2HOS
 
 | | Phage-Selected Homeodomain Bound to Unmodified DNA | | Descriptor: | 3-METHYL-1,3-OXAZOLIDIN-2-ONE, 5'-D(*AP*TP*CP*CP*GP*GP*GP*GP*AP*TP*TP*AP*CP*AP*TP*GP*GP*CP*AP*AP*A)-3', 5'-D(*TP*TP*TP*TP*GP*CP*CP*AP*TP*GP*TP*AP*AP*TP*CP*CP*CP*CP*GP*GP*A)-3', ... | | Authors: | Shokat, K.M, Feldman, M.E, Simon, M.D. | | Deposit date: | 2006-07-16 | | Release date: | 2006-12-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and properties of a re-engineered homeodomain protein-DNA interface.
Acs Chem.Biol., 1, 2006
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7E5E
 | | Crystal structure of GDP-bound GNAS in complex with the cyclic peptide inhibitor GD20 | | Descriptor: | CHLORIDE ION, GD20, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Hu, Q, Dai, S, Shokat, K.M. | | Deposit date: | 2021-02-18 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | State-selective modulation of heterotrimeric G alpha s signaling with macrocyclic peptides.
Cell, 185, 2022
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8T4V
 | | Crystal structure of compound 1 bound to K-Ras(G12D) | | Descriptor: | 4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Zhang, Z, Zheng, Q, Guiley, K.Z, Shokat, K.M. | | Deposit date: | 2023-06-10 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Strain-release alkylation of Asp12 enables mutant selective targeting of K-Ras-G12D.
Nat.Chem.Biol., 2024
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3SVV
 | | Crystal Structure of T338C c-Src covalently bound to vinylsulfonamide-pyrazolopyrimidine 9 | | Descriptor: | N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Garske, A.L, Peters, U, Cortesi, A, Perez, J, Shokat, K.M. | | Deposit date: | 2011-07-12 | | Release date: | 2011-08-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.204 Å) | | Cite: | Chemical genetic strategy for targeting protein kinases based on covalent complementarity.
Proc.Natl.Acad.Sci.USA, 108, 2011
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7BPH
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1WMA
 | | Crystal structure of human CBR1 in complex with Hydroxy-PP | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL, ... | | Authors: | Rauh, D, Bateman, R, Shokat, K.M. | | Deposit date: | 2004-07-06 | | Release date: | 2005-04-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | An unbiased cell morphology-based screen for new, biologically active small molecules
Plos Biol., 3, 2005
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1KSW
 | | Structure of Human c-Src Tyrosine Kinase (Thr338Gly Mutant) in Complex with N6-benzyl ADP | | Descriptor: | N6-BENZYL ADENOSINE-5'-DIPHOSPHATE, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC | | Authors: | Witucki, L.A, Huang, X, Shah, K, Liu, Y, Kyin, S, Eck, M.J, Shokat, K.M. | | Deposit date: | 2002-01-14 | | Release date: | 2002-02-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Mutant tyrosine kinases with unnatural nucleotide specificity retain the structure and phospho-acceptor specificity of the wild-type enzyme.
Chem.Biol., 9, 2002
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4WNP
 | | Structure of ULK1 bound to a potent inhibitor | | Descriptor: | GLYCEROL, N~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine, Serine/threonine-protein kinase ULK1 | | Authors: | Lazarus, M.B, Novotny, C.J, Shokat, K.M. | | Deposit date: | 2014-10-14 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structure of the Human Autophagy Initiating Kinase ULK1 in Complex with Potent Inhibitors.
Acs Chem.Biol., 10, 2015
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4WNO
 | | Structure of ULK1 bound to an inhibitor | | Descriptor: | N~2~-(4-aminophenyl)-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine, Serine/threonine-protein kinase ULK1 | | Authors: | Lazarus, M.B, Novotny, C.J, Shokat, K.M. | | Deposit date: | 2014-10-14 | | Release date: | 2015-01-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structure of the Human Autophagy Initiating Kinase ULK1 in Complex with Potent Inhibitors.
Acs Chem.Biol., 10, 2015
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6WGN
 | | Crystal structure of K-Ras(G12D) GppNHp bound to cyclic peptide ligand KD2 | | Descriptor: | Cyclic Peptide KD2, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Zhang, Z, Gao, R, Hu, Q, Peacock, H, Peacock, D.M, Shokat, K.M, Suga, H. | | Deposit date: | 2020-04-06 | | Release date: | 2020-10-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | GTP-State-Selective Cyclic Peptide Ligands of K-Ras(G12D) Block Its Interaction with Raf.
Acs Cent.Sci., 6, 2020
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8CX5
 | | Crystal Structure of small molecule alpha,beta-ketoamide 4 covalently bound to K-Ras(G12R) | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION, ... | | Authors: | Zhang, Z, Morstein, J, Ecker, A, Guiley, K.Z, Shokat, K.M. | | Deposit date: | 2022-05-19 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Chemoselective Covalent Modification of K-Ras(G12R) with a Small Molecule Electrophile.
J.Am.Chem.Soc., 144, 2022
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8DC4
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8DC6
 | | Crystal structure of p53 Y220C covalently bound to indole KG6 | | Descriptor: | 1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form, Cellular tumor antigen p53, ... | | Authors: | Guiley, K.Z, Shokat, K.M. | | Deposit date: | 2022-06-15 | | Release date: | 2022-10-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.60000908 Å) | | Cite: | A Small Molecule Reacts with the p53 Somatic Mutant Y220C to Rescue Wild-type Thermal Stability.
Cancer Discov, 13, 2023
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8DC7
 | | Crystal structure of p53 Y220C covalently bound to indole KG10 | | Descriptor: | 4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form, Cellular tumor antigen p53, ... | | Authors: | Guiley, K.Z, Shokat, K.M. | | Deposit date: | 2022-06-15 | | Release date: | 2022-10-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9870069 Å) | | Cite: | A Small Molecule Reacts with the p53 Somatic Mutant Y220C to Rescue Wild-type Thermal Stability.
Cancer Discov, 13, 2023
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8DC8
 | | Crystal structure of p53 Y220C covalently bound to azaindole KG13 | | Descriptor: | 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]prop-2-en-1-one, bound form, Cellular tumor antigen p53, ... | | Authors: | Guiley, K.Z, Shokat, K.M. | | Deposit date: | 2022-06-15 | | Release date: | 2022-10-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7200973 Å) | | Cite: | A Small Molecule Reacts with the p53 Somatic Mutant Y220C to Rescue Wild-type Thermal Stability.
Cancer Discov, 13, 2023
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4D0L
 | | Phosphatidylinositol 4-kinase III beta-PIK93 in a complex with Rab11a- GTP gammaS | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, MAGNESIUM ION, N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE, ... | | Authors: | Burke, J.E, Inglis, A.J, Perisic, O, Masson, G.R, McLaughin, S.H, Rutaganira, F, Shokat, K.M, Williams, R.L. | | Deposit date: | 2014-04-29 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Structures of Pi4Kiiibeta Complexes Show Simultaneous Recruitment of Rab11 and its Effectors.
Science, 344, 2014
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2CHX
 | | A pharmacological map of the PI3-K family defines a role for p110alpha in signaling: The structure of complex of phosphoinositide 3-kinase gamma with inhibitor PIK-90 | | Descriptor: | N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTINAMIDE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | | Authors: | Knight, Z.A, Gonzalez, B, Feldman, M.E, Zunder, E.R, Goldenberg, D.D, Williams, O, Loewith, R, Stokoe, D, Balla, A, Toth, B, Balla, T, Weiss, W.A, Williams, R.L, Shokat, K.M. | | Deposit date: | 2006-03-16 | | Release date: | 2006-05-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A Pharmacological Map of the Pi3-K Family Defines a Role for P110Alpha in Signaling
Cell(Cambridge,Mass.), 125, 2006
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4D0M
 | | Phosphatidylinositol 4-kinase III beta in a complex with Rab11a-GTP- gamma-S and the Rab-binding domain of FIP3 | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, MAGNESIUM ION, N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE, ... | | Authors: | Burke, J.E, Inglis, A.J, Perisic, O, Masson, G.R, McLaughlin, S.H, Rutaganira, F, Shokat, K.M, Williams, R.L. | | Deposit date: | 2014-04-29 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (6 Å) | | Cite: | Structures of Pi4Kiiibeta Complexes Show Simultaneous Recruitment of Rab11 and its Effectors.
Science, 344, 2014
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2CHW
 | | A pharmacological map of the PI3-K family defines a role for p110 alpha in signaling: The structure of complex of phosphoinositide 3- kinase gamma with inhibitor PIK-39 | | Descriptor: | 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | | Authors: | Knight, Z.A, Gonzalez, B, Feldman, M.E, Zunder, E.R, Goldenberg, D.D, Williams, O, Loewith, R, Stokoe, D, Balla, A, Toth, B, Balla, T, Weiss, W.A, Williams, R.L, Shokat, K.M. | | Deposit date: | 2006-03-16 | | Release date: | 2006-05-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A Pharmacological Map of the Pi3-K Family Defines a Role for P110Alpha in Signaling
Cell(Cambridge,Mass.), 125, 2006
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2CHZ
 | | A pharmacological map of the PI3-K family defines a role for p110alpha in signaling: The structure of complex of phosphoinositide 3-kinase gamma with inhibitor PIK-93 | | Descriptor: | N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | | Authors: | Knight, Z.A, Gonzalez, B, Feldman, M.E, Zunder, E.R, Goldenberg, D.D, Williams, O, Loewith, R, Stokoe, D, Balla, A, Toth, B, Balla, T, Weiss, W.A, Williams, R.L, Shokat, K.M. | | Deposit date: | 2006-03-16 | | Release date: | 2006-05-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A Pharmacological Map of the Pi3-K Family Defines a Role for P110Alpha in Signaling
Cell(Cambridge,Mass.), 125, 2006
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7TLK
 | | Crystal Structure of K-Ras(G12S) | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Ziyang, Z, Guiley, K.Z, Shokat, K.M. | | Deposit date: | 2022-01-18 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.71102226 Å) | | Cite: | Chemical acylation of an acquired serine suppresses oncogenic signaling of K-Ras(G12S).
Nat.Chem.Biol., 18, 2022
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7TLG
 | | Crystal Structure of small molecule beta-lactone 5 covalently bound to K-Ras(G12S) | | Descriptor: | (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ziyang, Z, Guiley, K.Z, Shokat, K.M. | | Deposit date: | 2022-01-18 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.80000722 Å) | | Cite: | Chemical acylation of an acquired serine suppresses oncogenic signaling of K-Ras(G12S).
Nat.Chem.Biol., 18, 2022
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7TLE
 | | Crystal Structure of small molecule beta-lactone 1 covalently bound to K-Ras(G12S) | | Descriptor: | (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ziyang, Z, Guiley, K.Z, Shokat, K.M. | | Deposit date: | 2022-01-18 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.98716748 Å) | | Cite: | Chemical acylation of an acquired serine suppresses oncogenic signaling of K-Ras(G12S).
Nat.Chem.Biol., 18, 2022
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7U8D
 | | FKBP12 mutant V55G bound to Rapa*-3Z | | Descriptor: | (3S,5Z,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5-(ethoxyimino)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, GLYCEROL, Peptidyl-prolyl cis-trans isomerase FKBP1A | | Authors: | Wassarman, D.R, Shokat, K.M. | | Deposit date: | 2022-03-08 | | Release date: | 2022-09-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Tissue-restricted inhibition of mTOR using chemical genetics.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6ARK
 | | Crystal Structure of compound 10 covalently bound to K-Ras G12C | | Descriptor: | (3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L-prolinamide, GLYCEROL, GTPase KRas, ... | | Authors: | Nnadi, C.I, Jenkins, M.L, Gentile, D.R, Bateman, L.A, Zaidman, D, Balius, T.E, Nomura, D.K, Burke, J.E, Shokat, K.M, London, N. | | Deposit date: | 2017-08-22 | | Release date: | 2018-01-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Novel K-Ras G12C Switch-II Covalent Binders Destabilize Ras and Accelerate Nucleotide Exchange.
J Chem Inf Model, 58, 2018
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