2IFD
 
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7SCZ
 | | Nuc147 bound to multiple BRCTs | | Descriptor: | DNA (147-MER), Histone H2A, Histone H2B type 1-J, ... | | Authors: | Muthurajan, U.M, Rudolph, J. | | Deposit date: | 2021-09-29 | | Release date: | 2022-01-19 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | The BRCT domain of PARP1 binds intact DNA and mediates intrastrand transfer.
Mol.Cell, 81, 2021
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2IFV
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8UVL
 | | Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site | | Descriptor: | 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | | Authors: | Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A. | | Deposit date: | 2023-11-03 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model.
J.Med.Chem., 67, 2024
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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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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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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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1XXE
 | | RDC refined solution structure of the AaLpxC/TU-514 complex | | Descriptor: | 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-3-O-MYRISTOYL-D-GLUCITOL, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Coggins, B.E, McClerren, A.L, Jiang, L, Li, X, Rudolph, J, Hindsgaul, O, Raetz, C.R.H, Zhou, P. | | Deposit date: | 2004-11-04 | | Release date: | 2004-11-23 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Refined Solution Structure of the LpxC-TU-514 Complex and pK(a) Analysis of an Active Site Histidine: Insights into the Mechanism and Inhibitor Design
Biochemistry, 44, 2005
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6OPK
 | | Phosphorylated ERK2 with Vertex-11e | | Descriptor: | 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide, Mitogen-activated protein kinase 1 | | Authors: | Vigers, G.P, Rudolph, J. | | Deposit date: | 2019-04-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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4PP7
 | | Highly Potent and Selective 3-N-methylquinazoline-4(3H)-one Based Inhibitors of B-RafV600E Kinase | | Descriptor: | N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide, Serine/threonine-protein kinase B-raf | | Authors: | Wenglowsky, S, Ren, L, Grina, J, Hansen, J.D, Laird, E.R, Moreno, D, Dinkel, V, Gloor, S.L, Hastings, G, Rana, S, Rasor, K, Sturgis, H.L, Voegtli, W.C, Vigers, G.P.A, Willis, B, Mathieu, S, Rudolph, J. | | Deposit date: | 2014-02-26 | | Release date: | 2014-04-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Highly potent and selective 3-N-methylquinazoline-4(3H)-one based inhibitors of B-Raf(V600E) kinase.
Bioorg.Med.Chem.Lett., 24, 2014
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2A2K
 | | Crystal Structure of an active site mutant, C473S, of Cdc25B Phosphatase Catalytic Domain | | Descriptor: | CHLORIDE ION, M-phase inducer phosphatase 2, SULFATE ION | | Authors: | Sohn, J, Parks, J, Buhrman, G, Brown, P, Kristjansdottir, K, Safi, A, Yang, W, Edelsbrunner, H, Rudolph, J. | | Deposit date: | 2005-06-22 | | Release date: | 2006-01-03 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Experimental Validation of the Docking Orientation of Cdc25 with Its Cdk2-CycA Protein Substrate.
Biochemistry, 44, 2005
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1YML
 | | Crystal Structure of the CDC25B phosphatase catalytic domain with the active site cysteine in the sulfenic form | | Descriptor: | CHLORIDE ION, M-phase inducer phosphatase 2 | | Authors: | Buhrman, G.K, Parker, B, Sohn, J, Rudolph, J, Mattos, C. | | Deposit date: | 2005-01-21 | | Release date: | 2005-04-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Mechanism of Oxidative Regulation of the Phosphatase Cdc25B via an Intramolecular Disulfide Bond
Biochemistry, 44, 2005
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1YMK
 | | Crystal Structure of the CDC25B phosphatase catalytic domain in the apo form | | Descriptor: | CHLORIDE ION, M-phase inducer phosphatase 2 | | Authors: | Buhrman, G.K, Parker, B, Sohn, J, Rudolph, J, Mattos, C. | | Deposit date: | 2005-01-21 | | Release date: | 2005-04-12 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Mechanism of Oxidative Regulation of the Phosphatase Cdc25B via an Intramolecular Disulfide Bond
Biochemistry, 44, 2005
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1YS0
 | | Crystal Structure of the CDC25B phosphatase catalytic domain with the active site cysteine in the disulfide form | | Descriptor: | CHLORIDE ION, M-phase inducer phosphatase 2 | | Authors: | Buhrman, G.K, Parker, B, Sohn, J, Rudolph, J, Mattos, C. | | Deposit date: | 2005-02-05 | | Release date: | 2005-04-12 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Mechanism of Oxidative Regulation of the Phosphatase Cdc25B via an Intramolecular Disulfide Bond
Biochemistry, 44, 2005
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1YM9
 | | Crystal structure of the CDC25B phosphatase catalytic domain with the active site cysteine in the sulfinic form | | Descriptor: | CHLORIDE ION, M-phase inducer phosphatase 2 | | Authors: | Buhrman, G.K, Parker, B, Sohn, J, Rudolph, J, Mattos, C. | | Deposit date: | 2005-01-20 | | Release date: | 2005-04-12 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Mechanism of Oxidative Regulation of the Phosphatase Cdc25B via an Intramolecular Disulfide Bond
Biochemistry, 44, 2005
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1YMD
 | | Crystal Structure of the CDC25B phosphatase catalytic domain with the active site cysteine in the sulfonic form | | Descriptor: | CHLORIDE ION, M-phase inducer phosphatase 2 | | Authors: | Buhrman, G.K, Parker, B, Sohn, J, Rudolph, J, Mattos, C. | | Deposit date: | 2005-01-20 | | Release date: | 2005-04-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Mechanism of Oxidative Regulation of the Phosphatase Cdc25B via an Intramolecular Disulfide Bond
Biochemistry, 44, 2005
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7SCY
 | | Nuc147 bound to single BRCT | | Descriptor: | DNA (147-MER), Histone H2A, Histone H2B type 1-J, ... | | Authors: | Muthurajan, U.M, Rudolph, J.R. | | Deposit date: | 2021-09-29 | | Release date: | 2022-01-12 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | The BRCT domain of PARP1 binds intact DNA and mediates intrastrand transfer.
Mol.Cell, 81, 2021
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5IME
 | | Crystal structure of P21-activated kinase 1 (PAK1) in complex with compound 9 | | Descriptor: | 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1 | | Authors: | Li, D, Wang, W. | | Deposit date: | 2016-03-06 | | Release date: | 2016-05-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.217 Å) | | Cite: | Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window.
J.Med.Chem., 59, 2016
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7MDP
 | | KRas G12C in complex with G-2897 | | Descriptor: | 1,2-ETHANEDIOL, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 4-(trifluoromethyl)-1,3-benzothiazol-2-amine, ... | | Authors: | Oh, A, Frank, Y, Wang, W. | | Deposit date: | 2021-04-05 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors.
Nat.Biotechnol., 40, 2022
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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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8E1O
 | | Crystal structure of hTEAD2 bound to a methoxypyridine lipid pocket binder | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide, Transcriptional enhancer factor TEF-4 | | Authors: | Noland, C.L, Dey, A, Zbieg, J, Crawford, J. | | Deposit date: | 2022-08-10 | | Release date: | 2023-08-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Targeting the Hippo pathway in cancers via ubiquitination dependent TEAD degradation
Biorxiv, 2024
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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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6XLO
 | | Crystal structure of bRaf in complex with inhibitor | | Descriptor: | 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide, IODIDE ION, Serine/threonine-protein kinase B-raf | | Authors: | Yin, J, Eigenbrot, C, Wang, W. | | Deposit date: | 2020-06-28 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.493 Å) | | Cite: | Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3 H )-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor.
J.Med.Chem., 64, 2021
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7RP3
 | | Crystal structure of GNE-1952 alkylated KRAS G12C in complex with 2H11 CLAMP | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GLYCEROL, ... | | Authors: | Oh, A, Tam, C, Wang, W. | | Deposit date: | 2021-08-03 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors.
Nat.Biotechnol., 40, 2022
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7RP2
 | | Crystal structure of Kas G12C in complex with 2H11 CLAMP | | Descriptor: | 1,2-ETHANEDIOL, CACODYLATE ION, GTPase KRas, ... | | Authors: | Oh, A, Tam, C, Wang, W. | | Deposit date: | 2021-08-03 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors.
Nat.Biotechnol., 40, 2022
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