8UCC
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![BU of 8ucc by Molmil](/molmil-images/mine/8ucc) | IRAK4 in complex with compound 20 | Descriptor: | (4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Metrick, C.M, Chodaparambil, J.V. | Deposit date: | 2023-09-26 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Discovery of 7-Isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)- N -(6-methylpyrazolo[1,5- a ]pyrimidin-3-yl)imidazo[1,2- a ]pyrimidine-6-carboxamide (BIO-7488), a Potent, Selective, and CNS-Penetrant IRAK4 Inhibitor for the Treatment of Ischemic Stroke. J.Med.Chem., 67, 2024
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4I6S
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![BU of 4i6s by Molmil](/molmil-images/mine/4i6s) | Structure of RSL mutant W76A in complex with L-fucose | Descriptor: | 1,2-ETHANEDIOL, Putative fucose-binding lectin protein, TETRAETHYLENE GLYCOL, ... | Authors: | Audfray, A, Arnaud, J, Varrot, A, Imberty, A. | Deposit date: | 2012-11-30 | Release date: | 2013-07-31 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Reduction of lectin valency drastically changes glycolipid dynamics in membranes but not surface avidity Acs Chem.Biol., 8, 2013
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6URC
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![BU of 6urc by Molmil](/molmil-images/mine/6urc) | Crystal structure of IRE1a in complex with compound 18 | Descriptor: | 2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide, GLYCEROL, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Wallweber, H.H, Wang, W. | Deposit date: | 2019-10-23 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Disruption of IRE1 alpha through its kinase domain attenuates multiple myeloma. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6W3K
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![BU of 6w3k by Molmil](/molmil-images/mine/6w3k) | Structure of unphosphorylated human IRE1 bound to G-9807 | Descriptor: | 4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Lammens, A, Wang, W, Ferri, E, Rudolph, J. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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6W3E
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![BU of 6w3e by Molmil](/molmil-images/mine/6w3e) | Structure of phosphorylated IRE1 in complex with G-0701 | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1, methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate | Authors: | Ferri, E, Wang, W, Joachim, R, Mortara, K. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.737 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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6W39
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![BU of 6w39 by Molmil](/molmil-images/mine/6w39) | Structure of unphosphorylated IRE1 in complex with G-1749 | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1, ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate | Authors: | Ferri, E, Wang, W, Joachim, R, Mortara, K. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.736 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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6W3B
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![BU of 6w3b by Molmil](/molmil-images/mine/6w3b) | Structure of apo unphosphorylated IRE1 | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Wallweber, H, Mortara, K, Ferri, E, Rudolph, J, Wang, W. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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6W3C
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![BU of 6w3c by Molmil](/molmil-images/mine/6w3c) | Structure of phosphorylated apo IRE1 | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Wallweber, H, Mortara, K, Ferri, E, Wang, W, Rudolph, J. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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6W3A
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![BU of 6w3a by Molmil](/molmil-images/mine/6w3a) | Structure of unphosphorylated IRE1 in complex with G-7658 | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1, ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide | Authors: | Ferri, E, Wang, W, Joachim, R, Mortara, K. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.606 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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4QUC
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![BU of 4quc by Molmil](/molmil-images/mine/4quc) | Crystal structure of chromodomain of Rhino | Descriptor: | RE36324p | Authors: | Li, S, Patel, D.J. | Deposit date: | 2014-07-10 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.502 Å) | Cite: | Transgenerationally inherited piRNAs trigger piRNA biogenesis by changing the chromatin of piRNA clusters and inducing precursor processing. Genes Dev., 28, 2014
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4QUF
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![BU of 4quf by Molmil](/molmil-images/mine/4quf) | crystal structure of chromodomain of Rhino with H3K9me3 | Descriptor: | H3(1-15)K9me3 peptide, RE36324p | Authors: | Li, S, Patel, D.J. | Deposit date: | 2014-07-10 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | Transgenerationally inherited piRNAs trigger piRNA biogenesis by changing the chromatin of piRNA clusters and inducing precursor processing. Genes Dev., 28, 2014
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6AHE
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![BU of 6ahe by Molmil](/molmil-images/mine/6ahe) | Crystal structure of enoyl-ACP reductase from Acinetobacter baumannii in complex with NAD and AFN-1252 | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Rani, S.T, Nataraj, V, Laxminarasimhan, A, Thomas, A, Krishnamurthy, N. | Deposit date: | 2018-08-17 | Release date: | 2019-08-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Ternary complex formation of AFN-1252 with Acinetobacter baumannii FabI and NADH: Crystallographic and biochemical studies. Chem.Biol.Drug Des., 96, 2020
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3CTB
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![BU of 3ctb by Molmil](/molmil-images/mine/3ctb) | Tethered PXR-LBD/SRC-1p apoprotein | Descriptor: | Pregnane X receptor, Linker, Steroid receptor coactivator 1 | Authors: | Lesburg, C.A. | Deposit date: | 2008-04-11 | Release date: | 2008-12-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Construction and characterization of a fully active PXR/SRC-1 tethered protein with increased stability Protein Eng.Des.Sel., 21, 2008
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3NS7
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![BU of 3ns7 by Molmil](/molmil-images/mine/3ns7) | |