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2WF1
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BU of 2wf1 by Molmil
Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl(methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4- dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9-carboxamide 2,2- dioxide
分子名称: BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
著者Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
登録日2009-04-02
公開日2009-05-19
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent.
Bioorg.Med.Chem.Lett., 19, 2009
2WF2
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BU of 2wf2 by Molmil
Human BACE-1 in complex with 8-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4,7, 8-tetrahydro-1H,6H-(1,2,5)thiadiazepino(5,4,3-de)quinoxaline-10- carboxamide 2,2-dioxide
分子名称: BETA-SECRETASE 1, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2,2-DIOXIDE
著者Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
登録日2009-04-02
公開日2009-05-19
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent.
Bioorg.Med.Chem.Lett., 19, 2009
2WF0
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BU of 2wf0 by Molmil
Human BACE-1 in complex with 4-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-8-(2-oxo-1-pyrrolidinyl)-6-quinolinecarboxamide
分子名称: BETA-SECRETASE 1, N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE
著者Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
登録日2009-04-02
公開日2009-05-19
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Second Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics.
Bioorg.Med.Chem.Lett., 19, 2009
3S1A
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BU of 3s1a by Molmil
Crystal structure of the phosphorylation-site double mutant S431E/T432E of the KaiC circadian clock protein
分子名称: ADENOSINE-5'-TRIPHOSPHATE, Circadian clock protein kinase kaiC, MAGNESIUM ION
著者Pattanayek, R, Williams, D.W, Rossi, G, Weigand, S, Mori, T, Johnson, C.H, Stewart, P.L, Egli, M.
登録日2011-05-14
公開日2011-09-21
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Combined SAXS/EM Based Models of the S. elongatus Post-Translational Circadian Oscillator and its Interactions with the Output His-Kinase SasA.
Plos One, 6, 2011
2FGJ
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BU of 2fgj by Molmil
Crystal structure of the ABC-cassette H662A mutant of HlyB with bound ATP
分子名称: ADENOSINE-5'-TRIPHOSPHATE, Alpha-hemolysin translocation ATP-binding protein hlyB
著者Zaitseva, J, Oswald, C, Jumpertz, T, Jenewein, S, Holland, I.B, Schmitt, L.
登録日2005-12-22
公開日2006-08-08
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献A structural analysis of asymmetry required for catalytic activity of an ABC-ATPase domain dimer.
Embo J., 25, 2006
2FFA
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BU of 2ffa by Molmil
Crystal structure of ABC-ATPase H662A of the ABC-transporter HlyB in complex with ADP
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Alpha-hemolysin translocation ATP-binding protein hlyB
著者Zaitseva, J, Oswald, C, Jumpertz, T, Jenewein, S, Holland, I.B, Schmitt, L.
登録日2005-12-19
公開日2006-08-08
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献A structural analysis of asymmetry required for catalytic activity of an ABC-ATPase domain dimer.
Embo J., 25, 2006
2FFB
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BU of 2ffb by Molmil
The crystal structure of the HlyB-NBD E631Q mutant in complex with ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, Alpha-hemolysin translocation ATP-binding protein hlyB
著者Zaitseva, J, Oswald, C, Jumpertz, T, Jenewein, S, Holland, I.B, Schmitt, L.
登録日2005-12-19
公開日2006-08-08
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A structural analysis of asymmetry required for catalytic activity of an ABC-ATPase domain dimer.
Embo J., 25, 2006
2FF7
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BU of 2ff7 by Molmil
The ABC-ATPase of the ABC-transporter HlyB in the ADP bound state
分子名称: ADENOSINE-5'-DIPHOSPHATE, Alpha-hemolysin translocation ATP-binding protein hlyB
著者Zaitseva, J, Oswald, C, Jumpertz, T, Jenewein, S, Holland, I.B, Schmitt, L.
登録日2005-12-19
公開日2006-08-08
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A structural analysis of asymmetry required for catalytic activity of an ABC-ATPase domain dimer.
Embo J., 25, 2006
2FGK
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BU of 2fgk by Molmil
Crystal structure of the ABC-cassette E631Q mutant of HlyB with bound ATP
分子名称: ADENOSINE-5'-TRIPHOSPHATE, Alpha-hemolysin translocation ATP-binding protein hlyB
著者Zaitseva, J, Oswald, C, Jumpertz, T, Jenewein, S, Holland, I.B, Schmitt, L.
登録日2005-12-22
公開日2006-08-08
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献A structural analysis of asymmetry required for catalytic activity of an ABC-ATPase domain dimer.
Embo J., 25, 2006
5HZB
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BU of 5hzb by Molmil
Crystal structure of GII.10 P domain in complex with 2-fucosyllactose (2'FL)
分子名称: 1,2-ETHANEDIOL, Capsid protein, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose
著者Hansman, G.S, Koromyslova, A.D, Singh, B.K.S.
登録日2016-02-02
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.553 Å)
主引用文献Structural Basis for Norovirus Inhibition by Human Milk Oligosaccharides.
J.Virol., 90, 2016
5HZA
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BU of 5hza by Molmil
Crystal structure of GII.10 P domain in complex with 3-fucosyllactose (3 FL)
分子名称: 1,2-ETHANEDIOL, Capsid protein, alpha-L-fucopyranose-(1-3)-[beta-D-galactopyranose-(1-4)]beta-D-glucopyranose
著者Hansman, G.S, Koromyslova, A.D, Singh, B.K.
登録日2016-02-02
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Structural Basis for Norovirus Inhibition by Human Milk Oligosaccharides.
J.Virol., 90, 2016
5FQ1
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BU of 5fq1 by Molmil
Structure of the cytoplasmic PAS domain of the Geobacillus thermodenitrificans histidine kinase CitA
分子名称: GLYCEROL, HISTIDINE KINASE, PHOSPHATE ION
著者Schomburg, B, Giller, K, Becker, S.
登録日2015-12-03
公開日2017-01-11
最終更新日2017-03-01
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Cryogenic optical localization provides 3D protein structure data with Angstrom resolution.
Nat. Methods, 14, 2017
4Q6R
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BU of 4q6r by Molmil
Crystal structure of human sphingosine-1-phosphate lyase in complex with inhibitor 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
分子名称: 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile, GLYCEROL, PHOSPHATE ION, ...
著者Srinivas, H.
登録日2014-04-23
公開日2014-05-21
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Orally Active 7-Substituted (4-Benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]nicotinonitriles as Active-Site Inhibitors of Sphingosine 1-Phosphate Lyase for the Treatment of Multiple Sclerosis.
J.Med.Chem., 57, 2014
7MWN
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BU of 7mwn by Molmil
An engineered PYL2-based WIN 55,212-2 synthetic cannabinoid sensor with a stabilized HAB1 variant
分子名称: ACETATE ION, Abscisic acid receptor PYL2, CHLORIDE ION, ...
著者Peterson, F.C, Beltran, J, Bedewitz, M, Steiner, P.J, Cutler, S.R, Whitehead, T.A.
登録日2021-05-17
公開日2022-06-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.902 Å)
主引用文献Rapid biosensor development using plant hormone receptors as reprogrammable scaffolds.
Nat.Biotechnol., 40, 2022
8EDH
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BU of 8edh by Molmil
Identification of a class of WNK isoform-specific inhibitors through high-throughput screening
分子名称: Serine/threonine-protein kinase WNK3, ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
著者Akella, R, Goldsmith, E.J.
登録日2022-09-04
公開日2023-03-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.111 Å)
主引用文献Identification of a Class of WNK Isoform-Specific Inhibitors Through High-Throughput Screening.
Drug Des Devel Ther, 17, 2023
8EY0
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BU of 8ey0 by Molmil
Structure of an orthogonal PYR1*:HAB1* chemical-induced dimerization module in complex with mandipropamid
分子名称: (2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide, Abscisic acid receptor PYR1, GLYCEROL, ...
著者Park, S.-Y, Volkman, B.F, Cutler, S.R, Peterson, F.C.
登録日2022-10-26
公開日2023-11-08
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献An orthogonalized PYR1-based CID module with reprogrammable ligand-binding specificity.
Nat.Chem.Biol., 20, 2024
4YGY
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BU of 4ygy by Molmil
Crystal Structure of Human Scp1 bound to trans-proline peptidomimetic CTD phospho-Ser5 peptide
分子名称: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1, MAGNESIUM ION, peptidomimetic CTD phospho-Ser5 peptide
著者Mayfield, J.E, Zhang, Y.
登録日2015-02-26
公開日2015-09-16
最終更新日2015-10-28
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Chemical Tools To Decipher Regulation of Phosphatases by Proline Isomerization on Eukaryotic RNA Polymerase II.
Acs Chem.Biol., 10, 2015
4YGX
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BU of 4ygx by Molmil
Crystal Structure of D. melanogaster Ssu72+Symplekin bound to cis peptidomimetic CTD phospho-Ser5 peptide
分子名称: LD40846p, Symplekin, cis peptidomimetic CTD phospho-Ser5 peptide
著者Mayfield, J.E, Zhang, Y.
登録日2015-02-26
公開日2015-09-16
最終更新日2015-10-28
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Chemical Tools To Decipher Regulation of Phosphatases by Proline Isomerization on Eukaryotic RNA Polymerase II.
Acs Chem.Biol., 10, 2015
4YH1
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BU of 4yh1 by Molmil
Structure of Human Scp1 bound to cis-proline peptidomimetic CTD phospho-Ser5 peptide
分子名称: A small phosphatase 1, Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1, MAGNESIUM ION
著者Mayfield, J.E, Zhang, Y.
登録日2015-02-26
公開日2015-09-16
最終更新日2015-10-28
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Chemical Tools To Decipher Regulation of Phosphatases by Proline Isomerization on Eukaryotic RNA Polymerase II.
Acs Chem.Biol., 10, 2015
8J3V
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BU of 8j3v by Molmil
Structure of the transmembrane domain of human PD-L2
分子名称: Programmed cell death 1 ligand 2
著者OuYang, B, Zhang, Y.
登録日2023-04-18
公開日2024-03-13
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Deciphering Cholesterol's Role in PD-L2 Stability: A Distinct Regulatory Mechanism From PD-L1.
J.Mol.Biol., 436, 2024
6MJL
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BU of 6mjl by Molmil
Crystal structure of ChREBP NLS peptide bound to importin alpha.
分子名称: ChREBP Peptide ASN-TYR-TRP-LYS-ARG-ARG-ILE-GLU-VAL, Importin subunit alpha-1
著者Jung, H, Uyeda, K.
登録日2018-09-21
公開日2019-09-25
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献The structure of importin alpha and the nuclear localization peptide of ChREBP, and small compound inhibitors of ChREBP-importin alpha interactions.
Biochem.J., 477, 2020
5Y9F
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BU of 5y9f by Molmil
Crystal structure of HPV59 pentamer in complex with the Fab fragment of antibody 28F10
分子名称: Major capsid protein L1, heavy chain of Fab fragment of antibody 28F10, light chains of Fab fragment of antibody 28F10
著者Li, S.W, Li, Z.H.
登録日2017-08-24
公開日2017-10-25
実験手法X-RAY DIFFRACTION (3.35 Å)
主引用文献Crystal Structures of Two Immune Complexes Identify Determinants for Viral Infectivity and Type-Specific Neutralization of Human Papillomavirus.
MBio, 8, 2017
5Y9C
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BU of 5y9c by Molmil
Crystal structure of HPV58 pentamer in complex with the Fab fragment of antibody A12A3
分子名称: Major capsid protein L1, heavy chain of Fab fragment of antibody A12A3, light chain of Fab fragment of antibody A12A3
著者Li, S.W, Li, Z.H.
登録日2017-08-24
公開日2017-10-25
実験手法X-RAY DIFFRACTION (3.443 Å)
主引用文献Crystal Structures of Two Immune Complexes Identify Determinants for Viral Infectivity and Type-Specific Neutralization of Human Papillomavirus.
MBio, 8, 2017
5Y9E
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BU of 5y9e by Molmil
Crystal structure of HPV58 pentamer
分子名称: GLYCEROL, MAGNESIUM ION, Major capsid protein L1
著者Li, S.W, Li, Z.H.
登録日2017-08-24
公開日2017-10-25
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.042 Å)
主引用文献Crystal Structures of Two Immune Complexes Identify Determinants for Viral Infectivity and Type-Specific Neutralization of Human Papillomavirus.
MBio, 8, 2017
6IGD
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BU of 6igd by Molmil
Crystal structure of HPV58/33 chimeric L1 pentamer
分子名称: Major capsid protein L1
著者Li, Z.H, Song, S, He, M.Z, Gu, Y, Li, S.W.
登録日2018-09-25
公開日2018-11-21
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Rational design of a triple-type human papillomavirus vaccine by compromising viral-type specificity.
Nat Commun, 9, 2018

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