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BU of 6p9e by Molmil

Crystal structure of IL-36gamma complexed to A-552
分子名称:	(2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid, Interleukin-36 gamma
著者	Argiriadi, M.A, Todorovic, T, Su, Z, Putman, B, Kakavas, S.J, Salte, K.M, McDonald, H.A, Wetter, J.B, Paulsboe, S.E, Sun, Q, Gerstein, C.E, Medina, L, Sielaff, B, Sadhukhan, R, Stockmann, H, Richardson, P.L, Qiu, W, Henry, R.F, Herold, J.M, Shotwell, J.B, McGaraughty, S.P, Honore, P, Gopalakrishnan, S.M, Sun, C.C, Scott, V.E.
登録日	2019-06-10
公開日	2019-06-26
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Small Molecule IL-36 gamma Antagonist as a Novel Therapeutic Approach for Plaque Psoriasis. Sci Rep, 9, 2019

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BU of 2ki4 by Molmil

FGF1-S100A13 complex structure: key component in non-classical path way of FGF1
分子名称:	Heparin-binding growth factor 1, Protein S100-A13
著者	Krishna, S.M, Rani, S.G, Yu, C.
登録日	2009-04-27
公開日	2010-03-09
最終更新日	2024-10-30
実験手法	SOLUTION NMR
主引用文献	The heterohexameric complex structure, a component in the non-classical pathway for fibroblast growth factor 1 (FGF1) secretion. J.Biol.Chem., 285, 2010

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BU of 2ki6 by Molmil

The FGF1-S100A13-C2A hetero-hexameric complex structure: A component in the non-classical pathway for FGF1 secretion
分子名称:	Heparin-binding growth factor 1, Protein S100-A13, Synaptotagmin-1
著者	Krishna, S.M, Rani, S.G, Yu, C.
登録日	2009-04-28
公開日	2010-03-09
最終更新日	2011-07-13
実験手法	SOLUTION NMR
主引用文献	The heterohexameric complex structure, a component in the non-classical pathway for fibroblast growth factor 1 (FGF1) secretion. J.Biol.Chem., 285, 2010

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BU of 6e9l by Molmil

Crystal structure of Protein Kinase A in complex with the PKI peptide and a pyridinylbenzamide based inhibitor
分子名称:	N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
著者	Judge, R.A, Hobson, A.D.
登録日	2018-08-01
公開日	2018-11-14
最終更新日	2019-01-16
実験手法	X-RAY DIFFRACTION (2.8 Å)
主引用文献	Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design. J. Med. Chem., 61, 2018

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BU of 6ed6 by Molmil

Crystal structure of Rock2 with a pyridinylbenzamide based inhibitor
分子名称:	N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, Rho-associated protein kinase 2
著者	Judge, R.A, Hobson, A.D.
登録日	2018-08-08
公開日	2018-11-14
最終更新日	2024-03-13
実験手法	X-RAY DIFFRACTION (2.86 Å)
主引用文献	Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design. J. Med. Chem., 61, 2018

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BU of 8dyg by Molmil

IL17A homodimer bound to Compound 7
分子名称:	(5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid, Interleukin-17A
著者	Argiriadi, M.A, Goedken, E.R.
登録日	2022-08-04
公開日	2022-09-07
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.49 Å)
主引用文献	Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022

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BU of 8dyi by Molmil

IL17A homodimer bound to Compound 5
分子名称:	(5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine, Interleukin-17A
著者	Argiriadi, M.A, Goedken, E.R.
登録日	2022-08-04
公開日	2022-09-07
最終更新日	2024-10-23
実験手法	X-RAY DIFFRACTION (2.28 Å)
主引用文献	Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022

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BU of 8dyh by Molmil

IL17A homodimer bound to Compound 6
分子名称:	(5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine, GLYCEROL, Interleukin-17A
著者	Argiriadi, M.A, Goedken, E.R.
登録日	2022-08-04
公開日	2022-09-07
最終更新日	2024-11-06
実験手法	X-RAY DIFFRACTION (1.94 Å)
主引用文献	Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022

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BU of 8dyf by Molmil

IL17A homodimer bound to Compound 10
分子名称:	(5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid, Interleukin-17A
著者	Argiriadi, M.A, Goedken, E.R.
登録日	2022-08-04
公開日	2022-09-07
最終更新日	2024-10-16
実験手法	X-RAY DIFFRACTION (2.02 Å)
主引用文献	Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022

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BU of 7siu by Molmil

Crystal structure of HPK1 (MAP4K1) complex with inhibitor A-745
分子名称:	6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION
著者	Longenecker, K.L, Korepanova, A, Qiu, W.
登録日	2021-10-14
公開日	2022-03-02
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.786 Å)
主引用文献	The HPK1 Inhibitor A-745 Verifies the Potential of Modulating T Cell Kinase Signaling for Immunotherapy. Acs Chem.Biol., 17, 2022

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BU of 6bl0 by Molmil

Novel Modes of Inhibition of Wild-Type IDH1:Direct Covalent Modification of His315 with Cmpd11
分子名称:	(5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile, ISOCITRIC ACID, Isocitrate dehydrogenase [NADP] cytoplasmic, ...
著者	Jakob, C.G, Qiu, W.
登録日	2017-11-09
公開日	2018-07-25
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.17 Å)
主引用文献	Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315. J. Med. Chem., 61, 2018

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BU of 6bkx by Molmil

Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd1
分子名称:	(6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, CALCIUM ION, ISOCITRIC ACID, ...
著者	Jakob, C.G, Qiu, W.
登録日	2017-11-09
公開日	2018-07-25
最終更新日	2024-10-23
実験手法	X-RAY DIFFRACTION (1.65 Å)
主引用文献	Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315. J. Med. Chem., 61, 2018

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BU of 6bl1 by Molmil

Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd13
分子名称:	(6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, CALCIUM ION, ISOCITRIC ACID, ...
著者	Jakob, C.G, Qiu, W.
登録日	2017-11-09
公開日	2018-07-25
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.02 Å)
主引用文献	Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315. J. Med. Chem., 61, 2018

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BU of 6bky by Molmil

Novel Binding Modes of Inhibition of Wild-Type IDH1: Allosteric Inhibition with Cmpd2
分子名称:	(2S)-2-hydroxybutanedioic acid, 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE, Isocitrate dehydrogenase [NADP] cytoplasmic, ...
著者	Jakob, C.G, Qiu, W.
登録日	2017-11-09
公開日	2018-07-25
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.17 Å)
主引用文献	Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315. J. Med. Chem., 61, 2018

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BU of 6bkz by Molmil

Novel Modes of Inhibition of Wild-Type IDH1: Non-equivalent Allosteric Inhibition with Cmpd3
分子名称:	(7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者	Jakob, C.G, Qiu, W.
登録日	2017-11-09
公開日	2018-07-25
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.01 Å)
主引用文献	Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315. J. Med. Chem., 61, 2018

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BU of 6bl2 by Molmil

Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd15
分子名称:	3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid, CALCIUM ION, ISOCITRIC ACID, ...
著者	Jakob, C.G, Qiu, W.
登録日	2017-11-09
公開日	2018-07-25
最終更新日	2024-10-16
実験手法	X-RAY DIFFRACTION (1.92 Å)
主引用文献	Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315. J. Med. Chem., 61, 2018

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BU of 6e99 by Molmil

Crystal structure of Protein Kinase A in complex with the PKI peptide and an amino-pyridinylbenzamide based inhibitor.
分子名称:	2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
著者	Judge, R.A, Hobson, A.D.
登録日	2018-07-31
公開日	2018-11-14
最終更新日	2024-10-23
実験手法	X-RAY DIFFRACTION (1.88 Å)
主引用文献	Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design. J. Med. Chem., 61, 2018

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BU of 6e9w by Molmil

Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor
分子名称:	N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, Rho-associated protein kinase 1, SULFATE ION
著者	Judge, R.A, Hobson, A.D.
登録日	2018-08-01
公開日	2018-11-14
最終更新日	2024-03-13
実験手法	X-RAY DIFFRACTION (2.96 Å)
主引用文献	Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design. J. Med. Chem., 61, 2018

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BU of 5wi0 by Molmil

Crystal structure of human NAMPT with fragment 2: 2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
分子名称:	2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one, Nicotinamide phosphoribosyltransferase
著者	Longenecker, K.L, Raich, D, Korepanova, A.V.
登録日	2017-07-18
公開日	2018-01-10
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.05 Å)
主引用文献	Fragment-based discovery of a potent NAMPT inhibitor. Bioorg. Med. Chem. Lett., 28, 2018

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BU of 5wi1 by Molmil

Crystal structure of human NAMPT with fragment 5: (3E)-3-[(phenylamino)methylidene]oxan-2-one
分子名称:	(3E)-3-[(phenylamino)methylidene]oxan-2-one, Nicotinamide phosphoribosyltransferase, SULFATE ION
著者	Longenecker, K.L, Raich, D, Korepanova, A.V.
登録日	2017-07-18
公開日	2018-01-10
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (1.99 Å)
主引用文献	Fragment-based discovery of a potent NAMPT inhibitor. Bioorg. Med. Chem. Lett., 28, 2018

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