6P9E
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![BU of 6p9e by Molmil](/molmil-images/mine/6p9e) | Crystal structure of IL-36gamma complexed to A-552 | Descriptor: | (2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid, Interleukin-36 gamma | Authors: | 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. | Deposit date: | 2019-06-10 | Release date: | 2019-06-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Small Molecule IL-36 gamma Antagonist as a Novel Therapeutic Approach for Plaque Psoriasis. Sci Rep, 9, 2019
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2KI4
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![BU of 2ki4 by Molmil](/molmil-images/mine/2ki4) | |
2KI6
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![BU of 2ki6 by Molmil](/molmil-images/mine/2ki6) | The FGF1-S100A13-C2A hetero-hexameric complex structure: A component in the non-classical pathway for FGF1 secretion | Descriptor: | Heparin-binding growth factor 1, Protein S100-A13, Synaptotagmin-1 | Authors: | Krishna, S.M, Rani, S.G, Yu, C. | Deposit date: | 2009-04-28 | Release date: | 2010-03-09 | Last modified: | 2011-07-13 | Method: | SOLUTION NMR | Cite: | 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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8DYG
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![BU of 8dyg by Molmil](/molmil-images/mine/8dyg) | IL17A homodimer bound to Compound 7 | Descriptor: | (5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid, Interleukin-17A | Authors: | Argiriadi, M.A, Goedken, E.R. | Deposit date: | 2022-08-04 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | 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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8DYH
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![BU of 8dyh by Molmil](/molmil-images/mine/8dyh) | IL17A homodimer bound to Compound 6 | Descriptor: | (5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine, GLYCEROL, Interleukin-17A | Authors: | Argiriadi, M.A, Goedken, E.R. | Deposit date: | 2022-08-04 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | 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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8DYI
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![BU of 8dyi by Molmil](/molmil-images/mine/8dyi) | IL17A homodimer bound to Compound 5 | Descriptor: | (5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine, Interleukin-17A | Authors: | Argiriadi, M.A, Goedken, E.R. | Deposit date: | 2022-08-04 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | 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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8DYF
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![BU of 8dyf by Molmil](/molmil-images/mine/8dyf) | IL17A homodimer bound to Compound 10 | Descriptor: | (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 | Authors: | Argiriadi, M.A, Goedken, E.R. | Deposit date: | 2022-08-04 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | 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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7SIU
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![BU of 7siu by Molmil](/molmil-images/mine/7siu) | Crystal structure of HPK1 (MAP4K1) complex with inhibitor A-745 | Descriptor: | 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 | Authors: | Longenecker, K.L, Korepanova, A, Qiu, W. | Deposit date: | 2021-10-14 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.786 Å) | Cite: | 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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6E99
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![BU of 6e99 by Molmil](/molmil-images/mine/6e99) | |
6E9L
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![BU of 6e9l by Molmil](/molmil-images/mine/6e9l) | |
6E9W
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![BU of 6e9w by Molmil](/molmil-images/mine/6e9w) | Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor | Descriptor: | N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, Rho-associated protein kinase 1, SULFATE ION | Authors: | Judge, R.A, Hobson, A.D. | Deposit date: | 2018-08-01 | Release date: | 2018-11-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design. J. Med. Chem., 61, 2018
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6ED6
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![BU of 6ed6 by Molmil](/molmil-images/mine/6ed6) | |
5WI1
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![BU of 5wi1 by Molmil](/molmil-images/mine/5wi1) | |
5WI0
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![BU of 5wi0 by Molmil](/molmil-images/mine/5wi0) | |
6BKY
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![BU of 6bky by Molmil](/molmil-images/mine/6bky) | Novel Binding Modes of Inhibition of Wild-Type IDH1: Allosteric Inhibition with Cmpd2 | Descriptor: | (2S)-2-hydroxybutanedioic acid, 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | 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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6BL1
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![BU of 6bl1 by Molmil](/molmil-images/mine/6bl1) | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd13 | Descriptor: | (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, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | 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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6BKZ
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![BU of 6bkz by Molmil](/molmil-images/mine/6bkz) | Novel Modes of Inhibition of Wild-Type IDH1: Non-equivalent Allosteric Inhibition with Cmpd3 | Descriptor: | (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 | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | 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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6BL0
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![BU of 6bl0 by Molmil](/molmil-images/mine/6bl0) | Novel Modes of Inhibition of Wild-Type IDH1:Direct Covalent Modification of His315 with Cmpd11 | Descriptor: | (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, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | 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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6BL2
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![BU of 6bl2 by Molmil](/molmil-images/mine/6bl2) | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd15 | Descriptor: | 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, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | 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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6BKX
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![BU of 6bkx by Molmil](/molmil-images/mine/6bkx) | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd1 | Descriptor: | (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, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | 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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