Модели молекул: медицинская химия


NMR data-driven model of GTPase KRas-GNP tethered to a lipid-bilayer nanodisc

Sulfotransferase, докинг, медицинская химия

Oncogenic and RASopathy-associated K-RAS mutations relieve membrane-dependent occlusion of the effector-binding site.
Lipid binding protein
PDB: 2MSD

1, 2

Crystal Structure of Inhibitor Complex of Putative Pteridine Reductase 2 (PTR2)

methotrexate, 1mxf, ligand binding, macromolecules, medicinal chemistry, докинг, медицинская химия, связывание лиганда, Oxidoreductase

Crystal structure of Trypanosoma cruzi pteridine reductase 2 in complex with a substrate and an inhibitor.
Oxidoreductase
PDB: 1MXF

Docking:

E. Coli thymidylate synthase in complex with methotrexate (MTX) and 2′-deoxyuridine 5′-monophosphate (DUMP)

Methyltransferase,methotrexate, 1axw, ligand binding, macromolecules, medicinal chemistry, докинг, медицинская химия, связывание лиганда

Discovery of Thymidylate Synthase Inhibitors Using Flexible Docking and an Empirically Tuned Scoring Function
Methyltransferase
PDB: 1AXW

Docking:

Dual binding mode of bisindolylmaleimide 2 to protein kinase A (PKA)

bisindolyl maleimide 2, Transferase, 1SZM, ligand binding, macromolecules, medicinal chemistry, докинг, медицинская химия, связывание лиганда, docking

The protein kinase C inhibitor bisindolyl maleimide 2 binds with reversed orientations to different conformations of protein kinase A.
Transferase
PDB: 1SZM

BI4 (bisindolyl maleimide 2) Docking

Crystal structure of the human PIM1 in complex with LY333531

LY333531, Transferase, 2J2I, ligand binding, macromolecules, medicinal chemistry, докинг, медицинская химия, связывание лиганда, docking

A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases.
Transferase
PDB: 2J2I

LY4 (LY333531) Docking

Diversity of water ring size at DNA interfaces: hydration and dynamics of DNA-anthracycline complexes

днк, доксорубицин, докинг

днк, доксорубицин, докинг

Water ring structure at DNA interfaces: hydration and dynamics of DNA-anthracycline complexes.
DNA
PDB: 151D

DM2 (Doxorubicin) Docking

epidoxorubicin-formaldehyde, EPIDOXORUBICIN, dna, 1qda, ligand binding, macromolecules, medicinal chemistry, докинг, медицинская химия, связывание лиганда, docking

Crystal structure of epidoxorubicin-formaldehyde virtual crosslink of DNA and evidence for its formation in human breast-cancer cells.
DNA
PDB: 1QDA

DM6 (4′-epidoxorubicin) Docking

Thrombin with inhibitors

bleomycin, докинг, медицинская химия

Bound structures of novel P3-P1′ beta-strand mimetic inhibitors of thrombin.
HYDROLASE / HYDROLASE INHIBITOR
PDB: 1A46

Docking


Crystal structure of bleomycin-binding protein

The 1.6-A crystal structure of the copper(II)-bound bleomycin complexed with the bleomycin-binding protein from bleomycin-producing Streptomyces verticillus.
Protein binding
PDB: 1JIF

Docking

bleomycin, Блеомицин

bleomycin, Блеомицин

bleomycin, Блеомицин

bleomycin, Блеомицин

bleomycin, Блеомицин

bleomycin, Блеомицин

bleomycin, Блеомицин

bleomycin, Блеомицин

bleomycin, Блеомицин

bleomycin, Блеомицин

bleomycin, Блеомицин

bleomycin, Блеомицин


Human cyclophilin a complexed with 2-THR cyclosporin

циклофилин, циклоспорин, докинг

циклофилин, циклоспорин, докинг

циклофилин, циклоспорин, докинг

циклофилин, циклоспорин, докинг

X-ray structures and analysis of 11 cyclosporin derivatives complexed with cyclophilin A.
Isomerase/immunosuppressant
PDB: 1BCK

MLE (N-Methylleucine) Docking


Crystal structure of a heterodimeric complex of RAR and RXR ligand-binding domains

Retinoid X receptor, докинг

Retinoid X receptor, докинг

Retinoid X receptor, докинг

Hormone/growth Factor Receptor
PDB: 1DKF

Morph Conformation: 1, 2

Docking:

  • OLA (Oleic acid): 1, 2
  • BMS: 1, 2, 3

Structure of truncated mutant CYS1GLY of penicillin V acylase from bacillus sphaericus co-crystallized with penicillin V

пенициллин, докинг

пенициллин, докинг

пенициллин, докинг

пенициллин, докинг

пенициллин, докинг

пенициллин, докинг

пенициллин, докинг

пенициллин, докинг

пенициллин, докинг

HYDROLASE
Studies on the catalysis and post translational processing of penicillin V acylase
PDB: 2Z71


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