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3RTM
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BU of 3rtm by Molmil
Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide
分子名称: 3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide, Beta-secretase 1, GLYCEROL, ...
著者Sickmier, E.A.
登録日2011-05-03
公開日2011-08-31
実験手法X-RAY DIFFRACTION (2.76 Å)
主引用文献From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1).
J.Med.Chem., 54, 2011
3RU1
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BU of 3ru1 by Molmil
Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide
分子名称: 3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide, Beta-secretase 1, GLYCEROL, ...
著者Sickmier, E.A.
登録日2011-05-04
公開日2011-08-31
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1).
J.Med.Chem., 54, 2011
5TIO
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BU of 5tio by Molmil
Crystal Structure of Human Glycine Receptor alpha-3 Bound to AM-3607
分子名称: (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ...
著者Shaffer, P.L, Huang, X, Chen, H.
登録日2016-10-03
公開日2017-01-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Crystal Structures of Human GlyRa3 Bound to a Novel Class of Potentiators with Efficacy in a Mouse Model of Neuropathic Pain
To Be Published
5SX5
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BU of 5sx5 by Molmil
Crystal Structure of panitumumab in complex with epidermal growth factor receptor domain 3 mutant S468R.
分子名称: 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ...
著者Sickmier, E.A.
登録日2016-08-09
公開日2016-10-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献The Panitumumab EGFR Complex Reveals a Binding Mechanism That Overcomes Cetuximab Induced Resistance.
Plos One, 11, 2016
5TIN
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BU of 5tin by Molmil
Crystal Structure of Human Glycine Receptor alpha-3 Mutant N38Q Bound to AM-3607
分子名称: (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, CHLORIDE ION, GLYCINE, ...
著者Shaffer, P.L, Huang, X, Chen, H.
登録日2016-10-03
公開日2017-01-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.61 Å)
主引用文献Crystal Structures of Human GlyRa3 Bound to a Novel Class of Potentiators with Efficacy in a Mouse Model of Neuropathic Pain
To Be Published
4MQU
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BU of 4mqu by Molmil
Human GKRP complexed to AMG-3969 and S6P
分子名称: 2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
著者St Jean, D.J, Ashton, K.S, Bartberger, M.D, Chen, J, Chmait, S, Cupples, R, Galbreath, E, Helmering, J, Jordan, S.R, Liu, L.
登録日2013-09-16
公開日2014-05-07
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles.
J.Med.Chem., 57, 2014
6OHR
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BU of 6ohr by Molmil
Structure of compound 5 bound human Phospholipase D1 catalytic domain
分子名称: 4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide, Phospholipase D1, chimeric constuct
著者Metrick, C.M, Chodaparambil, J.V.
登録日2019-04-06
公開日2020-02-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Human PLD structures enable drug design and characterization of isoenzyme selectivity.
Nat.Chem.Biol., 16, 2020
6OHO
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BU of 6oho by Molmil
Structure of human Phospholipase D2 catalytic domain
分子名称: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, GLYCEROL, Phospholipase D2, ...
著者Metrick, C.M, Chodaparambil, J.V.
登録日2019-04-06
公開日2020-02-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Human PLD structures enable drug design and characterization of isoenzyme selectivity.
Nat.Chem.Biol., 16, 2020
6OHP
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BU of 6ohp by Molmil
Structure of compound 1 (halopemide) bound human Phospholipase D2 catalytic domain
分子名称: GLYCEROL, N-{2-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]ethyl}-4-fluorobenzamide, Phospholipase D2, ...
著者Metrick, C.M, Chodaparambil, J.V.
登録日2019-04-06
公開日2020-02-19
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Human PLD structures enable drug design and characterization of isoenzyme selectivity.
Nat.Chem.Biol., 16, 2020
6OHQ
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BU of 6ohq by Molmil
Structure of compound 4 bound human Phospholipase D2 catalytic domain
分子名称: 4-fluoro-N-{(2S)-1-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide, Phospholipase D2, SULFATE ION
著者Metrick, C.M, Chodaparambil, J.V.
登録日2019-04-06
公開日2020-02-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.694 Å)
主引用文献Human PLD structures enable drug design and characterization of isoenzyme selectivity.
Nat.Chem.Biol., 16, 2020
6OHS
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BU of 6ohs by Molmil
Structure of compound 3 (ML299) bound human Phospholipase D2 catalytic domain
分子名称: 4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide, Phospholipase D2
著者Metrick, C.M, Chodaparambil, J.V.
登録日2019-04-06
公開日2020-02-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Human PLD structures enable drug design and characterization of isoenzyme selectivity.
Nat.Chem.Biol., 16, 2020
6OHM
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BU of 6ohm by Molmil
Structure of tungstate bound human Phospholipase D2 catalytic domain
分子名称: GLYCEROL, Phospholipase D2, SULFATE ION, ...
著者Metrick, C.M, Chodaparambil, J.V.
登録日2019-04-06
公開日2020-02-19
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.895 Å)
主引用文献Human PLD structures enable drug design and characterization of isoenzyme selectivity.
Nat.Chem.Biol., 16, 2020
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