5KHM
 
 | | The first BET bromodomain of BRD4 bound to compound 13 in a bivalent manner | | Descriptor: | (3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Patel, J. | | Deposit date: | 2016-06-15 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Optimization of a Series of Bivalent Triazolopyridazine Based Bromodomain and Extraterminal Inhibitors: The Discovery of (3R)-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one (AZD5153).
J.Med.Chem., 59, 2016
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6RK8
 | | 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
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6RL3
 | | 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
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6RL6
 | | 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
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8BI2
 | | Syk kinase domain in complex with macrocyclic inhibitor 20a | | Descriptor: | 10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-one, Tyrosine-protein kinase SYK | | Authors: | Read, J.A, Patel, J. | | Deposit date: | 2022-11-01 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.508 Å) | | Cite: | Optimization of a series of novel, potent and selective Macrocyclic SYK inhibitors.
Bioorg.Med.Chem.Lett., 91, 2023
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5N89
 | | CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE GNSFDDWLASKG | | Descriptor: | GLY-ASN-SER-PHE-ASP-ASP-TRP-LEU-ALA-SER-LYS-GLY-NH2, GLYCEROL, Streptavidin | | Authors: | Lyamichev, V, Goodrich, L, Sullivan, E, Bannen, R, Benz, J, Albert, T, Patel, J. | | Deposit date: | 2017-02-23 | | Release date: | 2017-10-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
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5N8W
 | | CRYSTAL STRUCTURE OF STREPTAVIDIN with D-amino acid containing peptide GGwhdeatwkpG | | Descriptor: | GLY-GLY-DTR-DHI-DAS-DGL-DAL-DTH-DTR-DLY, Streptavidin | | Authors: | Lyamichev, V, Goodrich, L, Sullivan, E, Bannen, R, Benz, J, Albert, T, Patel, J. | | Deposit date: | 2017-02-24 | | Release date: | 2017-10-04 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
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5N8T
 | | CRYSTAL STRUCTURE OF STREPTAVIDIN D-amino acid containing peptide Gdlwqheatwkkq | | Descriptor: | DLE-DTR-DGN-DHI-DGL-DAL-DTH-DTR-DLY, Streptavidin | | Authors: | Lyamichev, V, Goodrich, L, Sullivan, E, Bannen, R, Benz, J, Albert, T, Patel, J. | | Deposit date: | 2017-02-24 | | Release date: | 2017-10-04 | | Last modified: | 2022-12-07 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
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5N8E
 | | CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE RDPAPAWAHGGG | | Descriptor: | ARG-ASP-PRO-ALA-PRO-ALA-TRP-ALA-HIS-GLY-GLY-GLY-NH2, SODIUM ION, Streptavidin | | Authors: | Lyamichev, V, Goodrich, L, Sullivan, E, Bannen, R, Benz, J, Albert, T, Patel, J. | | Deposit date: | 2017-02-23 | | Release date: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
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5N7X
 | | CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE EWVHPQFEQKAK | | Descriptor: | GLU-TRP-VAL-HIS-PRO-GLN-PHE-GLU-GLN-LYS-ALA-LYS Peptide, Streptavidin | | Authors: | Lyamichev, V, Goodrich, L, Sullivan, E, Bannen, R, Benz, J, Albert, T, Patel, J. | | Deposit date: | 2017-02-21 | | Release date: | 2017-10-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
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5N8B
 | | CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE AFPDYLAEYHGG | | Descriptor: | ALA-PHE-PRO-ASP-TYR-LEU-ALA-GLU-TYR-HIS-GLY-GLY-NH2, Streptavidin | | Authors: | Lyamichev, V, Goodrich, L, Sullivan, E, Bannen, R, Benz, J, Albert, T, Patel, J. | | Deposit date: | 2017-02-23 | | Release date: | 2017-10-04 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
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5N99
 | | CRYSTAL STRUCTURE OF STREPTAVIDIN with cyclic peptide NQpWQ | | Descriptor: | ASN-GLN-DPR-TRP-GLN, Streptavidin | | Authors: | Lyamichev, V, Goodrich, L, Sullivan, E, Bannen, R, Benz, J, Albert, T, Patel, J. | | Deposit date: | 2017-02-24 | | Release date: | 2017-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
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5N8J
 | | CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE D-amino acid containing peptide GyGlanvdessG | | Descriptor: | GLY-DTY-GLY-DLE-DAL-DSG-DVA-DAS-DGL-DSN-DSN-GLY, ISOPROPYL ALCOHOL, Streptavidin | | Authors: | Lyamichev, V, Goodrich, L, Sullivan, E, Bannen, R, Benz, J, Albert, T, Patel, J. | | Deposit date: | 2017-02-23 | | Release date: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
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5FX5
 | | Novel inhibitors of human rhinovirus 3C protease | | Descriptor: | GLYCEROL, RHINOVIRUS 3C PROTEASE, TETRAETHYLENE GLYCOL, ... | | Authors: | Kawatkar, S, Ek, M, Hoesch, V, Gagnon, M, Nilsson, E, Lister, T, Olsson, L, Patel, J, Yu, Q. | | Deposit date: | 2016-02-24 | | Release date: | 2016-06-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design and Structure-Activity Relationships of Novel Inhibitors of Human Rhinovirus 3C Protease.
Bioorg.Med.Chem.Lett., 26, 2016
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5FX6
 | | Novel inhibitors of human rhinovirus 3C protease | | Descriptor: | RHINOVIRUS 3C PROTEASE, ethyl (4R)-4-[[(2S,4S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate | | Authors: | Kawatkar, S, Ek, M, Hoesch, V, Gagnon, M, Nilsson, E, Lister, T, Olsson, L, Patel, J, Yu, Q. | | Deposit date: | 2016-02-24 | | Release date: | 2016-06-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Design and Structure-Activity Relationships of Novel Inhibitors of Human Rhinovirus 3C Protease.
Bioorg.Med.Chem.Lett., 26, 2016
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1R5G
 | | Crystal Structure of MetAP2 complexed with A311263 | | Descriptor: | (2S,3R)-3-AMINO-2-HYDROXY-5-(ETHYLSULFANYL)PENTANOYL-((S)-(-)-(1-NAPHTHYL)ETHYL)AMIDE, MANGANESE (II) ION, Methionine aminopeptidase 2 | | Authors: | Sheppard, G.S, Wang, J, Kawai, M, BaMaung, N.Y, Craig, R.A, Erickson, S.A, Lynch, L, Patel, J, Yang, F, Searle, X.B, Lou, P, Park, C, Kim, K.H, Henkin, J, Lesniewski, R. | | Deposit date: | 2003-10-10 | | Release date: | 2004-10-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 3-Amino-2-hydroxyamides and related compounds as inhibitors of methionine aminopeptidase-2.
Bioorg.Med.Chem.Lett., 14, 2004
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1R5H
 | | Crystal Structure of MetAP2 complexed with A320282 | | Descriptor: | MANGANESE (II) ION, Methionine aminopeptidase 2, N'-(2S,3R)-3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTANO-N-(4-METHYLPHENYL)HYDRAZIDE | | Authors: | Sheppard, G.S, Wang, J, Kawai, M, BaMaung, N.Y, Craig, R.A, Erickson, S.A, Lynch, L, Patel, J, Yang, F, Searle, X.B, Lou, P, Park, C, Kim, K.H, Henkin, J, Lesniewski, R. | | Deposit date: | 2003-10-10 | | Release date: | 2004-10-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 3-Amino-2-hydroxyamides and related compounds as inhibitors of methionine aminopeptidase-2.
Bioorg.Med.Chem.Lett., 14, 2004
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1R58
 | | Crystal Structure of MetAP2 complexed with A357300 | | Descriptor: | MANGANESE (II) ION, Methionine aminopeptidase 2, N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE | | Authors: | Sheppard, G.S, Wang, J, Kawai, M, BaMaung, N.Y, Craig, R.A, Ericken, S.A, Lynch, L, Patel, J, Yang, F, Searle, X.B, Lou, P, Park, C, Kim, K.H, Henkin, J, Lesniewski, R. | | Deposit date: | 2003-10-09 | | Release date: | 2004-10-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 3-Amino-2-hydroxyamides and related compounds as inhibitors of methionine aminopeptidase-2.
Bioorg.Med.Chem.Lett., 14, 2004
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5AD2
 | | Bivalent binding to BET bromodomains | | Descriptor: | (3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Waring, M.J, Chen, H, Rabow, A.A, Walker, G, Bobby, R, Boiko, S, Bradbury, R.H, Callis, R, Dale, I, Daniels, D, Flavell, L, Holdgate, G, Jowitt, T.A, Kikhney, A, McAlister, M, Ogg, D, Patel, J, Petteruti, P, Robb, G.R, Robers, M, Stratton, N, Svergun, D.I, Wang, W, Whittaker, D. | | Deposit date: | 2015-08-19 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Potent and Selective Bivalent Inhibitors of Bet Bromodomains
Nat.Chem.Biol., 12, 2016
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5AD3
 | | Bivalent binding to BET bromodomains | | Descriptor: | 3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Waring, M.J, Chen, H, Rabow, A.A, Walker, G, Bobby, R, Boiko, S, Bradbury, R.H, Callis, R, Dale, I, Daniels, D, Flavell, L, Holdgate, G, Jowitt, T.A, Kikhney, A, McAlister, M, Ogg, D, Patel, J, Petteruti, P, Robb, G.R, Robers, M, Stratton, N, Svergun, D.I, Wang, W, Whittaker, D. | | Deposit date: | 2015-08-19 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Potent and Selective Bivalent Inhibitors of Bet Bromodomains
Nat.Chem.Biol., 12, 2016
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4AJJ
 | | rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide | | Descriptor: | 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Patel, J, Greenwood, R. | | Deposit date: | 2012-02-16 | | Release date: | 2012-03-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
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1QGX
 | | X-RAY STRUCTURE OF YEAST HAL2P | | Descriptor: | 3',5'-ADENOSINE BISPHOSPHATASE, ADENOSINE MONOPHOSPHATE, BETA-MERCAPTOETHANOL, ... | | Authors: | Albert, A, Yenush, L, Gil-Mascarell, M.R, Rodriguez, P.L, Patel, J, Martinez-Ripoll, M, Blundell, T.L, Serrano, R. | | Deposit date: | 1999-05-10 | | Release date: | 2000-01-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-ray structure of yeast Hal2p, a major target of lithium and sodium toxicity, and identification of framework interactions determining cation sensitivity.
J.Mol.Biol., 295, 2000
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6RJL
 | | 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
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6RM7
 | | 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
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6RKK
 | | 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
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