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5UQX
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BU of 5uqx by Molmil
USP7 in complex with GNE6776 (6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl-[3,3'-bipyridine]-6-carboxamide)
Descriptor: 6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-6-carboxamide, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Murray, J.M, Rouge, L.
Deposit date:2017-02-08
Release date:2017-10-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:USP7 small-molecule inhibitors interfere with ubiquitin binding.
Nature, 550, 2017
4N6G
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BU of 4n6g 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:2013-10-11
Release date:2014-01-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.142 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
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
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
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
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
6R5L
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BU of 6r5l by Molmil
Fragment AZ-006 binding at the p53pT387/14-3-3 sigma interface
Descriptor: 14-3-3 protein sigma, 4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide, CHLORIDE ION, ...
Authors:Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Castaldi, P, Ottmann, C.
Deposit date:2019-03-25
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.884 Å)
Cite:Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
6RK8
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BU of 6rk8 by Molmil
Fragment AZ-014 binding at the p53pT387/14-3-3 sigma interface
Descriptor: 14-3-3 protein sigma, 7-(3-azanyl-4-methyl-pyrazol-1-yl)-1-benzothiophene-2-carboximidamide, CHLORIDE ION, ...
Authors:Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C.
Deposit date:2019-04-30
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.602 Å)
Cite:Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
6RL3
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BU of 6rl3 by Molmil
Fragment AZ-003 binding at the p53pT387/14-3-3 sigma interface
Descriptor: 14-3-3 protein sigma, 5-azanyl-4-phenyl-thiophene-2-carboximidamide, CHLORIDE ION, ...
Authors:Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C.
Deposit date:2019-05-01
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
6RL6
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BU of 6rl6 by Molmil
Fragment AZ-024 binding at the p53pT387/14-3-3 sigma interface
Descriptor: 14-3-3 protein sigma, CHLORIDE ION, Cellular tumor antigen p53, ...
Authors:Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C.
Deposit date:2019-05-01
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
6RP6
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BU of 6rp6 by Molmil
Fragment AZ-019 binding at the TAZpS89/14-3-3 sigma interface
Descriptor: 14-3-3 protein sigma, 4-phenyl-5-(piperidin-4-ylmethyl)thiophene-2-carboximidamide, CALCIUM ION, ...
Authors:Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C.
Deposit date:2019-05-14
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.885 Å)
Cite:Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
6RJL
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BU of 6rjl by Molmil
Fragment AZ-018 binding at the TAZpS89/14-3-3 sigma interface
Descriptor: 14-3-3 protein sigma, 5-(3-azanylpropyl)-4-phenyl-thiophene-2-carboximidamide, TAZpS89
Authors:Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C.
Deposit date:2019-04-27
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
6RM7
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BU of 6rm7 by Molmil
Fragment AZ-026 binding at the p53pT387/14-3-3 sigma interface
Descriptor: 14-3-3 protein sigma, 5-[3-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide, CHLORIDE ION, ...
Authors:Somsen, B, Wolter, M, Guillory, X, Genet, S, Leysen, S, Patel, J, Castaldi, P, Ottmann, C.
Deposit date:2019-05-05
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
6RKK
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BU of 6rkk by Molmil
Fragment AZ-021 binding at the p53pT387/14-3-3 sigma interface
Descriptor: 14-3-3 protein sigma, 4-phenyl-5-(phenylmethyl)thiophene-2-carboximidamide, CHLORIDE ION, ...
Authors:Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C.
Deposit date:2019-04-30
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
6RWI
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BU of 6rwi by Molmil
Fragment AZ-002 binding at the p53pT387/14-3-3 sigma interface
Descriptor: 14-3-3 protein sigma, 5-phenylthiophene-2-carboximidamide, CALCIUM ION, ...
Authors:Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C.
Deposit date:2019-06-05
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
6RWS
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BU of 6rws by Molmil
Fragment AZ-009 binding at the p53pT387/14-3-3 sigma interface
Descriptor: 14-3-3 protein sigma, 4-chloranyl-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide, Cellular tumor antigen p53, ...
Authors:Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C.
Deposit date:2019-06-06
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
6RJZ
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BU of 6rjz by Molmil
Fragment AZ-015 binding at the p53pT387/14-3-3 sigma interface
Descriptor: 14-3-3 protein sigma, 7-(6-azanylpyridin-2-yl)-1-benzothiophene-2-carboximidamide, CHLORIDE ION, ...
Authors:Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Castaldi, P, Ottmann, C.
Deposit date:2019-04-29
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
6RX2
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BU of 6rx2 by Molmil
Fragment AZ-005 binding at the p53pT387/14-3-3 sigma interface
Descriptor: 14-3-3 protein sigma, 7-[[(2~{S})-1-azanylpropan-2-yl]amino]-1-benzothiophene-2-carboximidamide, CALCIUM ION, ...
Authors:Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C.
Deposit date:2019-06-07
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
6RHC
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BU of 6rhc by Molmil
Fragment AZ-003 binding at the TAZpS89/14-3-3 sigma interface
Descriptor: 14-3-3 protein sigma, 5-azanyl-4-phenyl-thiophene-2-carboximidamide, CHLORIDE ION, ...
Authors:Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Castaldi, P, Ottmann, C.
Deposit date:2019-04-19
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
6RKI
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BU of 6rki by Molmil
Fragment AZ-023 binding at the p53pT387/14-3-3 sigma interface
Descriptor: 14-3-3 protein sigma, 5-[(3-aminophenyl)amino]-4-phenyl-thiophene-2-carboximidamide, CHLORIDE ION, ...
Authors:Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Castaldi, P, Ottmann, C.
Deposit date:2019-04-30
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
6RKM
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BU of 6rkm by Molmil
Fragment AZ-022 binding at the p53pT387/14-3-3 sigma interface
Descriptor: 14-3-3 protein sigma, 4-phenyl-5-phenylazanyl-thiophene-2-carboximidamide, CHLORIDE ION, ...
Authors:Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C.
Deposit date:2019-04-30
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020

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