8PVR
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![BU of 8pvr by Molmil](/molmil-images/mine/8pvr) | Cryo-EM structure of horse Nhe9 bound to PI(3,5)P2 | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, Sodium/hydrogen exchanger 9 | Authors: | Kokane, S, Meier, P, Gulati, A, Delemotte, L, Drew, D. | Deposit date: | 2023-07-18 | Release date: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3.06 Å) | Cite: | PIP2 mediated oligomerization of the endosomal sodium/proton exchanger NHE9 To Be Published
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8PS0
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5FM2
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![BU of 5fm2 by Molmil](/molmil-images/mine/5fm2) | Crystal structure of hyper-phosphorylated RET kinase domain with (proximal) juxtamembrane segment | Descriptor: | 1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | Authors: | Plaza-Menacho, I, Barnouin, K, Barry, R, Borg, A, Orme, M, Mouilleron, S, Martinez-Torres, R.J, Meier, P, McDonald, N.Q. | Deposit date: | 2015-10-30 | Release date: | 2016-12-28 | Last modified: | 2019-04-24 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | RET Functions as a Dual-Specificity Kinase that Requires Allosteric Inputs from Juxtamembrane Elements. Cell Rep, 17, 2016
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5FM3
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![BU of 5fm3 by Molmil](/molmil-images/mine/5fm3) | Crystal structure of hyper-phosphorylated RET kinase domain with (proximal) juxtamembrane segment | Descriptor: | 1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | Authors: | Plaza-Menacho, I, Barnouin, K, Barry, R, Borg, A, Orme, M, Mouilleron, S, Martinez-Torres, R.J, Meier, P, McDonald, N.Q. | Deposit date: | 2015-10-30 | Release date: | 2016-12-28 | Last modified: | 2019-04-24 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | RET Functions as a Dual-Specificity Kinase that Requires Allosteric Inputs from Juxtamembrane Elements. Cell Rep, 17, 2016
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4QYY
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![BU of 4qyy by Molmil](/molmil-images/mine/4qyy) | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State | Descriptor: | (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Deng, Y, Shipps, G.W, Cooper, A, English, J.M, Annis, D.A, Carr, D, Nan, Y, Wang, T, Zhu, Y.H, Chuang, C, Dayananth, P, Hruza, A.W, Xiao, L, Jin, W, Kirschmeier, P, Windsor, W.T, Samatar, A.A. | Deposit date: | 2014-07-26 | Release date: | 2014-11-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase. J.Med.Chem., 57, 2014
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6DCG
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![BU of 6dcg by Molmil](/molmil-images/mine/6dcg) | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | Descriptor: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | Deposit date: | 2018-05-06 | Release date: | 2018-08-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology. ACS Med Chem Lett, 9, 2018
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3KSQ
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![BU of 3ksq by Molmil](/molmil-images/mine/3ksq) | Discovery of C-Imidazole Azaheptapyridine FPT Inhibitors | Descriptor: | FARNESYL DIPHOSPHATE, Farnesyltransferase, CAAX box, ... | Authors: | Zhu, H.Y, Cooper, A.B, Njoroge, G, Kirschmeier, P, Strickland, C, Hruza, A, Girijavallabhan, V.M. | Deposit date: | 2009-11-23 | Release date: | 2010-01-26 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of C-imidazole azaheptapyridine FPT inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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8RYS
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![BU of 8rys by Molmil](/molmil-images/mine/8rys) | Human IL-1beta, unliganded | Descriptor: | Interleukin-1 beta, SULFATE ION | Authors: | Rondeau, J.-M, Lehmann, S. | Deposit date: | 2024-02-09 | Release date: | 2024-03-06 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Ligandability Assessment of IL-1 beta by Integrated Hit Identification Approaches. J.Med.Chem., 67, 2024
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8RYK
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8RZB
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![BU of 8rzb by Molmil](/molmil-images/mine/8rzb) | IL-1beta in complex with covalent DEL hit | Descriptor: | 8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid, Interleukin-1 beta | Authors: | Rondeau, J.-M, Lehmann, S. | Deposit date: | 2024-02-12 | Release date: | 2024-05-22 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.836 Å) | Cite: | Ligandability Assessment of IL-1 beta by Integrated Hit Identification Approaches. J.Med.Chem., 67, 2024
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6OB0
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![BU of 6ob0 by Molmil](/molmil-images/mine/6ob0) | Compound 2 bound structure of WT Lipoprotein Lipase in Complex with GPIHBP1 Mutant N78D N82D produced in HEK293-F cells | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Arora, R, Horton, P.A, Benson, T.E, Romanowski, M.J. | Deposit date: | 2019-03-19 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Structure of lipoprotein lipase in complex with GPIHBP1. Proc.Natl.Acad.Sci.USA, 116, 2019
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6OAU
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![BU of 6oau by Molmil](/molmil-images/mine/6oau) | Apo Structure of WT Lipoprotein Lipase in Complex with GPIHBP1 Mutant N78D N82D produced in GnTI-deficient HEK293-F cells | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Glycosylphosphatidylinositol-anchored high density lipoprotein-binding protein 1, ... | Authors: | Arora, R, Horton, P.A, Benson, T.E, Romanowski, M.J. | Deposit date: | 2019-03-18 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Structure of lipoprotein lipase in complex with GPIHBP1. Proc.Natl.Acad.Sci.USA, 116, 2019
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6OAZ
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![BU of 6oaz by Molmil](/molmil-images/mine/6oaz) | Apo Structure of WT Lipoprotein Lipase in Complex with GPIHBP1 Mutant N78D N82D produced in HEK293-F cells | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Arora, R, Horton, P.A, Benson, T.E, Romanowski, M.J. | Deposit date: | 2019-03-19 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.04 Å) | Cite: | Structure of lipoprotein lipase in complex with GPIHBP1. Proc.Natl.Acad.Sci.USA, 116, 2019
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2J23
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![BU of 2j23 by Molmil](/molmil-images/mine/2j23) | Cross-reactivity and crystal structure of Malassezia sympodialis Thioredoxin (Mala s 13), a member of a new pan-allergen family | Descriptor: | THIOREDOXIN | Authors: | Limacher, A, Glaser, A.G, Meier, C, Scapozza, L, Crameri, R. | Deposit date: | 2006-08-16 | Release date: | 2006-11-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Cross-reactivity and 1.4-A crystal structure of Malassezia sympodialis thioredoxin (Mala s 13), a member of a new pan-allergen family. J Immunol., 178, 2007
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6Z3Y
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6Z3Z
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2L9M
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![BU of 2l9m by Molmil](/molmil-images/mine/2l9m) | Structure of cIAP1 CARD | Descriptor: | Baculoviral IAP repeat-containing protein 2 | Authors: | Day, C.L, Rautureau, G.J.P, Hinds, M.G. | Deposit date: | 2011-02-21 | Release date: | 2011-08-17 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | CARD-mediated autoinhibition of cIAP1's E3 ligase activity suppresses cell proliferation and migration. Mol.Cell, 42, 2011
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6CPW
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![BU of 6cpw by Molmil](/molmil-images/mine/6cpw) | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology | Descriptor: | (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Hruza, A, Hruza, A. | Deposit date: | 2018-03-14 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology. Bioorg. Med. Chem. Lett., 28, 2018
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4NJ3
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7G1I
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![BU of 7g1i by Molmil](/molmil-images/mine/7g1i) | Crystal Structure of human FABP4 in complex with 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid | Descriptor: | 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid, Fatty acid-binding protein, adipocyte, ... | Authors: | Ehler, A, Benz, J, Obst, U, Waldmeier, P, Rudolph, M.G. | Deposit date: | 2023-04-27 | Release date: | 2023-06-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Crystal Structure of a human FABP4 complex To be published
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