› 5y9l

X-ray diffraction
2.15Å resolution

Human kallikrein 7 in complex with 1,3,6-trisubstituted 1,4-diazepane-7-one

Released:
DOI: 10.2210/pdb5y9l/pdb
PDB entry 5y9l coloured by chain, front view.
PDB entry 5y9l coloured by chain, side view.
PDB entry 5y9l coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery and structure-activity relationship study of 1,3,6-trisubstituted 1,4-diazepane-7-ones as novel human kallikrein 7 inhibitors.
Murafuji H, Sakai H, Goto M, Imajo S, Sugawara H, Muto T
Bioorg Med Chem Lett 27 5272-5276 (2017)
PMID: 29102227

Function and Biology Details

Reaction catalysed: 
Cleavage of proteins with aromatic side chains in the P1 position
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156068 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Kallikrein-7 Chain: A
Molecule details ›
Chain: A
Length: 224 amino acids
Theoretical weight: 24.48 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P49862 (Residues: 30-253; Coverage: 97%)
Gene names: KLK7, PRSS6, SCCE
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases

Ligands and Environments

2 bound ligands:
Ligand 8R3 1 x 8R3
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007
Spacegroup: I222
Unit cell:
a: 58.895Å b: 90.926Å c: 92.03Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.211 0.208 0.276
Expression system: Escherichia coli

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Citations

1 review citation

Kallikrein-related peptidases represent attractive therapeutic targets for ovarian cancer.
Loessner et al. (2018)
2 other articles