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Structure paper

TitleIn Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 8552-8564, Year 2017
Publish dateJul 11, 2017 (structure data deposition date)
AuthorsWang, Y. / Sun, Y. / Cao, R. / Liu, D. / Xie, Y. / Li, L. / Qi, X. / Huang, N.
External linksJ. Med. Chem. / PubMed:28945083
MethodsX-ray diffraction
Resolution1.7 - 2.64 Å
Structure data

PDB-5xyx:
The structure of p38 alpha in complex with a triazol inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.61 Å

PDB-5xyy:
The structure of p38 alpha in complex with a triazol inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-5xyz:
The structure of human BTK kinase domain in complex with a covalent inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.64 Å

Chemicals

ChemComp-FTZ:
N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine

ChemComp-P0F:
3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol

ChemComp-HOH:
WATER

ChemComp-GYL:
N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / p38 MAP kinase / Transferase / TRANSFERASE-TRANSFERASE INHIBITOR complex / BTK / covalent inhibitor

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