› 3i7i

X-ray diffraction
2.21Å resolution

MMP-13 in complex with a non zinc-chelating inhibitor

Released:
DOI: 10.2210/pdb3i7i/pdb
PDB entry 3i7i coloured by chain, front view.
PDB entry 3i7i coloured by chain, side view.
PDB entry 3i7i coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Improving potency and selectivity of a new class of non-Zn-chelating MMP-13 inhibitors.
Heim-Riether A, Taylor SJ, Liang S, Gao DA, Xiong Z, Michael August E, Collins BK, Farmer BT, Haverty K, Hill-Drzewi M, Junker HD, Mariana Margarit S, Moss N, Neumann T, Proudfoot JR, Keenan LS, Sekul R, Zhang Q, Li J, Farrow NA
Bioorg Med Chem Lett 19 5321-4 (2009)
PMID: 19692239

Function and Biology Details

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

Structure analysis Details

Assemblies composition:
homo dimer (preferred)
homo tetramer
Assembly name:
PDBe Complex ID:
PDB-CPX-155288 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Collagenase 3 Chains: A, B
Molecule details ›
Chains: A, B
Length: 171 amino acids
Theoretical weight: 19.24 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P45452 (Residues: 104-274; Coverage: 38%)
Gene name: MMP13
Sequence domains: Matrixin
Structure domains: Collagenase (Catalytic Domain)

Ligands and Environments

3 bound ligands:
Ligand ZN 4 x ZN
Ligand CA 6 x CA
Ligand 518 1 x 518
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: C2
Unit cell:
a: 134.186Å b: 35.777Å c: 95.295Å
α: 90° β: 131.08° γ: 90°
R-values:
R R work R free
0.235 0.23 0.314
Expression system: Escherichia coli

Quick links

Citations

7 review citations

Physiology and pathophysiology of matrix metalloproteases.
Klein et al. (2011)
6 more

9 mentions without citation

PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database.
Wang et al. (2017)
8 more