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Structure paper

TitleKnowledge-guided diffusion model for 3D ligand-pharmacophore mapping.
Journal, issue, pagesNat Commun, Vol. 16, Page 2269-2269, Year 2025
Publish dateJul 17, 2024 (structure data deposition date)
AuthorsYu, J.L. / Zhou, C. / Ning, X.L. / Mou, J. / Meng, F.B. / Wu, J.W. / Chen, Y.T. / Tang, B.D. / Liu, X.G. / Li, G.B.
External linksNat Commun / PubMed:40050649
MethodsX-ray diffraction
Resolution2.367 - 2.961 Å
Structure data

PDB-9isd:
Crystal structure of human secretory glutaminyl cyclase in complex with the inhibitor N-(1H-benzo[d]imidazol-5-yl)-1-phenylmethanesulfonamide (compound 5)
Method: X-RAY DIFFRACTION / Resolution: 2.367 Å

PDB-9ivv:
Crystal structure of human secretory glutaminyl cyclase in complex with the inhibitor 3-((2-(1H-imidazol-5-yl)ethyl)carbamoyl)-4-amino-1,2,5-oxadiazole 2-oxide (compound 13)
Method: X-RAY DIFFRACTION / Resolution: 2.961 Å

Chemicals

ChemComp-ZN:
Unknown entry

PDB-1d93:
STRUCTURAL VARIATION IN D(CTCTAGAG). IMPLICATIONS FOR PROTEIN-DNA INTERACTIONS

ChemComp-GOL:
GLYCEROL

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-DMF:
DIMETHYLFORMAMIDE

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

PDB-1d94:
Unknown entry

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / glutaminyl cyclase / inhibitor / complex

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