8DGO
 
 | |
5H09
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-ethyl2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoate | | Descriptor: | Tyrosine-protein kinase HCK, ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.945 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
|
|
5H0B
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoic acid | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.651 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
|
|
1AD5
 | | SRC FAMILY KINASE HCK-AMP-PNP COMPLEX | | Descriptor: | CALCIUM ION, HAEMATOPOETIC CELL KINASE HCK, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Sicheri, F, Moarefi, I, Kuriyan, J. | | Deposit date: | 1997-02-20 | | Release date: | 1997-05-15 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of the Src family tyrosine kinase Hck.
Nature, 385, 1997
|
|
5H0H
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,N,4-trimethylpentanamide | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
|
|
5H0E
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanamide | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
|
|
5H0G
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,4-dimethylpentanamide | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
|
|
1A81
 | |
8ILV
 | | Cryo-EM structure of PI3Kalpha in complex with compound 18 | | Descriptor: | N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[3-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W. | | Deposit date: | 2023-03-04 | | Release date: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.19 Å) | | Cite: | Structural insights into the interaction of three Y-shaped ligands with PI3K alpha.
Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
8ILR
 | | Cryo-EM structure of PI3Kalpha in complex with compound 16 | | Descriptor: | N-[(2S)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W. | | Deposit date: | 2023-03-04 | | Release date: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | Structural insights into the interaction of three Y-shaped ligands with PI3K alpha.
Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
8ILS
 | | Cryo-EM structure of PI3Kalpha in complex with compound 17 | | Descriptor: | N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W. | | Deposit date: | 2023-03-04 | | Release date: | 2023-09-13 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural insights into the interaction of three Y-shaped ligands with PI3K alpha.
Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
1TCE
 | | SOLUTION NMR STRUCTURE OF THE SHC SH2 DOMAIN COMPLEXED WITH A TYROSINE-PHOSPHORYLATED PEPTIDE FROM THE T-CELL RECEPTOR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | PHOSPHOPEPTIDE OF THE ZETA CHAIN OF T CELL RECEPTOR, SHC | | Authors: | Zhou, M.-M, Meadows, R.P, Logan, T.M, Yoon, H.S, Wade, W.R, Ravichandran, K.S, Burakoff, S.J, Feisk, S.W. | | Deposit date: | 1996-03-27 | | Release date: | 1997-05-15 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the Shc SH2 domain complexed with a tyrosine-phosphorylated peptide from the T-cell receptor.
Proc.Natl.Acad.Sci.USA, 92, 1995
|
|
7T8T
 | | CryoEM structure of PLCg1 | | Descriptor: | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma, CALCIUM ION | | Authors: | Endo-Streeter, S, Sondek, J. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-21 | | Method: | ELECTRON MICROSCOPY (3.68 Å) | | Cite: | CryoEM structure of PLCg1
To Be Published
|
|
7XHQ
 | | Small-molecule Allosteric Regulation Mechanism of SHP2 | | Descriptor: | 2-[(3S,4R)-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Luo, Y, Zhu, J, Yu, K, Liu, B. | | Deposit date: | 2022-04-09 | | Release date: | 2023-02-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of the SHP2 allosteric inhibitor 2-((3R,4R)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2,3-dichlorophenyl)-3-methylpyrrolo[2,1-f][1,2,4] triazin-4(3H)-one.
J Enzyme Inhib Med Chem, 38, 2023
|
|
7TZ7
 | | PI3K alpha in complex with an inhibitor | | Descriptor: | (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one, Isoform 3 of Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Tang, J. | | Deposit date: | 2022-02-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.
J.Med.Chem., 65, 2022
|
|
5IBS
 | | Structure of E76Q, a Cancer-Associated Mutation of the Oncogenic Phosphatase SHP2 | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Blacklow, S.C, Stams, T, Fodor, M, LaRochelle, J.R. | | Deposit date: | 2016-02-22 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structural and Functional Consequences of Three Cancer-Associated Mutations of the Oncogenic Phosphatase SHP2.
Biochemistry, 55, 2016
|
|
7UC6
 | | Stat5a Core in complex with Compound 12 | | Descriptor: | N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-16 | | Release date: | 2023-02-15 | | Last modified: | 2023-03-08 | | Method: | X-RAY DIFFRACTION (3.101 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
|
|
7TVB
 | | Stat5A Core in Complex with AK305 | | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N,N-dimethyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-02-04 | | Release date: | 2023-02-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.653 Å) | | Cite: | A selective small-molecule STAT5 PROTAC degrader capable of achieving tumor regression in vivo.
Nat.Chem.Biol., 19, 2023
|
|
7UBT
 | | Stat5a Core in complex with Compound 18 | | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1,3-benzothiazol-5-yl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-15 | | Release date: | 2023-02-15 | | Last modified: | 2023-03-08 | | Method: | X-RAY DIFFRACTION (2.352 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
|
|
7TVA
 | | Stat5a Core in complex with AK2292 | | Descriptor: | DI(HYDROXYETHYL)ETHER, MALONATE ION, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N-(5-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}pent-4-yn-1-yl)-N-methyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide, ... | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-02-04 | | Release date: | 2023-02-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.835 Å) | | Cite: | A selective small-molecule STAT5 PROTAC degrader capable of achieving tumor regression in vivo.
Nat.Chem.Biol., 19, 2023
|
|
7UC7
 | | Stat5a Core in complex with Compound 17 | | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1-benzofuran-5-yl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-16 | | Release date: | 2023-02-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.102 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
|
|
5ITD
 | | Crystal structure of PI3K alpha with PI3K delta inhibitor | | Descriptor: | 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2016-03-16 | | Release date: | 2016-09-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.
Acs Med.Chem.Lett., 7, 2016
|
|
1UUS
 | | Structure of an activated Dictyostelium STAT in its DNA-unbound form | | Descriptor: | STAT PROTEIN | | Authors: | Soler-Lopez, M, Petosa, C, Fukuzawa, M, Ravelli, R, Williams, J.G, Muller, C.W. | | Deposit date: | 2004-01-09 | | Release date: | 2004-03-26 | | Last modified: | 2019-10-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of an Activated Dictyostelium Stat in its DNA-Unbound Form
Mol.Cell, 13, 2004
|
|
5I6V
 | |
5IBM
 | | Structure of S502P, a Cancer-Associated Mutation of the Oncogenic Phosphatase SHP2 | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Blacklow, S.C, Stams, T, Fodor, M, LaRochelle, J.R. | | Deposit date: | 2016-02-22 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structural and Functional Consequences of Three Cancer-Associated Mutations of the Oncogenic Phosphatase SHP2.
Biochemistry, 55, 2016
|
|
