6GGE
 
 | | p53 cancer mutant Y220C in complex with small-molecule stabilizer PK9327 | | Descriptor: | Cellular tumor antigen p53, ZINC ION, [9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium | | Authors: | Joerger, A.C, Bauer, M.R. | | Deposit date: | 2018-05-03 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.25000513 Å) | | Cite: | A structure-guided molecular chaperone approach for restoring the transcriptional activity of the p53 cancer mutant Y220C.
Future Med Chem, 11, 2019
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6CVQ
 | | Human Aprataxin (Aptx) H201Q bound to RNA-DNA, AMP and Zn product complex | | Descriptor: | ADENOSINE MONOPHOSPHATE, Aprataxin, BETA-MERCAPTOETHANOL, ... | | Authors: | Schellenberg, M.J, Tumbale, P.S, Williams, R.S. | | Deposit date: | 2018-03-28 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Mechanism of APTX nicked DNA sensing and pleiotropic inactivation in neurodegenerative disease.
EMBO J., 37, 2018
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7B4D
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human p53DBD-R273C/S240R double mutant bound to DNA and MQ: R273C/S240R-DNA-MQ | | Descriptor: | (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, Cellular tumor antigen p53, ... | | Authors: | Rozenberg, H, Diskin-Posner, Y, Degtjarik, O, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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7B4N
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human wild-type p53DBD bound to DNA and MQ: wt-DNA-MQ (II) | | Descriptor: | (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, Cellular tumor antigen p53, ... | | Authors: | Rozenberg, H, Diskin-Posner, Y, Degtjarik, O, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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7B49
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human p53DBD-R273H mutant bound to DNA and MQ: R273H-DNA-MQ | | Descriptor: | (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, 1,2-ETHANEDIOL, ... | | Authors: | Rozenberg, H, Degtjarik, O, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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7B4F
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human p53DBD-R282W mutant bound to DNA: R282W-MQ (I) | | Descriptor: | Cellular tumor antigen p53, DNA target, FORMIC ACID, ... | | Authors: | Rozenberg, H, Degtjarik, O, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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6ZNC
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human wild-type p53DBD bound to DNA and MQ: wt-DNA-MQ (I) | | Descriptor: | (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, Cellular tumor antigen p53, ... | | Authors: | Rozenberg, H, Degtjarik, O, Diskin-Posner, Y, Shakked, Z. | | Deposit date: | 2020-07-06 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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4AGN
 | | 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
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4AGM
 | | 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
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6GGF
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6CVO
 | | Human Aprataxin (Aptx) bound to nicked RNA-DNA, AMP and Zn product complex | | Descriptor: | ADENOSINE MONOPHOSPHATE, Aprataxin, BETA-MERCAPTOETHANOL, ... | | Authors: | Schellenberg, M.J, Tumbale, P.P, Williams, R.S. | | Deposit date: | 2018-03-28 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Mechanism of APTX nicked DNA sensing and pleiotropic inactivation in neurodegenerative disease.
EMBO J., 37, 2018
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6GGC
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6B3E
 | | Crystal structure of human CDK12/CyclinK in complex with an inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol, Cyclin-K, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2017-09-21 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Structure-Based Design of Selective Noncovalent CDK12 Inhibitors.
ChemMedChem, 13, 2018
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6WCK
 | | KRAS G-quadruplex G16T mutant with Bromo Uracil replacing T8 and T16. | | Descriptor: | DNA (5'-D(*AP*GP*GP*GP*CP*GP*GP*(BRU)P*GP*TP*GP*GP*GP*AP*AP*(BRU)P*AP*GP*GP*GP*AP*A)-3'), POTASSIUM ION | | Authors: | Schmidberger, J.W, Ou, A, Smith, N.M, Iyer, K.S, Bond, C.S. | | Deposit date: | 2020-03-30 | | Release date: | 2020-04-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | High resolution crystal structure of a KRAS promoter G-quadruplex reveals a dimer with extensive poly-A pi-stacking interactions for small-molecule recognition.
Nucleic Acids Res., 48, 2020
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6DUQ
 | | Structure of a Rho-NusG KOW domain complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, ... | | Authors: | Berger, J.M, Lawson, M.R. | | Deposit date: | 2018-06-21 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Mechanism for the Regulated Control of Bacterial Transcription Termination by a Universal Adaptor Protein.
Mol. Cell, 71, 2018
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6DI3
 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | | Descriptor: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide, Tyrosine-protein kinase BTK | | Authors: | GARDBERG, A. | | Deposit date: | 2018-05-22 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Bioorg. Med. Chem. Lett., 28, 2018
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4AGO
 | | 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
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6DI9
 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | | Descriptor: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | GARDBERG, A. | | Deposit date: | 2018-05-23 | | Release date: | 2018-09-05 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Bioorg. Med. Chem. Lett., 28, 2018
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6DI5
 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | | Descriptor: | 2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2018-05-22 | | Release date: | 2018-09-05 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Bioorg. Med. Chem. Lett., 28, 2018
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3PF1
 | | E. coli FadL Asp348Ala mutant | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, LAURYL DIMETHYLAMINE-N-OXIDE, Long-chain fatty acid transport protein | | Authors: | Vandenberg, B, Lepore, B.W, Hearn, E.M, Indic, M, Patel, D. | | Deposit date: | 2010-10-27 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | From the Cover: Ligand-gated diffusion across the bacterial outer membrane.
Proc.Natl.Acad.Sci.USA, 108, 2011
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7K4A
 | | Cryo-EM structure of human TRPV6 in the open state | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Neuberger, A, Nadezhdin, K.D, Singh, A.K, Sobolevsky, A.I. | | Deposit date: | 2020-09-15 | | Release date: | 2020-12-09 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | Inactivation-mimicking block of the epithelial calcium channel TRPV6.
Sci Adv, 6, 2020
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6O5E
 | | Crystal structure of the Vitronectin hemopexin-like domain | | Descriptor: | CHLORIDE ION, IMIDAZOLE, NITRATE ION, ... | | Authors: | Lechtenberg, B.C, Shin, K, Marassi, F.M. | | Deposit date: | 2019-03-01 | | Release date: | 2019-09-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of human Vitronectin C-terminal domain and interaction withYersinia pestisouter membrane protein Ail.
Sci Adv, 5, 2019
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6M2B
 | | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with S416 | | Descriptor: | 2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Zhu, L, Li, H. | | Deposit date: | 2020-02-27 | | Release date: | 2021-03-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Novel and potent inhibitors targeting DHODH are broad-spectrum antivirals against RNA viruses including newly-emerged coronavirus SARS-CoV-2.
Protein Cell, 11, 2020
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6P0B
 | | Human DNA Ligase 1 (E346A/E592A) Bound to an Adenylated, dideoxy Terminated DNA nick with 200 mM Mg2+ | | Descriptor: | ADENOSINE MONOPHOSPHATE, DI(HYDROXYETHYL)ETHER, DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*TP*C)-3'), ... | | Authors: | Schellenberg, M.J, Williams, R.S, Tumbale, P.S, Riccio, A.A. | | Deposit date: | 2019-05-16 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.203 Å) | | Cite: | Two-tiered enforcement of high-fidelity DNA ligation.
Nat Commun, 10, 2019
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6P0A
 | | Human DNA Ligase 1 Bound to an Adenylated, dideoxy Terminated DNA nick with 2 mM Mg2+ | | Descriptor: | ADENOSINE MONOPHOSPHATE, DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*TP*C)-3'), DNA (5'-D(*GP*TP*CP*CP*GP*AP*CP*GP*AP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ... | | Authors: | Schellenberg, M.J, Williams, R.S, Tumbale, P.S, Riccio, A.A. | | Deposit date: | 2019-05-16 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Two-tiered enforcement of high-fidelity DNA ligation.
Nat Commun, 10, 2019
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