Iron in PDB 2p6b: Crystal Structure of Human Calcineurin in Complex with Pvivit Peptide

The structure of Crystal Structure of Human Calcineurin in Complex with Pvivit Peptide, PDB code: 2p6b was solved by H.Li, L.Zhang, A.Rao, S.C.Harrison, P.G.Hogan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.104, 89.155, 157.685, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 25.4

The structure of Crystal Structure of Human Calcineurin in Complex with Pvivit 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 Human Calcineurin in Complex with Pvivit Peptide (pdb code 2p6b). 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 Human Calcineurin in Complex with Pvivit Peptide, PDB code: 2p6b:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Human Calcineurin in Complex with Pvivit 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 Human Calcineurin in Complex with Pvivit Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe510 b:41.8 occ:1.00 OD2 A:ASP90 2.1 18.7 1.0 OD2 A:ASP118 2.2 13.3 1.0 O1 A:PO4511 2.3 29.6 1.0 NE2 A:HIS92 2.3 17.0 1.0 O A:HOH673 2.4 18.6 1.0 ZN A:ZN509 3.1 28.1 1.0 CE1 A:HIS92 3.3 16.8 1.0 CG A:ASP90 3.3 17.5 1.0 CD2 A:HIS92 3.3 14.3 1.0 P A:PO4511 3.3 29.4 1.0 CG A:ASP118 3.3 15.0 1.0 O2 A:PO4511 3.6 30.1 1.0 O4 A:PO4511 3.7 30.6 1.0 CB A:ASP118 3.9 15.6 1.0 O A:HOH554 4.0 30.6 1.0 OD1 A:ASP90 4.1 18.5 1.0 NH1 A:ARG122 4.2 27.4 1.0 CB A:ASP90 4.2 17.8 1.0 O A:HIS281 4.2 20.8 1.0 CD2 A:HIS151 4.4 18.3 1.0 OD1 A:ASP118 4.4 14.7 1.0 ND1 A:HIS92 4.4 17.4 1.0 CG A:HIS92 4.4 19.8 1.0 NE2 A:HIS199 4.5 16.3 1.0 OH A:TYR311 4.5 23.1 1.0 CE1 A:HIS199 4.5 16.0 1.0 CA A:HIS281 4.6 15.6 1.0 O3 A:PO4511 4.6 28.0 1.0 C A:HIS281 4.6 17.7 1.0 NE2 A:HIS151 4.7 17.2 1.0 CE1 A:PHE306 4.8 19.2 1.0 OD1 A:ASN150 4.8 18.1 1.0 ND1 A:HIS281 4.9 14.4 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Human Calcineurin in Complex with Pvivit 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 Human Calcineurin in Complex with Pvivit Peptide within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe513 b:47.6 occ:1.00 OD2 C:ASP90 2.0 19.3 1.0 OD2 C:ASP118 2.2 20.9 1.0 O C:HOH603 2.4 14.7 1.0 NE2 C:HIS92 2.4 16.2 1.0 O1 C:PO4514 2.4 26.5 1.0 ZN C:ZN512 3.2 26.7 1.0 CE1 C:HIS92 3.3 16.8 1.0 CG C:ASP90 3.3 16.6 1.0 CG C:ASP118 3.3 20.4 1.0 P C:PO4514 3.4 27.2 1.0 CD2 C:HIS92 3.4 17.1 1.0 O C:HOH623 3.5 26.1 1.0 O2 C:PO4514 3.6 28.3 1.0 O4 C:PO4514 3.7 32.0 1.0 CB C:ASP118 3.9 19.8 1.0 CB C:ASP90 4.1 17.3 1.0 OD1 C:ASP90 4.1 18.3 1.0 O C:HIS281 4.2 19.0 1.0 OD1 C:ASP118 4.3 19.8 1.0 NH1 C:ARG122 4.3 24.9 1.0 ND1 C:HIS92 4.4 17.7 1.0 NE2 C:HIS199 4.5 13.4 1.0 OH C:TYR311 4.5 23.1 1.0 CE1 C:HIS199 4.5 11.7 1.0 CG C:HIS92 4.5 19.5 1.0 CA C:HIS281 4.6 15.2 1.0 C C:HIS281 4.6 17.1 1.0 CD2 C:HIS151 4.6 15.4 1.0 CE1 C:PHE306 4.7 23.4 1.0 O3 C:PO4514 4.7 30.1 1.0 NE2 C:HIS151 4.8 13.2 1.0 OD1 C:ASN150 4.9 18.1 1.0

H.Li, L.Zhang, A.Rao, S.C.Harrison, P.G.Hogan. Structure of Calcineurin in Complex with Pvivit Peptide: Portrait of A Low-Affinity Signalling Interaction J.Mol.Biol. V. 369 1296 2007.
ISSN: ISSN 0022-2836
PubMed: 17498738
DOI: 10.1016/J.JMB.2007.04.032