› 3s0n

X-ray diffraction
1.95Å resolution

Crystal Structure of Human Chymase with Benzimidazolone Inhibitor

Released:
DOI: 10.2210/pdb3s0n/pdb
PDB entry 3s0n coloured by chain, front view.
PDB entry 3s0n coloured by chain, side view.
PDB entry 3s0n coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Benzimidazolone as potent chymase inhibitor: modulation of reactive metabolite formation in the hydrophobic (P1) region.
Lo HY, Nemoto PA, Kim JM, Hao MH, Qian KC, Farrow NA, Albaugh DR, Fowler DM, Schneiderman RD, Michael August E, Martin L, Hill-Drzewi M, Pullen SS, Takahashi H, De Lombaert S
Bioorg Med Chem Lett 21 4533-9 (2011)
PMID: 21733690

Function and Biology Details

Reaction catalysed: 
Preferential cleavage: Phe-|- > Tyr-|- > Trp-|- > Leu-|-.
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150125 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Chymase Chain: A
Molecule details ›
Chain: A
Length: 226 amino acids
Theoretical weight: 24.99 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P23946 (Residues: 22-247; Coverage: 99%)
Gene names: CMA1, CYH, CYM
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases

Ligands and Environments

3 bound ligands:
Ligand NAG 2 x NAG
Ligand ZN 1 x ZN
Ligand 0BB 1 x 0BB
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P43
Unit cell:
a: 73.83Å b: 73.83Å c: 48.45Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.193 0.193 0.23
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

Applications of Bartoli indole synthesis.
Bartoli et al. (2014)
4 other articles

2 mentions without citation

A combination of receptor-based pharmacophore modeling & QM techniques for identification of human chymase inhibitors.
Arooj et al. (2013)
1 more