› 2w0d

X-ray diffraction
2Å resolution

Does a Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases.

Released:
DOI: 10.2210/pdb2w0d/pdb
PDB entry 2w0d coloured by chain, front view.
PDB entry 2w0d coloured by chain, side view.
PDB entry 2w0d coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Does a fast nuclear magnetic resonance spectroscopy- and X-ray crystallography hybrid approach provide reliable structural information of ligand-protein complexes? A case study of metalloproteinases.
Isaksson J, Nyström S, Derbyshire D, Wallberg H, Agback T, Kovacs H, Bertini I, Giachetti A, Luchinat C
J Med Chem 52 1712-22 (2009)
PMID: 19239231

Function and Biology Details

Reaction catalysed: 
Hydrolysis of soluble and insoluble elastin (1). Specific cleavages are also produced at -Ala(14)-|-Leu- and -Tyr(16)-|-Leu- in the B chain of insulin (2).
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-153971 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Macrophage metalloelastase Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 164 amino acids
Theoretical weight: 18.28 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P39900 (Residues: 106-263; Coverage: 35%)
Gene names: HME, MMP12
Sequence domains: Matrixin
Structure domains: Collagenase (Catalytic Domain)

Ligands and Environments

6 bound ligands:
Ligand ZN 10 x ZN
Ligand CA 12 x CA
Ligand ACT 7 x ACT
Ligand CGS 4 x CGS
Ligand CL 2 x CL
Ligand NA 1 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SRS BEAMLINE PX14.2
Spacegroup: P21
Unit cell:
a: 38.16Å b: 99.939Å c: 79.423Å
α: 90° β: 96.59° γ: 90°
R-values:
R R work R free
0.182 0.179 0.237
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 citation in other articles

New matrix metalloproteinase inhibitors based on γ-fluorinated α-aminocarboxylic and α-aminohydroxamic acids.
Behrends et al. (2015)
1 more

2 mentions without citation

Modulating protein-protein interactions with small molecules: the importance of binding hotspots.
Thangudu et al. (2012)
1 more