Iron in PDB 4hb8: Crystal Structure of Ppca K22Q Mutant

The structure of Crystal Structure of Ppca K22Q Mutant, PDB code: 4hb8 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 (°)	32.330, 32.330, 178.290, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 22.8

The binding sites of Iron atom in the Crystal Structure of Ppca K22Q Mutant (pdb code 4hb8). 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 K22Q Mutant, PDB code: 4hb8:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Crystal Structure of Ppca K22Q 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 K22Q Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe72 b:11.0 occ:1.00 FE A:HEM72 0.0 11.0 1.0 NA A:HEM72 2.0 10.8 1.0 NE2 A:HIS31 2.0 7.8 1.0 NC A:HEM72 2.0 10.9 1.0 NE2 A:HIS17 2.0 10.8 1.0 NB A:HEM72 2.0 10.1 1.0 ND A:HEM72 2.1 10.5 1.0 CE1 A:HIS31 2.9 10.5 1.0 CD2 A:HIS17 3.0 12.9 1.0 C4A A:HEM72 3.0 12.1 1.0 C4C A:HEM72 3.0 11.0 1.0 C1A A:HEM72 3.0 13.0 1.0 C1B A:HEM72 3.0 12.2 1.0 CD2 A:HIS31 3.0 10.6 1.0 C1D A:HEM72 3.0 8.6 1.0 CE1 A:HIS17 3.1 12.4 1.0 C4D A:HEM72 3.1 11.6 1.0 C1C A:HEM72 3.1 11.4 1.0 C4B A:HEM72 3.1 10.8 1.0 CHB A:HEM72 3.4 14.2 1.0 CHD A:HEM72 3.4 11.2 1.0 CHA A:HEM72 3.4 11.9 1.0 CHC A:HEM72 3.5 11.4 1.0 ND1 A:HIS31 4.1 10.8 1.0 CG A:HIS17 4.1 11.3 1.0 ND1 A:HIS17 4.1 11.5 1.0 CG A:HIS31 4.2 12.1 1.0 C2A A:HEM72 4.2 14.4 1.0 C3A A:HEM72 4.2 14.2 1.0 C3C A:HEM72 4.2 11.1 1.0 C2D A:HEM72 4.3 7.6 1.0 C2C A:HEM72 4.3 12.3 1.0 C2B A:HEM72 4.3 11.9 1.0 C3B A:HEM72 4.3 11.1 1.0 C3D A:HEM72 4.3 10.8 1.0

Iron binding site 2 out of 3 in the Crystal Structure of Ppca K22Q 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 K22Q Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe73 b:12.8 occ:1.00 FE A:HEM73 0.0 12.8 1.0 NB A:HEM73 2.0 12.5 1.0 NE2 A:HIS55 2.0 12.1 1.0 NC A:HEM73 2.0 12.4 1.0 NE2 A:HIS20 2.0 12.0 1.0 NA A:HEM73 2.1 13.4 1.0 ND A:HEM73 2.1 12.4 1.0 CE1 A:HIS55 3.0 12.6 1.0 CD2 A:HIS20 3.0 11.6 1.0 CE1 A:HIS20 3.0 13.7 1.0 C4B A:HEM73 3.0 12.3 1.0 C4D A:HEM73 3.0 13.2 1.0 C1B A:HEM73 3.0 13.5 1.0 C1C A:HEM73 3.0 11.4 1.0 C1D A:HEM73 3.1 12.1 1.0 C4C A:HEM73 3.1 11.1 1.0 CD2 A:HIS55 3.1 12.7 1.0 C1A A:HEM73 3.1 13.9 1.0 C4A A:HEM73 3.1 13.3 1.0 CHD A:HEM73 3.4 12.7 1.0 CHC A:HEM73 3.4 10.9 1.0 CHA A:HEM73 3.4 15.5 1.0 CHB A:HEM73 3.4 13.6 1.0 ND1 A:HIS20 4.1 12.2 1.0 ND1 A:HIS55 4.1 11.9 1.0 CG A:HIS20 4.1 12.9 1.0 CG A:HIS55 4.2 14.9 1.0 C3B A:HEM73 4.2 9.6 1.0 C2B A:HEM73 4.3 10.1 1.0 C2C A:HEM73 4.3 11.5 1.0 C3D A:HEM73 4.3 16.1 1.0 C3C A:HEM73 4.3 12.0 1.0 C2D A:HEM73 4.3 12.8 1.0 C2A A:HEM73 4.3 15.6 1.0 C3A A:HEM73 4.3 14.7 1.0

Iron binding site 3 out of 3 in the Crystal Structure of Ppca K22Q 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 K22Q Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe74 b:10.8 occ:1.00 FE A:HEM74 0.0 10.8 1.0 NE2 A:HIS47 2.0 11.1 1.0 NB A:HEM74 2.0 10.2 1.0 NA A:HEM74 2.0 11.0 1.0 NE2 A:HIS69 2.0 8.8 1.0 NC A:HEM74 2.0 11.9 1.0 ND A:HEM74 2.0 10.9 1.0 CE1 A:HIS47 3.0 14.8 1.0 CE1 A:HIS69 3.0 9.3 1.0 CD2 A:HIS47 3.0 14.2 1.0 C4D A:HEM74 3.0 12.4 1.0 C4A A:HEM74 3.0 12.6 1.0 C4B A:HEM74 3.0 11.8 1.0 C1A A:HEM74 3.0 11.9 1.0 C1B A:HEM74 3.0 13.8 1.0 C1C A:HEM74 3.0 10.3 1.0 C1D A:HEM74 3.0 12.0 1.0 CD2 A:HIS69 3.1 11.9 1.0 C4C A:HEM74 3.1 11.6 1.0 CHB A:HEM74 3.4 12.8 1.0 CHA A:HEM74 3.4 12.4 1.0 CHC A:HEM74 3.4 9.9 1.0 CHD A:HEM74 3.4 11.3 1.0 ND1 A:HIS47 4.1 13.0 1.0 ND1 A:HIS69 4.1 11.5 1.0 CG A:HIS47 4.1 13.2 1.0 CG A:HIS69 4.2 12.0 1.0 C2A A:HEM74 4.2 11.9 1.0 C3A A:HEM74 4.3 12.5 1.0 C3B A:HEM74 4.3 12.6 1.0 C3D A:HEM74 4.3 13.0 1.0 C2D A:HEM74 4.3 10.5 1.0 C2B A:HEM74 4.3 12.2 1.0 C2C A:HEM74 4.3 12.2 1.0 C3C A:HEM74 4.3 10.8 1.0 ND2 A:ASN10 4.6 15.2 1.0

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