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7JVN
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Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Compound 24
Descriptor: 6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
Authors:Fodor, M, Stams, T.
Deposit date:2020-08-21
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.917 Å)
Cite:Identification of TNO155, an Allosteric SHP2 Inhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
7JVM
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Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor TNO155
Descriptor: (3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
Authors:Fodor, M, Stams, T.
Deposit date:2020-08-21
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.166 Å)
Cite:Identification of TNO155, an Allosteric SHP2 Inhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
7EMN
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BU of 7emn by Molmil
The atomic structure of SHP2 E76A mutant
Descriptor: Tyrosine-protein phosphatase non-receptor type 11
Authors:Luo, F, Xie, J.J, Zhu, J.D, Liu, C.
Deposit date:2021-04-14
Release date:2021-05-05
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3 Å)
Cite:A novel partially open state of SHP2 points to a "multiple gear" regulation mechanism.
J.Biol.Chem., 296, 2021
7NUF
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Vaccinia virus protein 018 in complex with STAT1
Descriptor: ACETYL GROUP, SULFATE ION, Signal transducer and activator of transcription 1-alpha/beta, ...
Authors:Pantelejevs, T, Talbot-Cooper, C, Smith, G.L, Hyvonen, M.
Deposit date:2021-03-12
Release date:2021-07-28
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.0004015 Å)
Cite:Poxviruses and paramyxoviruses use a conserved mechanism of STAT1 antagonism to inhibit interferon signaling.
Cell Host Microbe, 30, 2022
7O3D
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BU of 7o3d by Molmil
Cooperation between the intrinsically disordered and ordered regions of Spt6 regulates nucleosome and Pol II CTD binding, and nucleosome assembly
Descriptor: Transcription elongation factor SPT6
Authors:Kasiliauskaite, A, Kubicek, K, Klumpler, T, Zanova, M, Zapletal, D, Novacek, J, Stefl, R.
Deposit date:2021-04-01
Release date:2022-04-13
Last modified:2022-06-15
Method:ELECTRON MICROSCOPY (3.71 Å)
Cite:Cooperation between intrinsically disordered and ordered regions of Spt6 regulates nucleosome and Pol II CTD binding, and nucleosome assembly.
Nucleic Acids Res., 50, 2022
7O6B
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Cooperation between the intrinsically disordered and ordered regions of Spt6 regulates nucleosome and Pol II CTD binding, and nucleosome assembly
Descriptor: Transcription elongation factor SPT6
Authors:Kasiliauskaite, A, Kubicek, K, Klumpler, T, Zanova, M, Zapletal, D, Novacek, J, Stefl, R.
Deposit date:2021-04-09
Release date:2022-04-20
Last modified:2022-06-22
Method:ELECTRON MICROSCOPY (3.88 Å)
Cite:Cooperation between intrinsically disordered and ordered regions of Spt6 regulates nucleosome and Pol II CTD binding, and nucleosome assembly.
Nucleic Acids Res., 50, 2022
6NJS
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BU of 6njs by Molmil
Stat3 Core in complex with compound SD36
Descriptor: Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name)
Authors:Meagher, J.L, Stuckey, J.A.
Deposit date:2019-01-04
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo.
Cancer Cell, 36, 2019
6TLC
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Unphosphorylated human STAT3 in complex with MS3-6 monobody
Descriptor: Monobody, Signal transducer and activator of transcription 3
Authors:La Sala, G, Lau, K, Reynaud, A, Pojer, F, Hantschel, O.
Deposit date:2019-12-02
Release date:2020-07-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Selective inhibition of STAT3 signaling using monobodies targeting the coiled-coil and N-terminal domains.
Nat Commun, 11, 2020
6NUQ
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Stat3 Core in complex with compound SI109
Descriptor: Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name)
Authors:Meagher, J.L, Stuckey, J.A.
Deposit date:2019-02-01
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo.
Cancer Cell, 36, 2019
4XI2
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BU of 4xi2 by Molmil
Crystal Structure of an auto-inhibited form of Bruton's Tryrosine Kinase
Descriptor: GOLD ION, Tyrosine-protein kinase BTK
Authors:Vogan, E.M, Harrison, S.C.
Deposit date:2015-01-06
Release date:2015-02-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Autoinhibition of Bruton's tyrosine kinase (Btk) and activation by soluble inositol hexakisphosphate.
Elife, 4, 2015
6NCT
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Structure of p110alpha/niSH2 - vector data collection
Descriptor: Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, SULFATE ION, ...
Authors:Miller, M.S, Maheshwari, S, Amzel, L.M, Gabelli, S.B.
Deposit date:2018-12-12
Release date:2019-02-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Getting the Most Out of Your Crystals: Data Collection at the New High-Flux, Microfocus MX Beamlines at NSLS-II.
Molecules, 24, 2019
6UX2
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Crystal structure of ZIKV RdRp in complex with STAT2
Descriptor: Nonstructural Protein 5, SULFATE ION, Signal transducer and activator of transcription 2, ...
Authors:Wang, B, Song, J.
Deposit date:2019-11-06
Release date:2020-07-08
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.01 Å)
Cite:Structural basis for STAT2 suppression by flavivirus NS5.
Nat.Struct.Mol.Biol., 27, 2020
5MO4
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BU of 5mo4 by Molmil
ABL1 kinase (T334I_D382N) in complex with asciminib and nilotinib
Descriptor: Nilotinib, Tyrosine-protein kinase ABL1, asciminib
Authors:Cowan-Jacob, S.W.
Deposit date:2016-12-13
Release date:2017-04-05
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:The allosteric inhibitor ABL001 enables dual targeting of BCR-ABL1.
Nature, 543, 2017
2K7A
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BU of 2k7a by Molmil
Ensemble Structures of the binary complex between the SH3 and SH2 domain of interleukin-2 tyrosine kinase.
Descriptor: SH2 domain of Tyrosine-protein kinase ITK/TSK, SH3 domain of Tyrosine-protein kinase ITK/TSK
Authors:Andreotti, A.H, Severin, A.J, Fulton, D.B.
Deposit date:2008-08-08
Release date:2009-03-10
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Proline isomerization preorganizes the Itk SH2 domain for binding to the Itk SH3 domain.
J.Mol.Biol., 387, 2009
5XGJ
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BU of 5xgj by Molmil
Crystal structure of PI3K complex with an inhibitor
Descriptor: 3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ...
Authors:Song, K, Yang, X, Zhao, Y, Jian, Z.
Deposit date:2017-04-13
Release date:2018-04-25
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:Crystal structure of PI3K complex with an inhibitor
To Be Published
5XGH
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Crystal structure of PI3K complex with an inhibitor
Descriptor: 3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol, GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, ...
Authors:Song, K, Yang, X, Zhao, Y, Jian, Z.
Deposit date:2017-04-13
Release date:2018-04-25
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:New Insights into PI3K Inhibitor Design using X-ray Structures of PI3K alpha Complexed with a Potent Lead Compound.
Sci Rep, 7, 2017
5X7B
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Crystal structure of SHP2_SH2-CagA EPIYA_C peptide complex
Descriptor: CagA, Tyrosine-protein phosphatase non-receptor type 11
Authors:Senda, M, Senda, T.
Deposit date:2017-02-24
Release date:2017-09-13
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Differential Mechanisms for SHP2 Binding and Activation Are Exploited by Geographically Distinct Helicobacter pylori CagA Oncoproteins.
Cell Rep, 20, 2017
2LQN
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BU of 2lqn by Molmil
Solution structure of CRKL
Descriptor: Crk-like protein
Authors:Jankowski, W, Saleh, T, Kalodimos, C.
Deposit date:2012-03-09
Release date:2012-05-16
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Domain organization differences explain Bcr-Abl's preference for CrkL over CrkII.
Nat.Chem.Biol., 8, 2012
7XHQ
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BU of 7xhq by Molmil
Small-molecule Allosteric Regulation Mechanism of SHP2
Descriptor: 2-[(3S,4R)-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one, Tyrosine-protein phosphatase non-receptor type 11
Authors:Luo, Y, Zhu, J, Yu, K, Liu, B.
Deposit date:2022-04-09
Release date:2023-02-15
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of the SHP2 allosteric inhibitor 2-((3R,4R)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2,3-dichlorophenyl)-3-methylpyrrolo[2,1-f][1,2,4] triazin-4(3H)-one.
J Enzyme Inhib Med Chem, 38, 2023
7VXG
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Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor TK-453
Descriptor: 6-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-3-[2,3-bis(chloranyl)phenyl]sulfanyl-pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11
Authors:Li, T.H, Guo, H.T, Ji, X.Y.
Deposit date:2021-11-12
Release date:2022-03-23
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:SHP2 allosteric inhibitor TK-453 alleviates psoriasis-like skin inflammation in mice via inhibition of IL-23/Th17 axis.
Iscience, 25, 2022
3M7F
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BU of 3m7f by Molmil
Crystal structure of the Nedd4 C2/Grb10 SH2 complex
Descriptor: E3 ubiquitin-protein ligase NEDD4, Growth factor receptor-bound protein 10
Authors:Huang, Q, Szebenyi, M.
Deposit date:2010-03-16
Release date:2010-10-27
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Basis for the Interaction between the Growth Factor-binding Protein GRB10 and the E3 Ubiquitin Ligase NEDD4.
J.Biol.Chem., 285, 2010
2Y3A
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Crystal structure of p110beta in complex with icSH2 of p85beta and the drug GDC-0941
Descriptor: 2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-yl-thieno[3,2-d]pyrimidine, PHOSPHATIDYLINOSITOL 3-KINASE REGULATORY SUBUNIT BETA, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT BETA ISOFORM
Authors:Zhang, X, Vadas, O, Perisic, O, Williams, R.L.
Deposit date:2010-12-20
Release date:2011-03-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structure of Lipid Kinase P110Beta-P85Beta Elucidates an Unusual Sh2-Domain-Mediated Inhibitory Mechanism.
Mol.Cell, 41, 2011
7Z3J
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BU of 7z3j by Molmil
Structure of crystallisable rat Phospholipase C gamma 1 in complex with inositol 1,4,5-trisphosphate
Descriptor: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1, CALCIUM ION, D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE, ...
Authors:Pinotsis, N, Bunney, T.D, Katan, M.
Deposit date:2022-03-02
Release date:2022-07-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Characterization of the membrane interactions of phospholipase C gamma reveals key features of the active enzyme.
Sci Adv, 8, 2022
3BKB
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BU of 3bkb by Molmil
Crystal structure of human Feline Sarcoma Viral Oncogene Homologue (v-FES)
Descriptor: 1,2-ETHANEDIOL, Proto-oncogene tyrosine-protein kinase Fes/Fps, STAUROSPORINE, ...
Authors:Filippakopoulos, P, Salah, E, Fedorov, O, Cooper, C, Ugochukwu, E, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2007-12-06
Release date:2007-12-25
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structural Coupling of SH2-Kinase Domains Links Fes and Abl Substrate Recognition and Kinase Activation
Cell(Cambridge,Mass.), 134, 2008
6I5N
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Crystal structure of SOCS2:Elongin C:Elongin B in complex with growth hormone receptor peptide
Descriptor: COBALT (II) ION, Elongin-B, Elongin-C, ...
Authors:Kung, W.W, Ramachandran, S, Makukhin, N, Bruno, E, Ciulli, A.
Deposit date:2018-11-14
Release date:2019-05-29
Last modified:2019-06-19
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Structural insights into substrate recognition by the SOCS2 E3 ubiquitin ligase.
Nat Commun, 10, 2019

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