N-H···O, O-H···O, and C-H···O hydrogen bonds in protein-ligand complexes: strong and weak interactions in molecular recognition [PDF]
, 2004 The characteristics of N-H···O, O-H···O, and C-H···O hydrogen bonds are examined in a group of 28 high-resolution crystal structures of protein-ligand complexes from the Protein Data Bank and compared with ...
Sarkhel, Sanjay, Desiraju, Gautam R.
core +1 more source
CCDC80 suppresses high‐grade serous ovarian cancer migration via negative regulation of B7‐H3
Molecular Oncology, EarlyView.PAX8 is a lineage‐specific master regulator of transcription in high‐grade serous ovarian cancer (HGSC) progression. We show for the first time that PAX8 facilitates proliferation and metastasis by repressing the cell autonomous tumor suppressor CCDC80 and inducing B7‐H3 expression.
Aya Saleh +12 more
wiley +1 more source
1,5-Bis[1-(2,4-dihydroxyphenyl)ethylidene]carbonohydrazide dimethylformamide disolvate
Acta Crystallographica Section E, 2010 In the title compound, C17H18N4O5·2C3H7NO, two solvent molecules are linked to the main molecule via N—H...O and O—H...O hydrogen bonds, forming a hydrogen-bonded trimer.
Qing-Peng He, Bo Tan, Ze-Hua Lu
doaj +1 more source
N-H---N Hydrogen Bonds in Proteins [PDF]
, 2018 The intramolecular bonding within proteins is of paramount importance to understand protein structure, folding, and stability with a direct impact on the accuracy of molecular modeling software.
Lundell, Sandra
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Three hexahydropyridopyrimidine-spiro-cyclohexanetriones: supramolecular structures generated by O-H...O, N-H...O, C-H...O and C-H...π hydrogen bonds, and π...π stacking interactions [PDF]
, 2004 4',4'-Dimethyl-2-methylsulfanyl-3,4,5,6,7,8-hexahydropyrido-[2,3-d] pyrimidine-6-spiro-1'-cyclohexane-2',4,6'-trione, C15H19N3O3S, (I), has a markedly polarized molecular-electronic structure, and the molecules are linked into a three-dimensional ...
Low, JN +6 more
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Interpreting the effects of DNA polymerase variants at the structural level
Molecular Oncology, EarlyView.Using MAVISp and molecular dynamics simulations, we analyzed over 60 000 missense variants in POLE and POLD1 from ClinVar, COSMIC, cBioPortal, and saturation mutagenesis. Identified mechanistic indicators, including stability, binding, and long‐range, enable structural interpretation, providing ACMG‐like evidence for possible reclassification of VUS ...
Matteo Arnaudi +7 more
wiley +1 more source
Acta Crystallographica Section E, 2010 In the title ammonium carboxylate–carboxylic acid co-cystal, C10H9N2+·C8H3I3NO4−.C8H4I3NO4, the carboxylate anion and carboxylic acid molecule are linked by O—H...O and N—H...O hydrogen bonds to form a ...
Kou-Lin Zhang +2 more
doaj +1 more source
Hydrogen-bonded adducts of triphenylsilanol with diamines: a finite ten-molecule aggregate, and chain, sheet and framework structures built from O-H...O, O-H...N and C-H...π(arene) hydrogen bonds [PDF]
, 2004 The structures of five hydrogen-bonded adducts of triphenylsilanol, Ph3SiOH, with diamines have been determined. In the 4: 1 adduct formed with 1,4-diazabicyclo[2.2.2] octane, (Ph3SiOH)(4).C6H12N2 (I) (triclinic, P (1) over bar 1, Z' = 2), there are two ...
Ferguson, G +3 more
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Molecular Oncology, EarlyView.The novel styrylquinazolinone‐based molecule W1B effectively suppresses glioblastoma by inhibiting IGF1R and EGFR. In high‐glucose microenvironments driving tumor resistance, W1B acts synergistically with the EGFR inhibitor dacomitinib. This combination safely blocks compensatory survival signaling in zebrafish xenograft models. Showcasing promising in
Patryk Rurka +9 more
wiley +1 more source
2-Amino-1-methyl-1H-imidazol-4(5H)-one dimethyl sulfoxide monosolvate [PDF]
, 2010 In the title compound, C4H7N3O·C2H6OS, creatinine [2-amino-1-methyl-1H-imidazol-4(5H)one] exists in the amine form. The ring is planar (r.m.s. deviation for all non-H atoms = 0.017 Å).
Bolte, Michael +3 more
core +1 more source