6V4T
 
 | | MPER-TMD of HIV-1 Env bound with the entry inhibitor S2C3 | | Descriptor: | 4-[10-(9-azanyl-2,3-dihydro-1~{H}-cyclopenta[b]quinolin-4-yl)decyl]-2,3-dihydro-1~{H}-cyclopenta[b]quinolin-9-amine, Envelope glycoprotein gp160 | | Authors: | Xiao, T, Frey, G, Fu, Q, Lavine, C.L, Scott, D.A, Seaman, M.S, Chou, J.J, Chen, B. | | Deposit date: | 2019-11-30 | | Release date: | 2020-04-01 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | HIV-1 fusion inhibitors targeting the membrane-proximal external region of Env spikes.
Nat.Chem.Biol., 16, 2020
|
|
5CX8
 | | Structure of RagB, a major immunodominant virulence factor of Porphyromonas gingivalis. | | Descriptor: | 3-deoxy-5-O-phosphono-beta-D-ribofuranose, 3-deoxy-beta-D-glucopyranose, 6-O-phosphono-D-tagatose, ... | | Authors: | Goulas, T, Garcia-Ferrer, I, Hutcherson, J.A, Potempa, B.A, Potempa, J, Scott, D.A, Gomis-Ruth, F.X. | | Deposit date: | 2015-07-28 | | Release date: | 2015-10-21 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of RagB, a major immunodominant outer-membrane surface receptor antigen of Porphyromonas gingivalis.
Mol Oral Microbiol, 31, 2016
|
|
8A09
 | | A hexameric barrel state of a de novo coiled-coil assembly: CC-Type2-(QgLaId)4 | | Descriptor: | A hexameric barrel state of a de novo coiled-coil assembly: CC-Type2-(QgLaId)4, GLYCEROL | | Authors: | Martin, F.J.O, Rhys, G.G, Dawson, W.M, Woolfson, D.N. | | Deposit date: | 2022-05-27 | | Release date: | 2022-06-15 | | Last modified: | 2023-02-08 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Differential sensing with arrays of de novo designed peptide assemblies.
Nat Commun, 14, 2023
|
|
6XL4
 | | EGFR(T790M/V948R) in complex with AZD9291 and DDC4002 | | Descriptor: | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Heppner, D.E, Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-06-28 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors.
Nat Commun, 13, 2022
|
|
5V9L
 | |
5V9O
 | | KRAS G12C inhibitor | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Westover, K, Lu, J. | | Deposit date: | 2017-03-23 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Potent and Selective Covalent Quinazoline Inhibitors of KRAS G12C.
Cell Chem Biol, 24, 2017
|
|
6P1D
 | | Crystal structure of EGFR with mutant-selective dihydrodibenzodiazepinone allosteric inhibitor | | Descriptor: | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Heppner, D.E, Eck, M.J. | | Deposit date: | 2019-05-19 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
|
|
6P1L
 | | Crystal structure of EGFR in complex with EAI045 | | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Heppner, D.E, Eck, M.J. | | Deposit date: | 2019-05-20 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
|
|
6P8Q
 | | EGFR in complex with a dihydrodibenzodiazepinone allosteric inhibitor. | | Descriptor: | 1,2-ETHANEDIOL, 10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, ADENOSINE MONOPHOSPHATE, ... | | Authors: | Yun, C.H, Heppner, D.E, Eck, M.J. | | Deposit date: | 2019-06-07 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
|
|
5ECE
 | | Tankyrase 1 with Phthalazinone 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, ACETATE ION, ... | | Authors: | Kazmirski, S.L, Johannes, J, Read, J.A, Howard, T, Larsen, N.A, Ferguson, A.D. | | Deposit date: | 2015-10-20 | | Release date: | 2015-11-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
|
|
5EBT
 | | Tankyrase 1 with Phthalazinone 2 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one, Tankyrase-1, ... | | Authors: | Kazmirski, S.L, Johannes, J. | | Deposit date: | 2015-10-19 | | Release date: | 2016-03-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
|
|
7LG8
 | | EGFR (T79M/V948R) in complex with naquotinib and an allosteric inhibitor | | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, 6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazin e-2-carboxamide, Epidermal growth factor receptor | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2021-01-19 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors.
Nat Commun, 13, 2022
|
|
7LTX
 | | EGFR (T790M/V948R) in complex with quinazolinone allosteric inhibitor | | Descriptor: | (2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4H)-yl}-2-phenyl-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2021-02-20 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Quinazolinones as allosteric fourth-generation EGFR inhibitors for the treatment of NSCLC.
Bioorg.Med.Chem.Lett., 68, 2022
|
|
7NFK
 | | An octameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-I24S. | | Descriptor: | CC-Type2-(LaId)4-I24S, ISOPROPYL ALCOHOL | | Authors: | Rhys, G.G, Dawson, W.M, Brady, R.L, Woolfson, D.N. | | Deposit date: | 2021-02-07 | | Release date: | 2022-03-02 | | Last modified: | 2023-02-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Differential sensing with arrays of de novo designed peptide assemblies.
Nat Commun, 14, 2023
|
|
7NFH
 | | A heptameric barrel state of a de novo coiled-coil assembly: CC-Type2-(MaId)4. | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CC-Type2-(MaId)4 | | Authors: | Rhys, G.G, Dawson, W.M, Brady, R.L, Woolfson, D.N. | | Deposit date: | 2021-02-07 | | Release date: | 2022-03-02 | | Last modified: | 2023-02-08 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Differential sensing with arrays of de novo designed peptide assemblies.
Nat Commun, 14, 2023
|
|
7NFL
 | |
7NFP
 | | A heptameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-I17K | | Descriptor: | CC-Type2-(LaId)4-I17K, GLYCEROL | | Authors: | Burton, A.J, Rhys, G.G, Dawson, W.M, Brady, R.L, Woolfson, D.N. | | Deposit date: | 2021-02-07 | | Release date: | 2022-03-02 | | Last modified: | 2023-02-08 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Differential sensing with arrays of de novo designed peptide assemblies.
Nat Commun, 14, 2023
|
|
7NFN
 | | A heptameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-L21N-I24N. | | Descriptor: | CC-Type2-(LaId)4-L21N-I24N, HEXANE-1,6-DIOL | | Authors: | Rhys, G.G, Dawson, W.M, Brady, R.L, Woolfson, D.N. | | Deposit date: | 2021-02-07 | | Release date: | 2022-03-02 | | Last modified: | 2023-02-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Differential sensing with arrays of de novo designed peptide assemblies.
Nat Commun, 14, 2023
|
|
7NFF
 | | An octameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-I24A. | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CC-Type2-(LaId)4-I24A, GLYCEROL | | Authors: | Rhys, G.G, Dawson, W.M, Brady, R.L, Woolfson, D.N. | | Deposit date: | 2021-02-07 | | Release date: | 2022-03-02 | | Last modified: | 2023-02-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Differential sensing with arrays of de novo designed peptide assemblies.
Nat Commun, 14, 2023
|
|
7NFG
 | | A hexameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-L14A. | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, CC-Type2-(LaId)4-L14A | | Authors: | Rhys, G.G, Dawson, W.M, Brady, R.L, Woolfson, D.N. | | Deposit date: | 2021-02-07 | | Release date: | 2022-03-02 | | Last modified: | 2023-02-08 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Differential sensing with arrays of de novo designed peptide assemblies.
Nat Commun, 14, 2023
|
|
7NFO
 | |
7NFI
 | |
7NFJ
 | |
7NFM
 | |
7V93
 | | Cryo-EM structure of the Cas12c2-sgRNA binary complex | | Descriptor: | cas12c2, sgRNA | | Authors: | Kurihara, N, Hirano, H, Tomita, A, Kobayashi, K, Kusakizako, T, Nishizawa, T, Yamashita, K, Nishimasu, H, Nureki, O. | | Deposit date: | 2021-08-24 | | Release date: | 2022-04-13 | | Last modified: | 2022-06-01 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structure of the type V-C CRISPR-Cas effector enzyme.
Mol.Cell, 82, 2022
|
|
