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6OAP
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BU of 6oap by Molmil
Crystal structure of a dual sensor histidine kinase in the green-light absorbing Pg state
分子名称: Dual sensor histidine kinase, MAGNESIUM ION, PHYCOCYANOBILIN
著者Heewhan, S, Zhong, R, Xiaoli, Z, Sepalika, B, Xiaojing, Y.
登録日2019-03-18
公開日2019-09-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Structural basis of molecular logic OR in a dual-sensor histidine kinase.
Proc.Natl.Acad.Sci.USA, 116, 2019
6OAQ
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BU of 6oaq by Molmil
Crystal structure of a dual sensor histidine kinase in BeF3- bound state
分子名称: BERYLLIUM TRIFLUORIDE ION, Dual sensor histidine kinase, MAGNESIUM ION, ...
著者Heewhan, S, Zhong, R, Xiaoli, Z, Sepalika, B, Xiaojing, Y.
登録日2019-03-18
公開日2019-09-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.54 Å)
主引用文献Structural basis of molecular logic OR in a dual-sensor histidine kinase.
Proc.Natl.Acad.Sci.USA, 116, 2019
6OB8
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BU of 6ob8 by Molmil
Crystal structure of a dual sensor histidine kinase in green light illuminated state
分子名称: Dual sensor histidine kinase, MAGNESIUM ION, PHYCOCYANOBILIN
著者Heewhan, S, Zhong, R, Xiaoli, Z, Sepalika, B, Xiaojing, Y.
登録日2019-03-19
公開日2019-09-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural basis of molecular logic OR in a dual-sensor histidine kinase.
Proc.Natl.Acad.Sci.USA, 116, 2019
7FH0
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BU of 7fh0 by Molmil
Crystallographic structure of two neutralizing nanobodies in complex with SARS-CoV-2 spike receptor-binding Domain (RBD)
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, DI(HYDROXYETHYL)ETHER, ...
著者Zheng, P, Jin, J.
登録日2021-07-28
公開日2022-08-03
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Hetero-bivalent nanobodies provide broad-spectrum protection against SARS-CoV-2 variants of concern including Omicron.
Cell Res., 32, 2022
4GMY
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BU of 4gmy by Molmil
JAK2 kinase (JH1 domain) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE
分子名称: 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide, Tyrosine-protein kinase JAK2
著者Murray, J.M, Shia, S.
登録日2012-08-16
公開日2013-06-19
最終更新日2013-08-07
実験手法X-RAY DIFFRACTION (2.403 Å)
主引用文献Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4GIH
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BU of 4gih by Molmil
Tyk2 (JH1) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE
分子名称: 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide, Non-receptor tyrosine-protein kinase TYK2
著者Ultsch, M.H.
登録日2012-08-08
公開日2013-06-19
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4GFM
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BU of 4gfm by Molmil
JAK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE
分子名称: 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, Tyrosine-protein kinase JAK2
著者Eigenbrot, C, Ultsch, M.
登録日2012-08-03
公開日2013-06-19
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
3MYG
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Aurora A Kinase complexed with SCH 1473759
分子名称: 2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol, Serine/threonine-protein kinase 6, TETRAETHYLENE GLYCOL
著者Hruza, A, Prosis, W, Ramanathan, L.
登録日2010-05-10
公開日2010-07-21
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of a Potent, Injectable Inhibitor of Aurora Kinases Based on the Imidazo-[1,2-a]-Pyrazine Core.
ACS Med Chem Lett, 1, 2010
4GFO
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BU of 4gfo by Molmil
TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE
分子名称: 1,2-ETHANEDIOL, 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, GLYCEROL, ...
著者Eigenbrot, C, Ultsch, M.
登録日2012-08-03
公開日2013-06-19
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4I1L
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BU of 4i1l by Molmil
Structural and Biological Features of FOXP3 Dimerization Relevant to Regulatory T Cell Function
分子名称: ACETATE ION, Forkhead box protein P3, MAGNESIUM ION, ...
著者Song, X.M, Greene, M.I, Zhou, Z.C.
登録日2012-11-21
公開日2012-12-05
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural and biological features of FOXP3 dimerization relevant to regulatory T cell function.
Cell Rep, 1, 2012
6DJA
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BU of 6dja by Molmil
ZN-DEPENDENT 5/B/6 METALLO-BETA-LACTAMASE FROM BACILLUS CEREUS
分子名称: Metallo-beta-lactamase type 2, ZINC ION
著者Bui, A.A, Khan, N.H, Shaw, R.W, Sutton, R.B.
登録日2018-05-24
公開日2019-05-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献A DNA aptamer reveals an allosteric site for inhibition in metallo-beta-lactamases.
Plos One, 14, 2019
5Z9R
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BU of 5z9r by Molmil
NMNAT as a specific chaperone antagonizing pathological condensation of phosphorylated tau
分子名称: Nicotinamide/nicotinic acid mononucleotide adenylyltransferase 3
著者Dou, S, Ma, X, Li, D, Liu, C.
登録日2018-02-05
公開日2019-02-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Nicotinamide mononucleotide adenylyltransferase uses its NAD+substrate-binding site to chaperone phosphorylated Tau.
Elife, 9, 2020
8JAY
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BU of 8jay by Molmil
CrtSPARTA Octamer bound with guide-target
分子名称: DNA (25-MER), MAGNESIUM ION, Piwi domain-containing protein, ...
著者Guo, L.J, Huang, P.P, Li, Z.X, Xiao, Y.B, Chen, M.R.
登録日2023-05-07
公開日2024-03-20
最終更新日2024-04-10
実験手法ELECTRON MICROSCOPY (4.2 Å)
主引用文献Auto-inhibition and activation of a short Argonaute-associated TIR-APAZ defense system.
Nat.Chem.Biol., 20, 2024
6OPG
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BU of 6opg by Molmil
phosphorylated ERK2 with AMP-PNP
分子名称: MAGNESIUM ION, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
著者Vigers, G.P, Smith, D.
登録日2019-04-25
公開日2019-07-31
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
6OPH
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BU of 6oph by Molmil
phosphorylated ERK2 with GDC-0994
分子名称: 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one, Mitogen-activated protein kinase 1
著者Vigers, G.P, Smith, D.
登録日2019-04-25
公開日2019-07-31
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
6OPI
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phosphorylated ERK2 with SCH-CPD336
分子名称: (3R)-N-[3-(2-cyclopropylpyridin-4-yl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1
著者Vigers, G.P, Smith, D.
登録日2019-04-25
公開日2019-07-31
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
6OQI
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BU of 6oqi by Molmil
CDK2 in complex with Cpd14 (5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine)
分子名称: 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 2
著者Murray, J.M.
登録日2019-04-26
公開日2020-07-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
6OQO
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BU of 6oqo by Molmil
CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine
分子名称: Cyclin-dependent kinase 6, N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
著者Murray, J.M, Boenig, G.D.L.
登録日2019-04-26
公開日2020-07-29
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.977 Å)
主引用文献Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
6OPK
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BU of 6opk by Molmil
Phosphorylated ERK2 with Vertex-11e
分子名称: 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide, Mitogen-activated protein kinase 1
著者Vigers, G.P, Rudolph, J.
登録日2019-04-25
公開日2019-07-31
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.54 Å)
主引用文献Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
6OQL
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CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine
分子名称: 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 6
著者Murray, J.M.
登録日2019-04-26
公開日2020-07-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.707 Å)
主引用文献Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
8HNC
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BU of 8hnc by Molmil
Cryo-EM structure of human OATP1B1 in complex with bilirubin
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, 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, ...
著者Shan, Z, Yang, X, Liu, H, Nan, J, Yuan, Y, Zhang, Y.
登録日2022-12-07
公開日2023-09-13
最終更新日2023-12-20
実験手法ELECTRON MICROSCOPY (3.73 Å)
主引用文献Cryo-EM structures of human organic anion transporting polypeptide OATP1B1.
Cell Res., 33, 2023
8HNB
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Cryo-EM structure of human OATP1B1 in apo 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, Solute carrier organic anion transporter family member 1B1
著者Shan, Z, Yang, X, Zhang, Y.
登録日2022-12-07
公開日2023-09-13
最終更新日2023-12-20
実験手法ELECTRON MICROSCOPY (3.53 Å)
主引用文献Cryo-EM structures of human organic anion transporting polypeptide OATP1B1.
Cell Res., 33, 2023
8HNH
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Cryo-EM structure of human OATP1B1 in complex with simeprevir
分子名称: (2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide, 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Shan, Z, Yang, X, Zhang, Y.
登録日2022-12-07
公開日2023-09-13
最終更新日2023-12-20
実験手法ELECTRON MICROSCOPY (3.73 Å)
主引用文献Cryo-EM structures of human organic anion transporting polypeptide OATP1B1.
Cell Res., 33, 2023
8HND
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Cryo-EM structure of human OATP1B1 in complex with estrone-3-sulfate
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, Solute carrier organic anion transporter family member 1B1, ...
著者Shan, Z, Yang, X, Liu, H, Nan, J, Yuan, Y, Zhang, Y.
登録日2022-12-07
公開日2023-09-13
最終更新日2023-12-20
実験手法ELECTRON MICROSCOPY (3.19 Å)
主引用文献Cryo-EM structures of human organic anion transporting polypeptide OATP1B1.
Cell Res., 33, 2023
4LPI
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BU of 4lpi by Molmil
A sperm whale myoglobin double mutant L29H/F43Y Mb with a distal hydrogen-bonding network
分子名称: Myoglobin, PROTOPORPHYRIN IX CONTAINING FE
著者Lin, Y.
登録日2013-07-16
公開日2014-07-16
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献How a novel tyrosine-heme cross-link fine-tunes the structure and functions of heme proteins: a direct comparitive study of L29H/F43Y myoglobin
Dalton Trans, 44, 2015

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