Iron in PDB 3ll8: Crystal Structure of Calcineurin in Complex with AKAP79 Peptide

All present enzymatic activity of Crystal Structure of Calcineurin in Complex with AKAP79 Peptide:
3.1.3.16;

The structure of Crystal Structure of Calcineurin in Complex with AKAP79 Peptide, PDB code: 3ll8 was solved by H.Li, P.G.Hogan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.15 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.275, 89.699, 158.914, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 22.8

The structure of Crystal Structure of Calcineurin in Complex with AKAP79 Peptide also contains other interesting chemical elements:

Calcium	(Ca)	8 atoms
Zinc	(Zn)	2 atoms

The binding sites of Iron atom in the Crystal Structure of Calcineurin in Complex with AKAP79 Peptide (pdb code 3ll8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Calcineurin in Complex with AKAP79 Peptide, PDB code: 3ll8:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Calcineurin in Complex with AKAP79 Peptide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Calcineurin in Complex with AKAP79 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe506 b:44.1 occ:1.00 OD2 A:ASP90 2.1 25.8 1.0 NE2 A:HIS92 2.2 21.6 1.0 O A:HOH525 2.2 24.5 1.0 O1 A:PO4500 2.2 26.6 1.0 OD2 A:ASP118 2.3 19.7 1.0 CD2 A:HIS92 3.0 20.2 1.0 CE1 A:HIS92 3.2 25.2 1.0 CG A:ASP90 3.3 28.1 1.0 CG A:ASP118 3.3 27.1 1.0 P A:PO4500 3.3 27.0 1.0 ZN A:ZN505 3.3 27.1 1.0 CB A:ASP118 3.7 24.7 1.0 O2 A:PO4500 3.7 28.8 1.0 O4 A:PO4500 3.9 30.2 1.0 CB A:ASP90 4.1 27.2 1.0 OD1 A:ASP90 4.1 31.3 1.0 CG A:HIS92 4.2 24.0 1.0 ND1 A:HIS92 4.3 22.9 1.0 NH1 A:ARG122 4.3 30.2 1.0 OD1 A:ASP118 4.4 21.6 1.0 NE2 A:HIS199 4.5 24.1 1.0 OH A:TYR311 4.5 26.5 1.0 CE1 A:HIS199 4.5 25.1 1.0 CD2 A:HIS151 4.5 21.1 1.0 O3 A:PO4500 4.5 29.2 1.0 O A:HIS281 4.6 24.1 1.0 CA A:HIS281 4.7 22.0 1.0 CE1 A:PHE306 4.8 27.5 1.0 NE2 A:HIS151 4.8 24.8 1.0 C A:HIS281 4.9 23.1 1.0 OD1 A:ASN150 5.0 22.2 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Calcineurin in Complex with AKAP79 Peptide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Calcineurin in Complex with AKAP79 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe513 b:43.8 occ:1.00 OD2 C:ASP90 2.1 23.7 1.0 OD2 C:ASP118 2.2 18.7 1.0 O C:HOH601 2.3 22.9 1.0 NE2 C:HIS92 2.3 20.7 1.0 O1 C:PO4507 2.3 25.9 1.0 CG C:ASP118 3.2 22.9 1.0 CE1 C:HIS92 3.2 22.5 1.0 ZN C:ZN512 3.2 27.7 1.0 CD2 C:HIS92 3.3 20.8 1.0 CG C:ASP90 3.3 27.5 1.0 P C:PO4507 3.3 28.1 1.0 CB C:ASP118 3.5 23.0 1.0 O2 C:PO4507 3.6 26.3 1.0 O4 C:PO4507 3.9 29.3 1.0 OD1 C:ASP90 4.1 29.3 1.0 CB C:ASP90 4.1 28.6 1.0 NH1 C:ARG122 4.3 31.6 1.0 OD1 C:ASP118 4.3 20.5 1.0 ND1 C:HIS92 4.3 22.5 1.0 NE2 C:HIS199 4.3 23.9 1.0 CG C:HIS92 4.4 24.6 1.0 CE1 C:HIS199 4.5 23.1 1.0 O C:HIS281 4.5 25.0 1.0 CD2 C:HIS151 4.5 23.7 1.0 OH C:TYR311 4.5 24.8 1.0 O3 C:PO4507 4.6 27.6 1.0 CA C:HIS281 4.7 21.9 1.0 NE2 C:HIS151 4.8 27.2 1.0 C C:HIS281 4.8 24.1 1.0 CE1 C:PHE306 4.8 27.7 1.0 OD1 C:ASN150 4.9 25.6 1.0 ND1 C:HIS281 5.0 17.4 1.0

H.Li, M.D.Pink, J.G.Murphy, A.Stein, M.L.Dell'acqua, P.G.Hogan. Balanced Interactions of Calcineurin with AKAP79 Regulate Ca(2+)-Calcineurin-Nfat Signaling. Nat.Struct.Mol.Biol. V. 19 337 2012.
ISSN: ISSN 1545-9993
PubMed: 22343722
DOI: 10.1038/NSMB.2238