Iron in PDB 4hbf: Crystal Structure of Ppca V13A Mutant

The structure of Crystal Structure of Ppca V13A Mutant, PDB code: 4hbf was solved by P.R.Pokkuluri, M.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.90
Space group	P 43 2 2
Cell size a, b, c (Å), α, β, γ (°)	32.200, 32.200, 178.800, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 22.9

The binding sites of Iron atom in the Crystal Structure of Ppca V13A Mutant (pdb code 4hbf). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Crystal Structure of Ppca V13A Mutant, PDB code: 4hbf:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Crystal Structure of Ppca V13A Mutant


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 Ppca V13A Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe72 b:10.3 occ:1.00 FE A:HEM72 0.0 10.3 1.0 NA A:HEM72 1.9 11.4 1.0 NE2 A:HIS31 2.0 10.4 1.0 NC A:HEM72 2.0 10.2 1.0 NE2 A:HIS17 2.0 11.8 1.0 ND A:HEM72 2.0 9.7 1.0 NB A:HEM72 2.0 11.6 1.0 CE1 A:HIS31 2.9 11.5 1.0 CD2 A:HIS17 2.9 11.6 1.0 C1A A:HEM72 3.0 14.7 1.0 C4A A:HEM72 3.0 12.4 1.0 C4C A:HEM72 3.0 10.4 1.0 CE1 A:HIS17 3.0 12.6 1.0 C1D A:HEM72 3.0 9.5 1.0 C1B A:HEM72 3.0 14.0 1.0 C4D A:HEM72 3.0 12.2 1.0 CD2 A:HIS31 3.0 12.1 1.0 C1C A:HEM72 3.1 11.0 1.0 C4B A:HEM72 3.1 11.4 1.0 CHA A:HEM72 3.4 13.2 1.0 CHD A:HEM72 3.4 10.5 1.0 CHB A:HEM72 3.4 14.6 1.0 CHC A:HEM72 3.5 11.4 1.0 ND1 A:HIS31 4.0 12.4 1.0 CG A:HIS17 4.1 13.6 1.0 ND1 A:HIS17 4.1 13.9 1.0 CG A:HIS31 4.1 12.9 1.0 C2A A:HEM72 4.2 16.2 1.0 C3A A:HEM72 4.2 15.6 1.0 C3C A:HEM72 4.2 9.2 1.0 C2C A:HEM72 4.3 12.0 1.0 C2B A:HEM72 4.3 13.3 1.0 C2D A:HEM72 4.3 8.8 1.0 C3D A:HEM72 4.3 10.5 1.0 C3B A:HEM72 4.3 11.1 1.0

Iron binding site 2 out of 3 in the Crystal Structure of Ppca V13A Mutant


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 Ppca V13A Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe73 b:11.7 occ:1.00 FE A:HEM73 0.0 11.7 1.0 NA A:HEM73 2.0 12.8 1.0 NE2 A:HIS20 2.0 10.9 1.0 NC A:HEM73 2.0 9.9 1.0 NE2 A:HIS55 2.0 12.9 1.0 ND A:HEM73 2.0 12.4 1.0 NB A:HEM73 2.1 10.4 1.0 CD2 A:HIS20 2.9 12.4 1.0 CE1 A:HIS55 3.0 12.8 1.0 C4D A:HEM73 3.0 13.9 1.0 C1A A:HEM73 3.0 15.3 1.0 C1D A:HEM73 3.0 11.5 1.0 C1C A:HEM73 3.0 10.1 1.0 CE1 A:HIS20 3.0 12.1 1.0 C4C A:HEM73 3.1 8.0 1.0 C4B A:HEM73 3.1 11.2 1.0 C4A A:HEM73 3.1 13.2 1.0 CD2 A:HIS55 3.1 13.0 1.0 C1B A:HEM73 3.1 12.2 1.0 CHA A:HEM73 3.4 15.3 1.0 CHD A:HEM73 3.4 10.8 1.0 CHC A:HEM73 3.4 9.9 1.0 CHB A:HEM73 3.4 12.5 1.0 CG A:HIS20 4.1 10.8 1.0 ND1 A:HIS55 4.1 11.3 1.0 ND1 A:HIS20 4.1 10.5 1.0 CG A:HIS55 4.2 15.8 1.0 C2A A:HEM73 4.3 15.1 1.0 C3D A:HEM73 4.3 14.7 1.0 C3A A:HEM73 4.3 15.0 1.0 C2C A:HEM73 4.3 9.2 1.0 C3C A:HEM73 4.3 11.4 1.0 C2D A:HEM73 4.3 11.4 1.0 C2B A:HEM73 4.3 9.6 1.0 C3B A:HEM73 4.3 8.5 1.0

Iron binding site 3 out of 3 in the Crystal Structure of Ppca V13A Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Ppca V13A Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe74 b:11.4 occ:1.00 FE A:HEM74 0.0 11.4 1.0 NE2 A:HIS47 2.0 11.8 1.0 NB A:HEM74 2.0 11.5 1.0 ND A:HEM74 2.0 10.8 1.0 NE2 A:HIS69 2.0 10.6 1.0 NC A:HEM74 2.0 12.1 1.0 NA A:HEM74 2.1 11.2 1.0 CE1 A:HIS47 2.9 15.1 1.0 CE1 A:HIS69 3.0 12.2 1.0 CD2 A:HIS47 3.0 14.5 1.0 C4B A:HEM74 3.0 12.7 1.0 C4D A:HEM74 3.0 12.1 1.0 C1D A:HEM74 3.0 10.5 1.0 C1B A:HEM74 3.0 11.5 1.0 C1C A:HEM74 3.1 12.5 1.0 CD2 A:HIS69 3.1 11.6 1.0 C4A A:HEM74 3.1 11.2 1.0 C4C A:HEM74 3.1 11.3 1.0 C1A A:HEM74 3.1 11.4 1.0 CHC A:HEM74 3.4 11.0 1.0 CHB A:HEM74 3.4 11.4 1.0 CHA A:HEM74 3.4 11.1 1.0 CHD A:HEM74 3.4 11.4 1.0 ND1 A:HIS47 4.1 14.2 1.0 ND1 A:HIS69 4.1 10.6 1.0 CG A:HIS47 4.1 14.8 1.0 CG A:HIS69 4.2 12.5 1.0 C3B A:HEM74 4.2 12.4 1.0 C2D A:HEM74 4.2 9.8 1.0 C2B A:HEM74 4.3 12.8 1.0 C3D A:HEM74 4.3 11.1 1.0 C3C A:HEM74 4.3 11.5 1.0 C2C A:HEM74 4.3 12.9 1.0 C3A A:HEM74 4.3 10.6 1.0 C2A A:HEM74 4.3 10.5 1.0 ND2 A:ASN10 4.5 15.2 1.0

P.R.Pokkuluri, M.Schiffer. V13 Mutants of Ppca To Be Published.