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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
6P8F
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BU of 6p8f by Molmil
Crystal structure of CDK4 in complex with CyclinD1 and P27
Descriptor: Cyclin-dependent kinase 4, Cyclin-dependent kinase inhibitor 1B, G1/S-specific cyclin-D1
Authors:Guiley, K.Z, Stevenson, J.W, Lou, K, Barkovich, K.J, Bunch, K, Tripathi, S.M, Shokat, K.M, Rubin, S.M.
Deposit date:2019-06-07
Release date:2019-12-25
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:p27 allosterically activates cyclin-dependent kinase 4 and antagonizes palbociclib inhibition.
Science, 366, 2019
6P8H
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BU of 6p8h by Molmil
Crystal structure of CDK4 in complex with CyclinD1 and P21
Descriptor: Cyclin-dependent kinase 4, Cyclin-dependent kinase inhibitor 1, G1/S-specific cyclin-D1
Authors:Guiley, K.Z, Stevenson, J.W, Lou, K, Barkovich, K.J, Bunch, K, Tripathi, S.M, Shokat, K.M, Rubin, S.M.
Deposit date:2019-06-07
Release date:2019-12-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.19 Å)
Cite:p27 allosterically activates cyclin-dependent kinase 4 and antagonizes palbociclib inhibition.
Science, 366, 2019
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
7E5E
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BU of 7e5e by Molmil
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
4L9S
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BU of 4l9s by Molmil
Crystal Structure of H-Ras G12C, GDP-bound
Descriptor: CALCIUM ION, GTPase HRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M.
Deposit date:2013-06-18
Release date:2013-11-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.606 Å)
Cite:K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
4LGH
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BU of 4lgh by Molmil
Crystal structure of 1NM-PP1 bound to analog-sensitive Src kinase
Descriptor: 1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src
Authors:Lopez, M.S, Dar, A.C, Shokat, K.M.
Deposit date:2013-06-27
Release date:2013-08-07
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Structure-guided inhibitor design expands the scope of analog-sensitive kinase technology.
Acs Chem.Biol., 8, 2013
4LGG
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BU of 4lgg by Molmil
Structure of 3MB-PP1 bound to analog-sensitive Src kinase
Descriptor: 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src
Authors:Lopez, M.S, Dar, A.C, Shokat, K.M.
Deposit date:2013-06-27
Release date:2013-08-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Structure-guided inhibitor design expands the scope of analog-sensitive kinase technology.
Acs Chem.Biol., 8, 2013
4M1Y
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BU of 4m1y by Molmil
Crystal Structure of small molecule vinylsulfonamide 15 covalently bound to K-Ras G12C
Descriptor: GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide
Authors:Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M.
Deposit date:2013-08-04
Release date:2013-11-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.491 Å)
Cite:K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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
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
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
2X6F
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BU of 2x6f by Molmil
THE CRYSTAL STRUCTURE OF THE DROSOPHILA CLASS III PI3-KINASE VPS34 IN COMPLEX WITH 3-METHYLADENINE
Descriptor: 6-AMINO-3-METHYLPURINE, PHOSPHOTIDYLINOSITOL 3 KINASE 59F
Authors:Miller, S, Tavshanjian, B, Oleksy, A, Perisic, O, Houseman, B.T, Shokat, K.M, Williams, R.L.
Deposit date:2010-02-17
Release date:2010-04-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Shaping Development of Autophagy Inhibitors with the Structure of the Lipid Kinase Vps34.
Science, 327, 2010
2X6J
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BU of 2x6j by Molmil
THE CRYSTAL STRUCTURE OF THE DROSOPHILA CLASS III PI3-KINASE VPS34 IN COMPLEX WITH PIK-93
Descriptor: N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE, PHOSPHOTIDYLINOSITOL 3 KINASE 59F
Authors:Miller, S, Tavshanjian, B, Oleksy, A, Perisic, O, Houseman, B.T, Shokat, K.M, Williams, R.L.
Deposit date:2010-02-17
Release date:2010-04-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Shaping Development of Autophagy Inhibitors with the Structure of the Lipid Kinase Vps34.
Science, 327, 2010
2WXF
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BU of 2wxf by Molmil
The crystal structure of the murine class IA PI 3-kinase p110delta in complex with 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 DELTA ISOFORM
Authors:Berndt, A, Miller, S, Williams, O, Lee, D.D, Houseman, B.T, Pacold, J.I, Gorrec, F, Hon, W.-C, Liu, Y, Rommel, C, Gaillard, P, Ruckle, T, Schwarz, M.K, Shokat, K.M, Shaw, J.P, Williams, R.L.
Deposit date:2009-11-09
Release date:2010-01-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Nat.Chem.Biol., 6, 2010
2WXO
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BU of 2wxo by Molmil
The crystal structure of the murine class IA PI 3-kinase p110delta in complex with AS5.
Descriptor: N-(3-{[(1Z)-3,5-DIMETHOXYCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}QUINOXALIN-2-YL)-4-FLUOROBENZENESULFONAMIDE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM
Authors:Berndt, A, Miller, S, Williams, O, Lee, D.D, Houseman, B.T, Pacold, J.I, Gorrec, F, Hon, W.-C, Liu, Y, Rommel, C, Gaillard, P, Ruckle, T, Schwarz, M.K, Shokat, K.M, Shaw, J.P, Williams, R.L.
Deposit date:2009-11-09
Release date:2010-01-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Nat.Chem.Biol., 6, 2010
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
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
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
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
6ARK
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BU of 6ark by Molmil
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
6AU6
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BU of 6au6 by Molmil
Crystal structure of GDP-bound human GNAS R201C mutant
Descriptor: CHLORIDE ION, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Hu, Q, Shokat, K.M.
Deposit date:2017-08-30
Release date:2018-05-09
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Disease-Causing Mutations in the G Protein G alpha s Subvert the Roles of GDP and GTP.
Cell, 173, 2018
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

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