子名称: T33_dn10A, T33_dn10B
著者Antanasijevic, A, Ward, A.B.
登録日2020-01-05
公開日2020-08-12
最終更新日2024-03-06
実験手法ELECTRON MICROSCOPY (3.86 Å)
主引用文献Tailored design of protein nanoparticle scaffolds for multivalent presentation of viral glycoprotein antigens.
Elife, 9, 2020
5CWN
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BU of 5cwn by Molmil
Crystal structure of de novo designed helical repeat protein DHR71
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Designed helical repeat protein, TETRAETHYLENE GLYCOL
著者Bhabha, G, Ekiert, D.C.
登録日2015-07-28
公開日2015-12-16
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Exploring the repeat protein universe through computational protein design.
Nature, 528, 2015
5D6H
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BU of 5d6h by Molmil
Crystal structure of CsuC-CsuA/B chaperone-major subunit pre-assembly complex from Csu biofilm-mediating pili of Acinetobacter baumannii
分子名称: CsuA/B, CsuC
著者Pakharukova, N.A, Tuitilla, M, Paavilainen, S, Zavialov, A.
登録日2015-08-12
公開日2015-11-04
最終更新日2015-12-02
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural Insight into Archaic and Alternative Chaperone-Usher Pathways Reveals a Novel Mechanism of Pilus Biogenesis.
Plos Pathog., 11, 2015
6TNR
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BU of 6tnr by Molmil
PI3K delta in complex with N[5(7{2[4(2hydroxypropan2yl)piperidin1 yl]ethoxy}1,3dihydro2benzofuran5yl)2 methoxypyridin3yl]methanesulfonamide
分子名称: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide
著者Convery, M.A, Rowland, P, Henley, Z.A, Barton, N, Down, K.
登録日2019-12-10
公開日2020-01-01
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Optimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target.
J.Med.Chem., 63, 2020
6SAR
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BU of 6sar by Molmil
E coli BepA/YfgC
分子名称: Beta-barrel assembly-enhancing protease, SULFATE ION, ZINC ION
著者Lovering, A.L, Cadby, I.T.
登録日2019-07-17
公開日2020-08-26
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Structure-Function Characterization of the Conserved Regulatory Mechanism of the Escherichia coli M48 Metalloprotease BepA.
J.Bacteriol., 203, 2020
6V0P
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BU of 6v0p by Molmil
PRMT5 complex bound to covalent PBM inhibitor BRD6711
分子名称: 2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-sulfamoylphenyl)acetamide, CHLORIDE ION, GLYCEROL, ...
著者McMillan, B.J, McKinney, D.C.
登録日2019-11-19
公開日2020-11-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Discovery of a First-in-Class Inhibitor of the PRMT5-Substrate Adaptor Interaction.
J.Med.Chem., 64, 2021
6VFI
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BU of 6vfi by Molmil
De novo designed octahedral nanoparticle O43_dn18
分子名称: O43_dn18A, O43_dn18B
著者Antanasijevic, A, Ward, A.B.
登録日2020-01-05
公開日2020-08-12
最終更新日2020-08-19
実験手法ELECTRON MICROSCOPY (4.54 Å)
主引用文献Tailored design of protein nanoparticle scaffolds for multivalent presentation of viral glycoprotein antigens.
Elife, 9, 2020
6UWW
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BU of 6uww by Molmil
Crystal structure of dihydrofolate reductase from Mycobacterium ulcerans with P218 inhibitor
分子名称: 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Seattle Structural Genomics Center for Infectious Disease, Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2019-11-05
公開日2020-11-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (0.92 Å)
主引用文献Crystal structure of dihydrofolate reductase from Mycobacterium ulcerans with SDDC-0001565 inhibitor
to be published
5BVB
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BU of 5bvb by Molmil
Engineered Digoxigenin binder DIG5.1a
分子名称: DIG5.1a, DIGOXIGENIN
著者Doyle, L.A, Stoddard, B.L.
登録日2015-06-04
公開日2015-10-28
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge.
J.Chem.Inf.Model., 56, 2016
6UVP
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BU of 6uvp by Molmil
BACE-1 in complex with compound #3
分子名称: Beta-secretase 1, GLYCEROL, N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide, ...
著者Hendle, J, Timm, D.E.
登録日2019-11-04
公開日2019-12-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
6UWV
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BU of 6uwv by Molmil
BACE-1 in complex with compound #34
分子名称: (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ...
著者Hendle, J, Stout, S.L.
登録日2019-11-05
公開日2019-12-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
6UYC
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BU of 6uyc by Molmil
Crystal structure of TEAD2 bound to Compound 2
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-{5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-yl}methanesulfonamide, Transcriptional enhancer factor TEF-4
著者Noland, C.L, Holden, J.K, Crawford, J.J, Zbieg, J.R, Cunningham, C.N.
登録日2019-11-12
公開日2020-06-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.658 Å)
主引用文献Small Molecule Dysregulation of TEAD Lipidation Induces a Dominant-Negative Inhibition of Hippo Pathway Signaling.
Cell Rep, 31, 2020
6UVY
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BU of 6uvy by Molmil
BACE-1 in complex with compound #18
分子名称: (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ...
著者Hendle, J, Timm, D.E.
登録日2019-11-04
公開日2019-12-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
6UZ1
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BU of 6uz1 by Molmil
Noncanonical binding of single-chain A6 TCR variant S3-4 in complex with Tax/HLA-A2
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-2-microglobulin, LEU-LEU-PHE-GLY-TYR-PRO-VAL-TYR-VAL, ...
著者Ma, J, Singh, N.K.
登録日2019-11-14
公開日2020-10-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.14 Å)
主引用文献An Engineered T Cell Receptor Variant Realizes the Limits of Functional Binding Modes.
Biochemistry, 59, 2020

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件を2024-09-25に公開中

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