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5WL0
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BU of 5wl0 by Molmil
Co-crystal structure of Influenza A H3N2 PB2 (241-741) bound to VX-787
分子名称: (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, DI(HYDROXYETHYL)ETHER, Polymerase basic protein 2
著者Ma, X, Shia, S.
登録日2017-07-25
公開日2017-09-06
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural basis for therapeutic inhibition of influenza A polymerase PB2 subunit.
Sci Rep, 7, 2017
3QV9
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Crystal structure of Trypanosoma cruzi pyruvate kinase(TcPYK)in complex with ponceau S.
分子名称: 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid, PHOSPHATE ION, POTASSIUM ION, ...
著者Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D.
登録日2011-02-25
公開日2011-07-06
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
J.Biol.Chem., 286, 2011
3QV7
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Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with ponceau S and acid blue 25.
分子名称: 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid, 9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonic acid, POTASSIUM ION, ...
著者Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D.
登録日2011-02-25
公開日2011-06-29
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
J.Biol.Chem., 286, 2011
3QV6
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Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with acid blue 80.
分子名称: 3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid, PHOSPHATE ION, POTASSIUM ION, ...
著者Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D.
登録日2011-02-25
公開日2011-06-29
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
J.Biol.Chem., 286, 2011
3QV8
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BU of 3qv8 by Molmil
Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with benzothiazole-2,5-disulfonic acid.
分子名称: 1,3-benzothiazole-2,5-disulfonic acid, PHOSPHATE ION, Pyruvate kinase
著者Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D.
登録日2011-02-25
公開日2011-06-29
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
J.Biol.Chem., 286, 2011
4FS4
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BU of 4fs4 by Molmil
Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium
分子名称: (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, L(+)-TARTARIC ACID
著者Strickland, C, Stamford, A.
登録日2012-06-26
公開日2012-10-10
最終更新日2014-07-23
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
ACS Med Chem Lett, 3, 2012
4DI2
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BU of 4di2 by Molmil
Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37
分子名称: (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide, Beta-secretase 1, GLYCEROL
著者Whittington, D.A, Long, A.M.
登録日2012-01-30
公開日2012-10-10
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors.
J.Med.Chem., 55, 2012
4K8S
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BU of 4k8s by Molmil
Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity
分子名称: (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one, Beta-secretase 1
著者Jordan, S.R.
登録日2013-04-18
公開日2013-07-10
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
4KE1
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BU of 4ke1 by Molmil
Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 19
分子名称: (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione, Beta-Secretase 1, GLYCEROL, ...
著者Whittington, D.A, Long, A.M, Li, V.
登録日2013-04-25
公開日2013-07-03
最終更新日2013-07-17
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
4HF4
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BU of 4hf4 by Molmil
Crystal Structure of PDE10A with a biaryl ether inhibitor (1-(1-(3-(4-(benzo[d]thiazol-2-ylamino)phenoxy)pyrazin-2-yl)piperidin-4-yl)ethanol)
分子名称: (1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol, GLYCEROL, SULFATE ION, ...
著者Chmait, S, Jordan, S.
登録日2012-10-04
公開日2012-12-12
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of selective biaryl ethers as PDE10A inhibitors: Improvement in potency and mitigation of Pgp-mediated efflux.
Bioorg.Med.Chem.Lett., 22, 2012
4HEU
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BU of 4heu by Molmil
Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)
分子名称: (1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol, SULFATE ION, ZINC ION, ...
著者Chmait, S, Jordan, S.
登録日2012-10-04
公開日2012-12-12
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of selective biaryl ethers as PDE10A inhibitors: Improvement in potency and mitigation of Pgp-mediated efflux.
Bioorg.Med.Chem.Lett., 22, 2012
4K9H
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BU of 4k9h by Molmil
Bace-1 inhibitor complex
分子名称: 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide, Beta-secretase 1
著者Jordan, S.R.
登録日2013-04-19
公開日2013-07-10
最終更新日2013-07-17
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
4KE0
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BU of 4ke0 by Molmil
Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13
分子名称: (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one, Beta-secretase 1, GLYCEROL, ...
著者Whittington, D.A, Long, A.M, Li, V.
登録日2013-04-25
公開日2013-07-03
最終更新日2013-07-17
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
7XQL
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BU of 7xql by Molmil
complex structure of LegA15 with GNP
分子名称: Ankyrin repeat-containing protein, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
著者Chen, T.T, Lin, Y.L.
登録日2022-05-07
公開日2023-05-17
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.272 Å)
主引用文献Atypical Legionella GTPase effector hijacks host vesicular transport factor p115 to regulate host lipid droplet.
Sci Adv, 8, 2022
6M1I
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BU of 6m1i by Molmil
CryoEM structure of human PAC1 receptor in complex with PACAP38
分子名称: Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ...
著者Song, X, Wang, J, Zhang, D, Wang, H.W, Ma, Y.
登録日2020-02-26
公開日2020-03-11
最終更新日2020-05-27
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献Cryo-EM structures of PAC1 receptor reveal ligand binding mechanism.
Cell Res., 30, 2020
6M1H
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BU of 6m1h by Molmil
CryoEM structure of human PAC1 receptor in complex with maxadilan
分子名称: Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ...
著者Song, X, Wang, J, Zhang, D, Wang, H.W, Ma, Y.
登録日2020-02-26
公開日2020-03-11
最終更新日2020-05-27
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献Cryo-EM structures of PAC1 receptor reveal ligand binding mechanism.
Cell Res., 30, 2020
5HZW
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BU of 5hzw by Molmil
Crystal structure of the orphan region of human endoglin/CD105 in complex with BMP9
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Growth/differentiation factor 2, Maltose-binding periplasmic protein,Endoglin, ...
著者Bokhove, M, Saito, T, Jovine, L.
登録日2016-02-03
公開日2017-06-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (4.451 Å)
主引用文献Structural Basis of the Human Endoglin-BMP9 Interaction: Insights into BMP Signaling and HHT1.
Cell Rep, 19, 2017
5I04
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BU of 5i04 by Molmil
Crystal structure of the orphan region of human endoglin/CD105
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Maltose-binding periplasmic protein,Endoglin, TRIETHYLENE GLYCOL, ...
著者Saito, T, Bokhove, M, de Sanctis, D, Jovine, L.
登録日2016-02-03
公開日2017-06-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Structural Basis of the Human Endoglin-BMP9 Interaction: Insights into BMP Signaling and HHT1.
Cell Rep, 19, 2017
5VKI
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BU of 5vki by Molmil
Crystal structure of P[19] rotavirus VP8* complexed with mucin core 2
分子名称: GLYCEROL, Outer capsid protein VP4, SULFATE ION, ...
著者Xu, S, Liu, Y, Woodruff, A, Zhong, W, Jiang, X, Kennedy, M.A.
登録日2017-04-21
公開日2017-11-08
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural basis of glycan specificity of P[19] VP8*: Implications for rotavirus zoonosis and evolution.
PLoS Pathog., 13, 2017
5VKS
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BU of 5vks by Molmil
Crystal structure of P[19] rotavirus VP8* complexed with LNFPI
分子名称: GLYCEROL, Outer capsid protein VP4, SULFATE ION, ...
著者Xu, S, Liu, Y, Woodruff, A, Zhong, W, Jiang, X, Kennedy, M.A.
登録日2017-04-22
公開日2017-11-08
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Structural basis of glycan specificity of P[19] VP8*: Implications for rotavirus zoonosis and evolution.
PLoS Pathog., 13, 2017
7C2E
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BU of 7c2e by Molmil
GLP-1R-Gs complex structure with a small molecule full agonist
分子名称: 2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid, Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
著者Ma, H, Yuan, D.P, Huang, W, Wenge, Z, Xu, E.
登録日2020-05-07
公開日2020-08-26
最終更新日2020-12-16
実験手法ELECTRON MICROSCOPY (4.2 Å)
主引用文献Structural insights into the activation of GLP-1R by a small molecule agonist.
Cell Res., 30, 2020
7E14
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BU of 7e14 by Molmil
Compound2_GLP-1R_OWL833_Gs complex structure
分子名称: 3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one, CHOLESTEROL, G protein, ...
著者Cong, Z.T, Chen, L.N, Ma, H.L, Yang, D.H, Xu, H.E, Zhang, Y, Wang, M.W.
登録日2021-01-30
公開日2021-07-07
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (2.9 Å)
主引用文献Molecular insights into ago-allosteric modulation of the human glucagon-like peptide-1 receptor.
Nat Commun, 12, 2021
7VQK
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BU of 7vqk by Molmil
Catalytic manifolds of a FMN-dependent oxidoreductase RubE7, expanding the functional diversity of the flavoenzyme superfamily
分子名称: FLAVIN MONONUCLEOTIDE, FMN-dependent oxidoreductase IstO
著者Yan, Y.J, Huang, S.X.
登録日2021-10-20
公開日2022-10-26
最終更新日2023-06-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Characterization of Multifunctional and Non-stereoselective Oxidoreductase RubE7/IstO, Expanding the Functional Diversity of the Flavoenzyme Superfamily.
Angew.Chem.Int.Ed.Engl., 61, 2022
7CU2
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BU of 7cu2 by Molmil
CRYSTAL STRUCTURE OF STREPTOMYCES ALBOGRISEOLUS FLAVIN-DEPENDENT TRYPTOPHAN 6-HALOGENASE THAL IN COMPLEX WITH REDUCED FAD
分子名称: DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, Tryptophan 6-halogenase
著者Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
登録日2020-08-20
公開日2020-11-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020
7CU0
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Crystal structure of Streptomyces albogriseolus flavin-dependent tryptophan 6-halogenase Thal in complex with tryptophan
分子名称: TRYPTOPHAN, Tryptophan 6-halogenase
著者Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
登録日2020-08-20
公開日2020-11-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020

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