8D8I
 
 | | Crystal structure of Reverb alpha in complex with synthetic agonist | | Descriptor: | (4S)-6-[([1,1'-biphenyl]-2-yl)oxy]-3-chloro[1,2,4]triazolo[4,3-b]pyridazine, Nuclear receptor corepressor 1, Nuclear receptor subfamily 1 group D member 1 | | Authors: | Ronin, C, Ciesielski, F, Hegazy, L, Burris, P.T. | | Deposit date: | 2022-06-08 | | Release date: | 2022-12-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.504 Å) | | Cite: | Structural basis of synthetic agonist activation of the nuclear receptor REV-ERB.
Nat Commun, 13, 2022
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6FXL
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6FXW
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6FXS
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5NFA
 | | Structure of Galectin-3 CRD in complex with compound 3 | | Descriptor: | 3-O-[(3-methoxyphenyl)methyl]-beta-D-galactopyranose-(1-4)-N-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosylamine, Galectin-3 | | Authors: | Ronin, C, Atmanene, C, Gautier, F.M, Djedaini Pilard, F, Teletchea, S, Ciesielski, F, Vivat Hannah, V, Grandjean, C. | | Deposit date: | 2017-03-13 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Biophysical and structural characterization of mono/di-arylated lactosamine derivatives interaction with human galectin-3.
Biochem. Biophys. Res. Commun., 489, 2017
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5NF7
 | | Structure of Galectin-3 CRD in complex with compound 1 | | Descriptor: | Galectin-3, beta-D-galactopyranose-(1-4)-N-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosylamine | | Authors: | Ronin, C, Atmanene, C, Gautier, F.M, Pilard, F.D, Teletchea, S, Ciesielski, F, Hannah, V.V, Grandjean, C. | | Deposit date: | 2017-03-13 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Biophysical and structural characterization of mono/di-arylated lactosamine derivatives interaction with human galectin-3.
Biochem. Biophys. Res. Commun., 489, 2017
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5NFC
 | | Structure of Galectin-3 CRD in complex with glycerol | | Descriptor: | GLYCEROL, Galectin-3 | | Authors: | Ronin, C, Atmanene, C, Gautier, F.M, Djedaini Pilard, F, Teletchea, S, Ciesielski, F, Vivat Hannah, V, Grandjean, C. | | Deposit date: | 2017-03-13 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Biophysical and structural characterization of mono/di-arylated lactosamine derivatives interaction with human galectin-3.
Biochem. Biophys. Res. Commun., 489, 2017
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5NF9
 | | Structure of Galectin-3 CRD in complex with compound 2 | | Descriptor: | Galectin-3, ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-acetamido-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]-3-methoxy-benzamide | | Authors: | Ronin, C, Atmanene, C, Gautier, F.M, Djedaini Pilard, F, Teletchea, S, Ciesielski, F, Vivat Hannah, V, Grandjean, C. | | Deposit date: | 2017-03-13 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Biophysical and structural characterization of mono/di-arylated lactosamine derivatives interaction with human galectin-3.
Biochem. Biophys. Res. Commun., 489, 2017
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5NFB
 | | Structure of Galectin-3 CRD in complex with compound 4 | | Descriptor: | Galectin-3, ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-acetamido-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(3-methoxyphenyl)methoxy]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]-3-methoxy-benzamide | | Authors: | Ronin, C, Atmanene, C, Gautier, F.M, Djedaini Pilard, F, Teletchea, S, Ciesielski, F, Vivat Hannah, V, Grandjean, C. | | Deposit date: | 2017-03-13 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Biophysical and structural characterization of mono/di-arylated lactosamine derivatives interaction with human galectin-3.
Biochem. Biophys. Res. Commun., 489, 2017
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5OL0
 | | Structure of Leishmania infantum Silent Information Regulator 2 related protein 1 (LiSIR2rp1) in complex with acetylated p53 peptide | | Descriptor: | Cellular tumor antigen p53, Putative silent information regulator 2,Putative silent information regulator 2, ZINC ION | | Authors: | Ronin, C, Ciesielski, F, Ciapetti, P. | | Deposit date: | 2017-07-26 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | The crystal structure of the Leishmania infantum Silent Information Regulator 2 related protein 1: Implications to protein function and drug design.
PLoS ONE, 13, 2018
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3RWP
 | | Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent Kinase (PDK1) | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ... | | Authors: | Greasley, S.E, Hickey, M, Ferre, R.-A, Krauss, M, Cronin, C. | | Deposit date: | 2011-05-09 | | Release date: | 2011-11-16 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery of Novel, Potent, and Selective Inhibitors of 3-Phosphoinositide-Dependent Kinase (PDK1).
J.Med.Chem., 54, 2011
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4WA9
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6NFY
 | | Crystal structure of nonphosphorylated, HPK1 kinase domain in complex with sunitinib in the inactive state. | | Descriptor: | Mitogen-activated protein kinase kinase kinase kinase 1, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide | | Authors: | Johnson, E, McTigue, M, Cronin, C.N. | | Deposit date: | 2018-12-21 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
J.Biol.Chem., 294, 2019
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8FH4
 | | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile | | Descriptor: | (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION | | Authors: | McTigue, M, Johnson, E, Cronin, C. | | Deposit date: | 2022-12-13 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.827 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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8FKO
 | | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile | | Descriptor: | (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | McTigue, M, Johnson, E, Cronin, C. | | Deposit date: | 2022-12-21 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.104 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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8FJZ
 | | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile | | Descriptor: | (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | McTigue, M, Johnson, E, Cronin, C. | | Deposit date: | 2022-12-20 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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6NFZ
 | | Crystal structure of diphosphorylated HPK1 kinase domain in complex with sunitinib in the active state. | | Descriptor: | Mitogen-activated protein kinase kinase kinase kinase 1, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide | | Authors: | Johnson, E, McTigue, M, Cronin, C.N. | | Deposit date: | 2018-12-21 | | Release date: | 2019-05-01 | | Last modified: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (2.966 Å) | | Cite: | Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
J.Biol.Chem., 294, 2019
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6NG0
 | | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with sunitinib in the inactive state. | | Descriptor: | Mitogen-activated protein kinase kinase kinase kinase 1, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide | | Authors: | Johnson, E, McTigue, M, Cronin, C.N. | | Deposit date: | 2018-12-21 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
J.Biol.Chem., 294, 2019
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4TWP
 | | The crystal structure of human abl1 T315I gatekeeper mutant kinase domain in complex with axitinib | | Descriptor: | AXITINIB, NICKEL (II) ION, SODIUM ION, ... | | Authors: | Johnson, E, McTigue, M, Cronin, C.N. | | Deposit date: | 2014-07-01 | | Release date: | 2015-02-11 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Axitinib effectively inhibits BCR-ABL1(T315I) with a distinct binding conformation.
Nature, 519, 2015
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6CZ2
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6CZ3
 | | Structure of the PTK6 kinase domain bound to a type I inhibitor (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone | | Descriptor: | (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone, ACETATE ION, POTASSIUM ION, ... | | Authors: | Gajiwala, K.S, Johnson, E, Cronin, C.N. | | Deposit date: | 2018-04-07 | | Release date: | 2018-06-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Small molecule inhibitors reveal PTK6 kinase is not an oncogenic driver in breast cancers.
PLoS ONE, 13, 2018
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6CZ4
 | | Structure of the PTK6 kinase domain bound to a type II inhibitor 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide | | Descriptor: | 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide, Protein-tyrosine kinase 6 | | Authors: | Gajiwala, K.S, Johnson, E, Cronin, C.N. | | Deposit date: | 2018-04-07 | | Release date: | 2018-06-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Small molecule inhibitors reveal PTK6 kinase is not an oncogenic driver in breast cancers.
PLoS ONE, 13, 2018
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1PKG
 | | Structure of a c-Kit Kinase Product Complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, c-kit protein | | Authors: | Mol, C.D, Lim, K.B, Sridhar, V, Zou, H, Chien, E.Y.T, Sang, B.-C, Nowakowski, J, Kassel, D.B, Cronin, C.N, McRee, D.E. | | Deposit date: | 2003-06-05 | | Release date: | 2003-08-12 | | Last modified: | 2017-08-09 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of a c-Kit Product Complex Reveals the Basis for Kinase Transactivation.
J.Biol.Chem., 278, 2003
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6D20
 | | Crystal structure of Tyrosine-protein kinase receptor in complex with 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one and 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide Inhibitors | | Descriptor: | 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one, 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide, High affinity nerve growth factor receptor | | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | | Deposit date: | 2018-04-12 | | Release date: | 2018-05-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.
J. Med. Chem., 62, 2019
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6D1Z
 | | Crystal structure of Tyrosine-protein kinase receptor in complex with 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one Inhibitor | | Descriptor: | 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one, 5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide, GLYCEROL, ... | | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | | Deposit date: | 2018-04-12 | | Release date: | 2018-05-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.
J. Med. Chem., 62, 2019
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