› 2osc

X-ray diffraction
2.8Å resolution

Synthesis, Structural Analysis, and SAR Studies of Triazine Derivatives as Potent, Selective Tie-2 Inhibitors

Released:
DOI: 10.2210/pdb2osc/pdb
PDB entry 2osc coloured by chain, front view.
PDB entry 2osc coloured by chain, side view.
PDB entry 2osc coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis, structural analysis, and SAR studies of triazine derivatives as potent, selective Tie-2 inhibitors.
Hodous BL, Geuns-Meyer SD, Hughes PE, Albrecht BK, Bellon S, Caenepeel S, Cee VJ, Chaffee SC, Emery M, Fretland J, Gallant P, Gu Y, Johnson RE, Kim JL, Long AM, Morrison M, Olivieri PR, Patel VF, Polverino A, Rose P, Wang L, Zhao H
Bioorg Med Chem Lett 17 2886-9 (2007)
PMID: 17350837

Function and Biology Details

Reaction catalysed: 
ATP + a [protein]-L-tyrosine = ADP + a [protein]-L-tyrosine phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-169749 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Angiopoietin-1 receptor Chain: A
Molecule details ›
Chain: A
Length: 317 amino acids
Theoretical weight: 36.25 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q02763 (Residues: 808-1124; Coverage: 29%)
Gene names: TEK, TIE2, VMCM, VMCM1
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand MUH 1 x MUH
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P41212
Unit cell:
a: 62.995Å b: 62.995Å c: 178.814Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.251 0.251 0.306
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Exploration of type II binding mode: A privileged approach for kinase inhibitor focused drug discovery?
Zhao et al. (2014)
2 more

3 mentions without citation

Convolutional neural network scoring and minimization in the D3R 2017 community challenge.
Sunseri et al. (2019)
2 more