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2HOS
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BU of 2hos by Molmil
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
4WNP
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BU of 4wnp by Molmil
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
8T4V
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BU of 8t4v by Molmil
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
7U8D
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BU of 7u8d by Molmil
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
1WMA
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BU of 1wma by Molmil
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
1KSW
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BU of 1ksw by Molmil
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
6WGN
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BU of 6wgn by Molmil
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
7BPH
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BU of 7bph by Molmil
Crystal structure of GppNHp-bound GNAS in complex with the cyclic peptide inhibitor GN13
Descriptor: CHLORIDE ION, GLYCEROL, GN13, ...
Authors:Hu, Q, Dai, S, Shokat, K.M.
Deposit date:2020-03-22
Release date:2021-03-31
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:State-selective modulation of heterotrimeric G alpha s signaling with macrocyclic peptides.
Cell, 2022
6CZ5
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BU of 6cz5 by Molmil
Crystal structure of small molecule AMP-acrylamide covalently bound to DDX3 S228C
Descriptor: 5'-O-[(R)-hydroxy(propanoylamino)phosphoryl]adenosine, ATP-dependent RNA helicase DDX3X
Authors:Barkovich, K.J, Moore, M.K, Hu, Q, Shokat, K.M.
Deposit date:2018-04-08
Release date:2018-08-08
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3 Å)
Cite:Chemical genetic inhibition of DEAD-box proteins using covalent complementarity.
Nucleic Acids Res., 46, 2018
4WNO
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BU of 4wno by Molmil
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
8CX5
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BU of 8cx5 by Molmil
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
8DC4
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BU of 8dc4 by Molmil
Crystal structure of p53 Y220C covalently bound to carbazole KG3
Descriptor: 9-propanoyl-9H-carbazole-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 (2.4 Å)
Cite:A Small Molecule Reacts with the p53 Somatic Mutant Y220C to Rescue Wild-type Thermal Stability.
Cancer Discov, 13, 2023
8DC8
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BU of 8dc8 by Molmil
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
8DC7
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BU of 8dc7 by Molmil
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
8DC6
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BU of 8dc6 by Molmil
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
4D0L
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BU of 4d0l by Molmil
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
4D0M
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BU of 4d0m by Molmil
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
7TLE
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BU of 7tle by Molmil
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
7TLK
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BU of 7tlk by Molmil
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
7TLG
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BU of 7tlg by Molmil
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
2CHX
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BU of 2chx by Molmil
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
2CHW
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BU of 2chw by Molmil
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
2CHZ
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BU of 2chz by Molmil
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
3SVV
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BU of 3svv by Molmil
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
4IHP
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BU of 4ihp by Molmil
Crystal structure of TgCDPK1 with inhibitor bound
Descriptor: 1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1, UNKNOWN ATOM OR ION
Authors:El Bakkouri, M, Tempel, W, Crandall, I.E, Massad, T, Loppnau, P, Graslund, S, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kain, C.K, Shokat, K.M, Sibley, L.D, Hui, R, Structural Genomics Consortium (SGC)
Deposit date:2012-12-19
Release date:2014-01-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Crystal structure of TgCDPK1 with inhibitor bound
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