› 1pk0

X-ray diffraction
3.3Å resolution

Crystal Structure of the EF3-CaM complexed with PMEApp

Released:
DOI: 10.2210/pdb1pk0/pdb
PDB entry 1pk0 coloured by chain, front view.
PDB entry 1pk0 coloured by chain, side view.
PDB entry 1pk0 coloured by chain, top view.
Source organisms:
Primary publication:
Selective inhibition of anthrax edema factor by adefovir, a drug for chronic hepatitis B virus infection.
Shen Y, Zhukovskaya NL, Zimmer MI, Soelaiman S, Bergson P, Wang CR, Gibbs CS, Tang WJ
Proc Natl Acad Sci U S A 101 3242-7 (2004)
PMID: 14978283

Function and Biology Details

Reaction catalysed: 
ATP = 3',5'-cyclic AMP + diphosphate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domains:

Structure analysis Details

Assemblies composition:
hetero hexamer
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-143923 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Calmodulin-sensitive adenylate cyclase Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 507 amino acids
Theoretical weight: 58.44 KDa
Source organism: Bacillus anthracis
Expression system: Escherichia coli
UniProt:
  • Canonical: P40136 (Residues: 292-798; Coverage: 66%)
Gene names: BXA0141, GBAA_pXO1_0142, cya, pXO1-122
Sequence domains:
Structure domains:
Calmodulin-1 Chains: D, E, F
Molecule details ›
Chains: D, E, F
Length: 147 amino acids
Theoretical weight: 16.59 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P0DP23 (Residues: 2-148; Coverage: 99%)
Gene names: CALM, CALM1, CAM, CAM1
Sequence domains: EF-hand domain pair
Structure domains: EF-hand

Ligands and Environments

3 bound ligands:
Ligand YB 3 x YB
Ligand EMA 3 x EMA
Ligand CA 6 x CA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-ID
Spacegroup: I222
Unit cell:
a: 116.263Å b: 165.759Å c: 342.409Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.264 0.264 0.302
Expression systems:
  • Escherichia coli
  • Escherichia coli BL21(DE3)

Quick links

Citations

31 review citations

Acyclic nucleoside phosphonates: a key class of antiviral drugs.
De Clercq et al. (2005)
30 more

4 mentions without citation

Molecular motions as a drug target: mechanistic simulations of anthrax toxin edema factor function led to the discovery of novel allosteric inhibitors.
Laine et al. (2012)
3 more