8A68
 
 | | Small molecule stabilizer (compound 5) for C-RAF(pS259) and 14-3-3 | | Descriptor: | 14-3-3 protein sigma, MAGNESIUM ION, RAF proto-oncogene serine/threonine-protein kinase, ... | | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | Deposit date: | 2022-06-16 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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8A6F
 | | Small molecule stabilizer (compound 8) for C-RAF and 14-3-3 | | Descriptor: | 1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one, 14-3-3 protein sigma, CHLORIDE ION, ... | | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | Deposit date: | 2022-06-17 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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8AFN
 | | Small molecule stabilizer (compound 1) for ERalpha and 14-3-3 | | Descriptor: | 1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide, 14-3-3 protein sigma, Estrogen receptor, ... | | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | Deposit date: | 2022-07-18 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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1M47
 | | Crystal Structure of Human Interleukin-2 | | Descriptor: | SULFATE ION, interleukin-2 | | Authors: | Arkin, M.A, Randal, M, DeLano, W.L, Hyde, J, Luong, T.N, Oslob, J.D, Raphael, D.R, Taylor, L, Wang, J, Wells, J.A, McDowell, R.S, Wells, J.A, Braisted, A.C. | | Deposit date: | 2002-07-02 | | Release date: | 2002-07-31 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Binding of small molecules to an adaptive protein-protein interface.
Proc.Natl.Acad.Sci.USA, 100, 2003
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4W5B
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3HD3
 | | High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047 | | Descriptor: | (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide, 1,2-ETHANEDIOL, Cruzipain, ... | | Authors: | Kerr, I.D, Debnath, M, Brinen, L.S. | | Deposit date: | 2009-05-06 | | Release date: | 2009-10-06 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Novel non-peptidic vinylsulfones targeting the S2 and S3 subsites of parasite cysteine proteases.
Bioorg.Med.Chem.Lett., 19, 2009
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8FCN
 | | Cryo-EM structure of p97:UBXD1 VIM-only state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase, UBX domain-containing protein 6 | | Authors: | Braxton, J.R, Tucker, M.R, Tse, E, Southworth, D.R. | | Deposit date: | 2022-12-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | The p97/VCP adaptor UBXD1 drives AAA+ remodeling and ring opening through multi-domain tethered interactions.
Nat.Struct.Mol.Biol., 30, 2023
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8FCT
 | | Cryo-EM structure of p97:UBXD1 lariat mutant | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase, UBX domain-containing protein 6 | | Authors: | Braxton, J.R, Tucker, M.R, Tse, E, Southworth, D.R. | | Deposit date: | 2022-12-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.42 Å) | | Cite: | The p97/VCP adaptor UBXD1 drives AAA+ remodeling and ring opening through multi-domain tethered interactions.
Nat.Struct.Mol.Biol., 30, 2023
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8FCP
 | | Cryo-EM structure of p97:UBXD1 para state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase, UBX domain-containing protein 6 | | Authors: | Braxton, J.R, Tucker, M.R, Tse, E, Southworth, D.R. | | Deposit date: | 2022-12-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.52 Å) | | Cite: | The p97/VCP adaptor UBXD1 drives AAA+ remodeling and ring opening through multi-domain tethered interactions.
Nat.Struct.Mol.Biol., 30, 2023
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8FCO
 | | Cryo-EM structure of p97:UBXD1 meta state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase, UBX domain-containing protein 6 | | Authors: | Braxton, J.R, Tucker, M.R, Tse, E, Southworth, D.R. | | Deposit date: | 2022-12-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.31 Å) | | Cite: | The p97/VCP adaptor UBXD1 drives AAA+ remodeling and ring opening through multi-domain tethered interactions.
Nat.Struct.Mol.Biol., 30, 2023
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8FCL
 | | Cryo-EM structure of p97:UBXD1 closed state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase, UBX domain-containing protein 6 | | Authors: | Braxton, J.R, Tucker, M.R, Tse, E, Southworth, D.R. | | Deposit date: | 2022-12-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.51 Å) | | Cite: | The p97/VCP adaptor UBXD1 drives AAA+ remodeling and ring opening through multi-domain tethered interactions.
Nat.Struct.Mol.Biol., 30, 2023
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8FCR
 | | Cryo-EM structure of p97:UBXD1 H4-bound state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase, UBX domain-containing protein 6 | | Authors: | Braxton, J.R, Tucker, M.R, Tse, E, Southworth, D.R. | | Deposit date: | 2022-12-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (4.12 Å) | | Cite: | The p97/VCP adaptor UBXD1 drives AAA+ remodeling and ring opening through multi-domain tethered interactions.
Nat.Struct.Mol.Biol., 30, 2023
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8FCQ
 | | Cryo-EM structure of p97:UBXD1 PUB-in state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase, UBX domain-containing protein 6 | | Authors: | Braxton, J.R, Tucker, M.R, Tse, E, Southworth, D.R. | | Deposit date: | 2022-12-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.93 Å) | | Cite: | The p97/VCP adaptor UBXD1 drives AAA+ remodeling and ring opening through multi-domain tethered interactions.
Nat.Struct.Mol.Biol., 30, 2023
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8FCM
 | | Cryo-EM structure of p97:UBXD1 open state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase, UBX domain-containing protein 6 | | Authors: | Braxton, J.R, Tucker, M.R, Tse, E, Southworth, D.R. | | Deposit date: | 2022-12-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.27 Å) | | Cite: | The p97/VCP adaptor UBXD1 drives AAA+ remodeling and ring opening through multi-domain tethered interactions.
Nat.Struct.Mol.Biol., 30, 2023
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4W5C
 | | Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide). | | Descriptor: | 4,6-difluoro-1,3-benzothiazol-2-amine, Cruzipain, N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide, ... | | Authors: | Tochowicz, A, McKerrow, J.H, Craik, C.S. | | Deposit date: | 2014-08-17 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.27 Å) | | Cite: | Applying Fragments Based- Drug Design to identify multiple binding modes on cysteine protease.
To Be Published
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7TCZ
 | | Human cytomegalovirus protease mutant (C84A, C87A, C138A, C202A) in complex with inhibitor | | Descriptor: | Assemblin, [1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate | | Authors: | Hulce, K.R, Bohn, M, Ongpipattanakul, C, Jaishankar, P, Renslo, A.R, Craik, C.S. | | Deposit date: | 2021-12-29 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Inhibiting a dynamic viral protease by targeting a non-catalytic cysteine.
Cell Chem Biol, 29, 2022
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4HVA
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4XZ0
 | | ZAP-70-tSH2:compound-A complex | | Descriptor: | 1-(3-{5-[(3-chlorobenzyl)sulfonyl]-1H-tetrazol-1-yl}phenyl)ethanone, SULFATE ION, Tyrosine-protein kinase ZAP-70 | | Authors: | Barros, T, Kuriyan, J, Visperas, P.R, Winger, J.A. | | Deposit date: | 2015-02-03 | | Release date: | 2015-06-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Modification by covalent reaction or oxidation of cysteine residues in the tandem-SH2 domains of ZAP-70 and Syk can block phosphopeptide binding.
Biochem. J., 465, 2015
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4XZ1
 | | ZAP-70-tSH2:Compound-B adduct | | Descriptor: | 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol, Tyrosine-protein kinase ZAP-70, doubly phosphorylated ITAM peptide | | Authors: | Barros, T, Kuriyan, J, Winger, J.A, Visperas, P.R. | | Deposit date: | 2015-02-03 | | Release date: | 2015-07-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Modification by covalent reaction or oxidation of cysteine residues in the tandem-SH2 domains of ZAP-70 and Syk can block phosphopeptide binding.
Biochem. J., 465, 2015
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6Y3W
 | | Ternary complex of 14-3-3 sigma (C38N), Estrogen Related Receptor gamma (DBD) phosphopeptide, and disulfide PPI stabilizer 1 | | Descriptor: | 14-3-3 protein sigma, 3-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide, CHLORIDE ION, ... | | Authors: | Somsen, B.A, Ottmann, C. | | Deposit date: | 2020-02-19 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Fluorescence Anisotropy-Based Tethering for Discovery of Protein-Protein Interaction Stabilizers.
Acs Chem.Biol., 15, 2020
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6Y1D
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6Y58
 | | Binary complex of 14-3-3 sigma (C38N) with the Estrogen Related Receptor gamma (LBD) phosphopeptide | | Descriptor: | 14-3-3 protein sigma, Estrogen Related Receptor gamma phosphopeptide, MAGNESIUM ION | | Authors: | Somsen, B.A, Sijbesma, E, Leijten-van de Gevel, I.A, Ottmann, C. | | Deposit date: | 2020-02-25 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.904 Å) | | Cite: | Fluorescence Anisotropy-Based Tethering for Discovery of Protein-Protein Interaction Stabilizers.
Acs Chem.Biol., 15, 2020
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6Y18
 | | Ternary complex of 14-3-3 sigma (C38N), Estrogen Related Receptor gamma (DBD) phosphopeptide, and disulfide PPI stabilizer 3 | | Descriptor: | 14-3-3 protein sigma, 4-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide, CHLORIDE ION, ... | | Authors: | Somsen, B.A, Ottmann, C. | | Deposit date: | 2020-02-11 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Fluorescence Anisotropy-Based Tethering for Discovery of Protein-Protein Interaction Stabilizers.
Acs Chem.Biol., 15, 2020
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7BA7
 | | Cys-42-tethered stabilizer 9 of 14-3-3(sigma)/ERa PPI | | Descriptor: | 14-3-3 protein sigma, 2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide, Estrogen receptor, ... | | Authors: | Sijbesma, E, Ottmann, C. | | Deposit date: | 2020-12-15 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Exploration of a 14-3-3 PPI Pocket by Covalent Fragments as Stabilizers.
Acs Med.Chem.Lett., 12, 2021
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7BA5
 | | Cys-42-tethered stabilizer 7 of 14-3-3(sigma)/ERa PPI | | Descriptor: | 14-3-3 protein sigma, 2-(4-fluoranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide, Estrogen receptor, ... | | Authors: | Sijbesma, E, Ottmann, C. | | Deposit date: | 2020-12-15 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Exploration of a 14-3-3 PPI Pocket by Covalent Fragments as Stabilizers.
Acs Med.Chem.Lett., 12, 2021
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