› 3vfe

X-ray diffraction
1.88Å resolution

Virtual Screening and X-Ray Crystallography for Human Kallikrein 6 Inhibitors with an Amidinothiophene P1 Group

Released:
DOI: 10.2210/pdb3vfe/pdb
PDB entry 3vfe coloured by chain, front view.
PDB entry 3vfe coloured by chain, side view.
PDB entry 3vfe coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Virtual Screening and X-ray Crystallography for Human Kallikrein 6 Inhibitors with an Amidinothiophene P1 Group.
Liang G, Chen X, Aldous S, Pu SF, Mehdi S, Powers E, Giovanni A, Kongsamut S, Xia T, Zhang Y, Wang R, Gao Z, Merriman G, McLean LR, Morize I
ACS Med Chem Lett 3 159-64 (2012)
PMID: 24900446

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-187789 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Kallikrein-6 Chain: A
Molecule details ›
Chain: A
Length: 223 amino acids
Theoretical weight: 24.42 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q92876 (Residues: 22-244; Coverage: 98%)
Gene names: KLK6, PRSS18, PRSS9
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases

Ligands and Environments

1 bound ligand:
Ligand 0HL 1 x 0HL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: P212121
Unit cell:
a: 43.938Å b: 47.909Å c: 107.553Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.195 0.193 0.223
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

Inhibitors of kallikrein-related peptidases: An overview.
Masurier et al. (2018)
6 other articles

3 mentions without citation

Structure-function analyses of human kallikrein-related peptidase 2 establish the 99-loop as master regulator of activity.
Skala et al. (2014)
2 more