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PDB: 351 件
3FQK
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BU of 3fqk by Molmil
Hepatitis C virus polymerase NS5B (BK 1-570) with HCV-796 inhibitor
分子名称: 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase
著者Harris, S.F, Wong, A.
登録日2009-01-07
公開日2009-02-24
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Slow binding inhibition and mechanism of resistance of non-nucleoside polymerase inhibitors of hepatitis C virus.
J.Biol.Chem., 284, 2009
4OBQ
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BU of 4obq by Molmil
MAP4K4 in complex with inhibitor (compound 31), N-[3-(4-AMINOQUINAZOLIN-6-YL)-5-FLUOROPHENYL]-2-(PYRROLIDIN-1-YL)ACETAMIDE
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, Mitogen-activated protein kinase kinase kinase kinase 4, ...
著者Harris, S.F, Wu, P, Coons, M.
登録日2014-01-07
公開日2014-04-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
J.Med.Chem., 57, 2014
4OBP
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BU of 4obp by Molmil
MAP4K4 in complex with inhibitor (compound 29), 6-(2-FLUOROPYRIDIN-4-YL)PYRIDO[3,2-D]PYRIMIDIN-4-AMINE
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine, MAGNESIUM ION, ...
著者Harris, S.F, Wu, P.
登録日2014-01-07
公開日2014-04-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
J.Med.Chem., 57, 2014
4OBO
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BU of 4obo by Molmil
MAP4K4 in complex with inhibitor (compound 22), 6-(3-CHLOROPHENYL)QUINAZOLIN-4-AMINE
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(3-chlorophenyl)quinazolin-4-amine, Mitogen-activated protein kinase kinase kinase kinase 4, ...
著者Harris, S.F, Wu, P, Coons, M.
登録日2014-01-07
公開日2014-04-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
J.Med.Chem., 57, 2014
4MK7
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BU of 4mk7 by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 2 (3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one)
分子名称: 3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
著者Harris, S.F, Wong, A.
登録日2013-09-04
公開日2013-10-09
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
4MK8
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BU of 4mk8 by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 4 (N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide)
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide, ...
著者Harris, S.F, Wong, A.
登録日2013-09-04
公開日2013-10-09
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
4MKA
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BU of 4mka by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 13 (N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide)
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonamide, ...
著者Harris, S.F, Wong, A.
登録日2013-09-04
公開日2013-10-09
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
4MKB
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BU of 4mkb by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 14 (N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide)
分子名称: N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide, RNA-DIRECTED RNA POLYMERASE
著者Harris, S.F, Wong, A.
登録日2013-09-04
公開日2013-10-09
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
4MK9
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BU of 4mk9 by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 12 (N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide)
分子名称: GLYCEROL, N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE
著者Harris, S.F, Wong, A.
登録日2013-09-04
公開日2013-10-09
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
3H5S
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BU of 3h5s by Molmil
Hepatitis C virus polymerase NS5B with saccharin inhibitor
分子名称: (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one, RNA-directed RNA polymerase
著者Harris, S.F, Wong, A.
登録日2009-04-22
公開日2009-09-08
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides
Bioorg.Med.Chem.Lett., 19, 2009
3G86
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BU of 3g86 by Molmil
Hepatitis C virus polymerase NS5B (BK 1-570) with thiazine inhibitor
分子名称: N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide, NICKEL (II) ION, RNA-directed RNA polymerase
著者Harris, S.F, Ghate, M.
登録日2009-02-11
公開日2009-09-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Non-nucleoside inhibitors of HCV polymerase NS5B. Part 2: Synthesis and structure-activity relationships of benzothiazine-substituted quinolinediones
Bioorg.Med.Chem.Lett., 19, 2009
3H5U
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BU of 3h5u by Molmil
Hepatitis C virus polymerase NS5B with saccharin inhibitor 1
分子名称: N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide, RNA-directed RNA polymerase
著者Harris, S.F, Ghate, M.
登録日2009-04-22
公開日2009-09-08
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides
Bioorg.Med.Chem.Lett., 19, 2009
3H59
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BU of 3h59 by Molmil
Hepatitis C virus polymerase NS5B with thiazine inhibitor 2
分子名称: N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase
著者Harris, S.F, Ghate, M.
登録日2009-04-21
公開日2009-09-08
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Non-nucleoside inhibitors of HCV polymerase NS5B. Part 3: synthesis and optimization studies of benzothiazine-substituted tetramic acids
Bioorg.Med.Chem.Lett., 19, 2009
4MIB
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BU of 4mib by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with Compound 48 (N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide)
分子名称: DIMETHYL SULFOXIDE, N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide, RNA-DIRECTED RNA POLYMERASE
著者Harris, S.F, Villasenor, A.G.
登録日2013-08-30
公開日2014-05-07
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
4MIA
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BU of 4mia by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with RG7109 (N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide)
分子名称: N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide, RNA-directed RNA polymerase, ZINC ION
著者Harris, S.F, Villasenor, A.G.
登録日2013-08-30
公開日2014-05-07
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
3DI6
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BU of 3di6 by Molmil
HIV-1 RT with pyridazinone non-nucleoside inhibitor
分子名称: 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one, Reverse transcriptase/ribonuclease H, p51 RT
著者Harris, S.F, Villasenor, A, Dunten, P.
登録日2008-06-19
公開日2008-08-19
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Discovery and optimization of pyridazinone non-nucleoside inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 18, 2008
3E01
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BU of 3e01 by Molmil
HIV-RT with non-nucleoside inhibitor annulated pyrazole 2
分子名称: 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile, Gag-Pol polyprotein
著者Harris, S.F, Villasenor, A.
登録日2008-07-30
公開日2008-11-25
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase
J.Med.Chem., 51, 2008
3DYA
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BU of 3dya by Molmil
HIV-1 RT with non-nucleoside inhibitor annulated Pyrazole 1
分子名称: 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile, REVERSE TRANSCRIPTASE/RIBONUCLEASE H, p51 RT
著者Harris, S.F, Villasenor, A.
登録日2008-07-25
公開日2008-11-25
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase
J.Med.Chem., 51, 2008
3FFI
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BU of 3ffi by Molmil
HIV-1 RT with pyridone non-nucleoside inhibitor
分子名称: 3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-yl}oxy)benzonitrile, RT p51, Reverse transcriptase/ribonuclease H
著者Harris, S.F, Villasenor, A.
登録日2008-12-03
公開日2009-12-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Pyridone Diaryl Ether Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase
To be Published
8S9W
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BU of 8s9w by Molmil
Murine S100A7/S100A15 in presence of calcium
分子名称: ACETATE ION, CALCIUM ION, GLYCEROL, ...
著者Harrison, S.A, Naretto, A, Balakrishnan, S, Chazin, W.J.
登録日2023-03-30
公開日2024-02-07
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Comparative analysis of the physical properties of murine and human S100A7: Insight into why zinc piracy is mediated by human but not murine S100A7.
J.Biol.Chem., 299, 2023
3N0A
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BU of 3n0a by Molmil
Crystal structure of auxilin (40-400)
分子名称: CALCIUM ION, CHLORIDE ION, Tyrosine-protein phosphatase auxilin
著者Harrison, S.C, Guan, R, Dai, H, Kirchhausen, T.
登録日2010-05-13
公開日2010-09-22
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure of the PTEN-like Region of Auxilin, a Detector of Clathrin-Coated Vesicle Budding.
Structure, 18, 2010
2TBV
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BU of 2tbv by Molmil
STRUCTURE OF TOMATO BUSHY STUNT VIRUS. V. COAT PROTEIN SEQUENCE DETERMINATION AND ITS STRUCTURAL IMPLICATIONS
分子名称: CALCIUM ION, TOMATO BUSHY STUNT VIRUS
著者Harrison, S.C.
登録日1984-06-22
公開日1984-07-20
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structure of tomato bushy stunt virus. V. Coat protein sequence determination and its structural implications
J.Mol.Biol., 177, 1984
8OF8
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BU of 8of8 by Molmil
Cryo-EM structure of actomyosin-5a-S1 with the full-length lever (nucleotide free)
分子名称: Actin, alpha skeletal muscle, Calmodulin-1, ...
著者Gravett, M.S.C, Klebl, D.P, Harlen, O.G, Read, D.J, Harris, S.A, Muench, S.P, Peckham, M.
登録日2023-03-14
公開日2024-09-25
実験手法ELECTRON MICROSCOPY (7.5 Å)
主引用文献Unveiling the Structural Dynamics of Myosin 5a: Cryo-EM Insights into the Motor Protein's Lever Conformations and Walking Mechanics
To Be Published
7S25
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BU of 7s25 by Molmil
ROCK1 IN COMPLEX WITH LIGAND G4998
分子名称: 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide, CHLORIDE ION, Rho-associated protein kinase 1
著者Ganichkin, O, Harris, S.F, Steinbacher, S.
登録日2021-09-03
公開日2022-10-05
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.337 Å)
主引用文献Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors.
Nat Commun, 13, 2022
7S26
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BU of 7s26 by Molmil
ROCK1 IN COMPLEX WITH LIGAND G5018
分子名称: 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Rho-associated protein kinase 1
著者Ganichkin, O, Harris, S.F, Steinbacher, S.
登録日2021-09-03
公開日2022-10-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.744 Å)
主引用文献Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors.
Nat Commun, 13, 2022

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