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7SCZ
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BU of 7scz by Molmil
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
2IFD
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BU of 2ifd by Molmil
Crystal structure of a remote binding site mutant, R492L, of CDC25B Phosphatase catalytic domain
Descriptor: CHLORIDE ION, M-phase inducer phosphatase 2, SULFATE ION
Authors:Rudolph, J, Buhrman, G.
Deposit date:2006-09-20
Release date:2007-02-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Kinetic and structural studies of specific protein-protein interactions in substrate catalysis by Cdc25B phosphatase.
Biochemistry, 46, 2007
2IFV
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BU of 2ifv by Molmil
Crystal structure of an active site mutant, C473D, of CDC25B phosphatase catalytic domain
Descriptor: CHLORIDE ION, M-phase inducer phosphatase 2
Authors:Rudolph, J, Buhrman, G.
Deposit date:2006-09-21
Release date:2007-02-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Kinetic and structural studies of specific protein-protein interactions in substrate catalysis by Cdc25B phosphatase.
Biochemistry, 46, 2007
6W3B
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BU of 6w3b by Molmil
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
8UVL
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BU of 8uvl by Molmil
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
6W3C
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BU of 6w3c by Molmil
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
6W3K
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BU of 6w3k by Molmil
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
6OPK
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BU of 6opk by Molmil
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
2A2K
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BU of 2a2k by Molmil
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
1YM9
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BU of 1ym9 by Molmil
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
1YMD
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BU of 1ymd by Molmil
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
1YML
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BU of 1yml by Molmil
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
1YMK
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BU of 1ymk by Molmil
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
1YS0
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BU of 1ys0 by Molmil
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
4PP7
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BU of 4pp7 by Molmil
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
1XXE
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BU of 1xxe by Molmil
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
7SCY
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BU of 7scy by Molmil
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
5IME
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BU of 5ime by Molmil
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
8E1O
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BU of 8e1o by Molmil
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
1QCZ
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BU of 1qcz by Molmil
CRYSTAL STRUCTURE OF E. COLI PURE, AN UNUSUAL MUTASE THAT CATALYZES THE CONVERSION OF N5-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE (N5-CAIR) TO 4-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE (CAIR) IN THE PURINE BIOSYNTHETIC PATHWAY
Descriptor: N5-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE MUTASE
Authors:Ealick, S.E, Mathews, I.I.
Deposit date:1999-05-10
Release date:1999-11-10
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structure of Escherichia coli PurE, an unusual mutase in the purine biosynthetic pathway.
Structure Fold.Des., 7, 1999
7MDP
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BU of 7mdp by Molmil
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
6W3E
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BU of 6w3e by Molmil
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
6W39
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BU of 6w39 by Molmil
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
6URC
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BU of 6urc by Molmil
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
6USJ
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BU of 6usj by Molmil
Structure of two nucleosomes bridged by human PARP2
Descriptor: Histone H2A, Histone H2B type 1-J, Histone H3.1, ...
Authors:Gaullier, G, Bowerman, S, Luger, K.
Deposit date:2019-10-27
Release date:2020-10-14
Last modified:2024-03-06
Method:ELECTRON MICROSCOPY (10.5 Å)
Cite:Bridging of nucleosome-proximal DNA double-strand breaks by PARP2 enhances its interaction with HPF1.
Plos One, 15, 2020

 

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