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4AGM
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BU of 4agm by Molmil
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5086
Descriptor: 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4,6-DIIODOPHENOL, CELLULAR TUMOR ANTIGEN P53, ZINC ION
Authors:Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R.
Deposit date:2012-01-30
Release date:2012-03-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
4AGL
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BU of 4agl by Molmil
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan784
Descriptor: 2,4-BIS(IODANYL)-6-[[METHYL-(1-METHYLPIPERIDIN-4-YL)AMINO]METHYL]PHENOL, CELLULAR TUMOR ANTIGEN P53, ZINC ION
Authors:Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R.
Deposit date:2012-01-30
Release date:2012-03-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
4AGP
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BU of 4agp by Molmil
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5176
Descriptor: 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol, CELLULAR TUMOR ANTIGEN P53, ZINC ION
Authors:Joerger, A.C, Wilcken, R, Fersht, A.R, Boeckler, F.M.
Deposit date:2012-01-30
Release date:2012-03-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
4AGN
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BU of 4agn by Molmil
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5116
Descriptor: 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL, CELLULAR TUMOR ANTIGEN P53, ZINC ION
Authors:Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R.
Deposit date:2012-01-30
Release date:2012-03-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
4AGO
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BU of 4ago by Molmil
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5174
Descriptor: CELLULAR TUMOR ANTIGEN P53, TERT-BUTYL [3-(3-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-HYDROXY-5-IODOPHENYL)PROP-2-YN-1-YL]CARBAMATE, ZINC ION
Authors:Joerger, A.C, Wilcken, R, Fersht, A.R, Boeckler, F.M.
Deposit date:2012-01-30
Release date:2012-03-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
4AGQ
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BU of 4agq by Molmil
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5196
Descriptor: 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol, CELLULAR TUMOR ANTIGEN P53, ZINC ION
Authors:Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R.
Deposit date:2012-01-30
Release date:2012-03-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
5AOI
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BU of 5aoi by Molmil
Structure of the p53 cancer mutant Y220C in complex with an indole- based small molecule
Descriptor: 2-(5-BROMO-7-ETHYL-2-METHYL-1H-INDOLE-3-YL)ETHAN-1-AMIN, CELLULAR TUMOR ANTIGEN P53, DI(HYDROXYETHYL)ETHER, ...
Authors:Joerger, A.C, Wilcken, R.
Deposit date:2015-09-10
Release date:2015-12-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Structure, 23, 2015
5AOM
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BU of 5aom by Molmil
Structure of the p53 cancer mutant Y220C with bound small molecule PhiKan883
Descriptor: CELLULAR TUMOR ANTIGEN P53, GLYCEROL, N-(5-chloranyl-2-oxidanyl-phenyl)piperidine-4-carboxamide, ...
Authors:Joerger, A.C, Boeckler, F.M, Wilcken, R.
Deposit date:2015-09-10
Release date:2015-12-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Structure, 23, 2015
3ZME
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BU of 3zme by Molmil
Structure of the p53 core domain mutant Y220C bound to the small molecule PhiKan7242
Descriptor: 2-(4-(4-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-1-yl)-N,N-dimethylethanamine, Cellular tumor antigen p53, ZINC ION
Authors:Joerger, A.C, Wilcken, R.
Deposit date:2013-02-07
Release date:2013-05-08
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Small molecule induced reactivation of mutant p53 in cancer cells.
Nucleic Acids Res., 41, 2013
5A7B
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BU of 5a7b by Molmil
Structure of the p53 cancer Y220C bound to the stabilizing small molecule PhiKan5211
Descriptor: 2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-ethynyl-4-(3-phenoxyprop-1-ynyl)phenol, CELLULAR TUMOR ANTIGEN P53, ZINC ION
Authors:Joerger, A.C.
Deposit date:2015-07-03
Release date:2015-09-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Experimental and Theoretical Evaluation of the Ethynyl Moiety as a Halogen Bioisostere.
Acs Chem.Biol., 10, 2015
6Z10
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BU of 6z10 by Molmil
Crystal structure of a humanized (K18E, K269N) rat succinate receptor SUCNR1 (GPR91) in complex with a nanobody and antagonist
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid, CHLORIDE ION, ...
Authors:Haffke, M, Villard, F.
Deposit date:2020-05-11
Release date:2020-09-16
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.269 Å)
Cite:Discovery and Optimization of Novel SUCNR1 Inhibitors: Design of Zwitterionic Derivatives with a Salt Bridge for the Improvement of Oral Exposure.
J.Med.Chem., 63, 2020
4CZ6
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BU of 4cz6 by Molmil
Truncated tetramerization domain of zebrafish p53 (crystal form II)
Descriptor: CELLULAR TUMOR ANTIGEN P53, DI(HYDROXYETHYL)ETHER
Authors:Joerger, A.C.
Deposit date:2014-04-16
Release date:2014-08-27
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Tracing the Evolution of the P53 Tetramerization Domain
Structure, 22, 2014
4CKP
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BU of 4ckp by Molmil
Structure of an N-terminal fragment of Leishmania SAS-6 that contains part of its coiled coil domain
Descriptor: SAS-6
Authors:van Breugel, M.
Deposit date:2014-01-07
Release date:2014-03-05
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.45 Å)
Cite:Structure of the SAS-6 cartwheel hub from Leishmania major.
Elife, 3, 2014
8AQ5
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BU of 8aq5 by Molmil
KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 16
Descriptor: 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Ostermann, N.
Deposit date:2022-08-11
Release date:2022-12-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors.
J.Med.Chem., 65, 2022
8AQ7
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BU of 8aq7 by Molmil
KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 9
Descriptor: 1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Ostermann, N.
Deposit date:2022-08-11
Release date:2022-12-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors.
J.Med.Chem., 65, 2022
7R0N
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BU of 7r0n by Molmil
KRasG12C in complex with GDP and compound 2
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Ostermann, N.
Deposit date:2022-02-02
Release date:2022-04-27
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C.
Cancer Discov, 12, 2022
7R0Q
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BU of 7r0q by Molmil
KRasG12C in complex with GDP and compound 3
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Ostermann, N.
Deposit date:2022-02-02
Release date:2022-04-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C.
Cancer Discov, 12, 2022
7R0M
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BU of 7r0m by Molmil
KRasG12C in complex with GDP and JDQ443
Descriptor: 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Ostermann, N.
Deposit date:2022-02-02
Release date:2022-04-27
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.611 Å)
Cite:Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C.
Cancer Discov, 12, 2022
6R36
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BU of 6r36 by Molmil
T. brucei farnesyl pyrophosphate synthase (FPPS)
Descriptor: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Farnesyl pyrophosphate synthase
Authors:Muenzker, L, Petrick, J.K, Schleberger, C, Jahnke, W.
Deposit date:2019-03-19
Release date:2020-04-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Fragment-Based Discovery of Non-bisphosphonate Binders of Trypanosoma brucei Farnesyl Pyrophosphate Synthase.
Chembiochem, 21, 2020
5G4M
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BU of 5g4m by Molmil
Crystal structure of the p53 cancer mutant Y220C in complex with a monofluorinated derivative of the small molecule stabilizer Phikan083
Descriptor: 1,2-ETHANEDIOL, 1-[9-(2-fluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine, CELLULAR TUMOR ANTIGEN P53, ...
Authors:Joerger, A.C, Bauer, M.
Deposit date:2016-05-13
Release date:2016-06-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of P53 Mutant Y220C Rescue Drugs.
Acs Chem.Biol., 11, 2016
5G4O
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BU of 5g4o by Molmil
Crystal structure of the p53 cancer mutant Y220C in complex with a trifluorinated derivative of the small molecule stabilizer Phikan083
Descriptor: CELLULAR TUMOR ANTIGEN P53, N,N-dimethyl-1-[9-(2,2,2-trifluoroethyl)-9H-carbazol-3-yl]methanamine, ZINC ION
Authors:Joerger, A.C, Bauer, M, Baud, M.G.J, Spencer, J.
Deposit date:2016-05-13
Release date:2016-06-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of P53 Mutant Y220C Rescue Drugs.
Acs Chem.Biol., 11, 2016
5G4N
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BU of 5g4n by Molmil
Crystal structure of the p53 cancer mutant Y220C in complex with a difluorinated derivative of the small molecule stabilizer Phikan083
Descriptor: 1-[9-(2,2-difluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine, CELLULAR TUMOR ANTIGEN P53, GLYCEROL, ...
Authors:Joerger, A.C, Bauer, M, Jones, R.N, Spencer, J.
Deposit date:2016-05-13
Release date:2016-06-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of P53 Mutant Y220C Rescue Drugs.
Acs Chem.Biol., 11, 2016
4D1M
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BU of 4d1m by Molmil
Tetramerization domain of zebrafish p53 (crystal form II)
Descriptor: CELLULAR TUMOR ANTIGEN P53, ZINC ION
Authors:Joerger, A.C.
Deposit date:2014-05-02
Release date:2014-08-27
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Tracing the Evolution of the P53 Tetramerization Domain
Structure, 22, 2014
4CKN
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BU of 4ckn by Molmil
Structure of an N-terminal fragment of Leishmania SAS-6 containing parts of its coiled coil domain, F257E mutant
Descriptor: SAS-6
Authors:van Breugel, M.
Deposit date:2014-01-07
Release date:2014-03-05
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure of the SAS-6 cartwheel hub from Leishmania major.
Elife, 3, 2014
4D1L
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BU of 4d1l by Molmil
Tetramerization domain of zebrafish p53 (crystal form I)
Descriptor: CELLULAR TUMOR ANTIGEN P53, ZINC ION
Authors:Joerger, A.C.
Deposit date:2014-05-02
Release date:2014-08-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Tracing the Evolution of the P53 Tetramerization Domain
Structure, 22, 2014

 

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