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4NBK
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BU of 4nbk by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
Descriptor: 2-{[(3-methylpyridin-2-yl)amino]methyl}phenol, Caspase-6, PHOSPHATE ION
Authors:Murray, J.M, Steffek, M.
Deposit date:2013-10-23
Release date:2014-01-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.936 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4N7J
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BU of 4n7j by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
Descriptor: 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one, Caspase-6, PHOSPHATE ION
Authors:Murray, J.M, Steffek, M.
Deposit date:2013-10-15
Release date:2013-12-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.673 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4NBL
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BU of 4nbl by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
Descriptor: 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol, Caspase-6, PHOSPHATE ION
Authors:Murray, J.M, Steffek, M.
Deposit date:2013-10-23
Release date:2014-01-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.756 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4N5D
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BU of 4n5d by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6: Cpd1
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one, Caspase-6, ...
Authors:Murray, J.M, Steffek, M.
Deposit date:2013-10-09
Release date:2013-12-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4NBN
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BU of 4nbn by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
Descriptor: 2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol, Caspase-6, PHOSPHATE ION
Authors:Murray, J.M, Steffek, M.
Deposit date:2013-10-23
Release date:2013-12-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4RQV
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BU of 4rqv by Molmil
Crystal structure of PDK1 in complex with ATP and the PIF-pocket ligand RS2
Descriptor: 3-phosphoinositide-dependent protein kinase 1, ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, ...
Authors:Rettenmaier, T.J, Wells, J.A.
Deposit date:2014-11-05
Release date:2014-12-17
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.502 Å)
Cite:A small-molecule mimic of a peptide docking motif inhibits the protein kinase PDK1.
Proc.Natl.Acad.Sci.USA, 111, 2014
4RQK
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BU of 4rqk by Molmil
Crystal structure of PDK1 in complex with ATP and the PIF-pocket ligand RS1
Descriptor: 3-phosphoinositide-dependent protein kinase 1, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Rettenmaier, T.J, Wells, J.A.
Deposit date:2014-11-03
Release date:2014-12-17
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:A small-molecule mimic of a peptide docking motif inhibits the protein kinase PDK1.
Proc.Natl.Acad.Sci.USA, 111, 2014
4RRV
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BU of 4rrv by Molmil
Crystal structure of PDK1 in complex with ATP and PIFtide
Descriptor: 3-phosphoinositide-dependent protein kinase 1, ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, ...
Authors:Rettenmaier, T.J, Wells, J.A.
Deposit date:2014-11-06
Release date:2014-12-17
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.412 Å)
Cite:A small-molecule mimic of a peptide docking motif inhibits the protein kinase PDK1.
Proc.Natl.Acad.Sci.USA, 111, 2014
3HD3
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BU of 3hd3 by Molmil
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
3R7N
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BU of 3r7n by Molmil
Caspase-2 bound with two copies of Ac-DVAD-CHO
Descriptor: Caspase-2 subunit p12, Caspase-2 subunit p18, Peptide Inhibitor (ACE)DVAD-CHO
Authors:Tang, Y, Wells, J, Arkin, M.
Deposit date:2011-03-22
Release date:2011-07-27
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Structural and enzymatic insights into caspase-2 protein substrate recognition and catalysis.
J.Biol.Chem., 286, 2011
3I06
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BU of 3i06 by Molmil
Crystal structure of cruzain covalently bound to a purine nitrile
Descriptor: 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile, Cruzipain
Authors:Ferreira, R.S, Shoichet, B.K, McKerrow, J.H.
Deposit date:2009-06-24
Release date:2009-12-15
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Identification and optimization of inhibitors of trypanosomal cysteine proteases: cruzain, rhodesain, and TbCatB.
J.Med.Chem., 53, 2010
3R5J
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BU of 3r5j by Molmil
Crystal structure of active caspase-2 bound with Ac-ADVAD-CHO
Descriptor: Caspase-2 subunit p12, Caspase-2 subunit p18, Peptide Inhibitor (ACE)ADVAD-CHO
Authors:Tang, Y, Wells, J, Arkin, M.
Deposit date:2011-03-18
Release date:2011-07-27
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Structural and enzymatic insights into caspase-2 protein substrate recognition and catalysis.
J.Biol.Chem., 286, 2011
3R6L
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BU of 3r6l by Molmil
Caspase-2 T380A bound with Ac-VDVAD-CHO
Descriptor: Caspase-2 subunit p12, Caspase-2 subunit p18, Peptide Inhibitor (ACE)VDVAD-CHO
Authors:Tang, Y, Wells, J, Arkin, M.
Deposit date:2011-03-21
Release date:2011-07-27
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and enzymatic insights into caspase-2 protein substrate recognition and catalysis.
J.Biol.Chem., 286, 2011
3R7B
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BU of 3r7b by Molmil
Caspase-2 bound to one copy of Ac-DVAD-CHO
Descriptor: Caspase-2 subunit p12, Caspase-2 subunit p18, Peptide Inhibitor (ACE)DVAD-CHO
Authors:Tang, Y, Wells, J, Arkin, M.
Deposit date:2011-03-22
Release date:2011-07-27
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural and enzymatic insights into caspase-2 protein substrate recognition and catalysis.
J.Biol.Chem., 286, 2011
3R6G
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BU of 3r6g by Molmil
Crystal structure of active caspase-2 bound with Ac-VDVAD-CHO
Descriptor: Caspase-2 subunit p12, Caspase-2 subunit p18, Peptide Inhibitor (ACE)VDVAD-CHO
Authors:Tang, Y, Wells, J, Arkin, M.
Deposit date:2011-03-21
Release date:2011-07-27
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Structural and enzymatic insights into caspase-2 protein substrate recognition and catalysis.
J.Biol.Chem., 286, 2011
3R7S
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BU of 3r7s by Molmil
Crystal Structure of Apo Caspase2
Descriptor: Caspase-2 subunit p12, Caspase-2 subunit p18
Authors:Tang, Y, Wells, J, Arkin, M.
Deposit date:2011-03-22
Release date:2011-07-27
Last modified:2019-07-17
Method:X-RAY DIFFRACTION (2.252 Å)
Cite:Structural and enzymatic insights into caspase-2 protein substrate recognition and catalysis.
J.Biol.Chem., 286, 2011
6XXC
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BU of 6xxc by Molmil
Ternary complex of 14-3-3 sigma (C38N), Estrogen Related Receptor gamma (DBD) phosphopeptide, and disulfide PPI stabilizer 4
Descriptor: 14-3-3 protein sigma, CHLORIDE ION, Estrogen Related Receptor gamma phosphopeptide, ...
Authors:Somsen, B.A, Ottmann, C.
Deposit date:2020-01-27
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
6Y3W
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BU of 6y3w by Molmil
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
6Y1D
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BU of 6y1d by Molmil
Binary complex of 14-3-3 sigma (C38N) with the Estrogen Related Receptor gamma (DBD) phosphopeptide
Descriptor: 14-3-3 protein sigma, CHLORIDE ION, Estrogen related receptor gamma phosphopeptide, ...
Authors:Somsen, B.A, Ottmann, C.
Deposit date:2020-02-12
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Fluorescence Anisotropy-Based Tethering for Discovery of Protein-Protein Interaction Stabilizers.
Acs Chem.Biol., 15, 2020
6Y58
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BU of 6y58 by Molmil
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
6Y18
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BU of 6y18 by Molmil
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
8BZF
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BU of 8bzf by Molmil
FC-J acetonide stabilizer of 14-3-3 and ERalpha
Descriptor: 14-3-3 protein sigma, ERalpha peptide, Fusicoccin J-acetonide, ...
Authors:Visser, E.J, Ottmann, C.
Deposit date:2022-12-14
Release date:2023-12-27
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Stabilization of the Estrogen receptor alpha - 14-3-3 interaction as a potential intervention strategy for endocrine resistance in breast cancer
To Be Published
8BZC
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BU of 8bzc by Molmil
co-soaked stabilizers for ERa - 14-3-3 interaction (884_AZ244)
Descriptor: 14-3-3 protein sigma, 2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide, 4-[(~{R})-azanyl(oxidanyl)methyl]-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide, ...
Authors:Visser, E.J, Sijbesma, E, Ottmann, C.
Deposit date:2022-12-14
Release date:2023-12-27
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Linked-fragment stabilizers of 14-3-3 protein-protein interactions
To Be Published
8C04
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BU of 8c04 by Molmil
Co-soaked stabilizers for ERa - 14-3-3 interaction (884_AZ354)
Descriptor: 14-3-3 protein sigma, 2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide, 4-chloranyl-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide, ...
Authors:Visser, E.J, Sijbesma, E, Ottmann, C.
Deposit date:2022-12-15
Release date:2023-08-02
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking.
Angew.Chem.Int.Ed.Engl., 62, 2023
8BZA
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BU of 8bza by Molmil
single soak stabilizer for ERa - 14-3-3 interaction (AZ555)
Descriptor: 14-3-3 protein sigma, 4-methyl-5-phenyl-thiophene-2-carboximidamide, ERalpha peptide, ...
Authors:Visser, E.J, Sijbesma, E, Ottmann, C.
Deposit date:2022-12-14
Release date:2023-08-02
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking.
Angew.Chem.Int.Ed.Engl., 62, 2023

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