Iron in PDB 5xib: Crystal Structure of Hasap with Fe-5,15-Diphenylporphyrin

The structure of Crystal Structure of Hasap with Fe-5,15-Diphenylporphyrin, PDB code: 5xib was solved by O.Shoji, H.Uehara, H.Sugimoto, Y.Shiro, Y.Watanabe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.32 / 2.30
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	154.551, 154.551, 36.793, 90.00, 90.00, 120.00
R / Rfree (%)	17.8 / 22.4

The binding sites of Iron atom in the Crystal Structure of Hasap with Fe-5,15-Diphenylporphyrin (pdb code 5xib). 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 Hasap with Fe-5,15-Diphenylporphyrin, PDB code: 5xib:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Hasap with Fe-5,15-Diphenylporphyrin


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 Hasap with Fe-5,15-Diphenylporphyrin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:20.7 occ:1.00 FE A:WUP201 0.0 20.7 1.0 N3 A:WUP201 2.0 21.7 1.0 N4 A:WUP201 2.0 19.7 1.0 NE2 A:HIS32 2.1 20.9 1.0 N2 A:WUP201 2.1 20.7 1.0 OH A:TYR75 2.1 19.5 1.0 N1 A:WUP201 2.1 19.2 1.0 CZ A:TYR75 2.9 19.4 1.0 CD2 A:HIS32 3.0 21.1 1.0 C9 A:WUP201 3.0 21.4 1.0 C16 A:WUP201 3.0 20.0 1.0 C5 A:WUP201 3.1 19.9 1.0 CE1 A:HIS32 3.1 21.3 1.0 C12 A:WUP201 3.1 21.6 1.0 C4 A:WUP201 3.1 19.4 1.0 C8 A:WUP201 3.1 20.9 1.0 C13 A:WUP201 3.1 19.0 1.0 C1 A:WUP201 3.1 18.9 1.0 C17 A:WUP201 3.5 20.7 1.0 C19 A:WUP201 3.5 19.9 1.0 C18 A:WUP201 3.5 21.7 1.0 C20 A:WUP201 3.6 18.8 1.0 CE1 A:TYR75 3.7 19.3 1.0 CE2 A:TYR75 3.7 18.9 1.0 ND1 A:HIS83 4.0 22.8 1.0 ND1 A:HIS32 4.2 21.0 1.0 CG A:HIS32 4.2 21.4 1.0 C11 A:WUP201 4.2 21.4 1.0 C10 A:WUP201 4.2 22.0 1.0 C14 A:WUP201 4.3 19.6 1.0 C6 A:WUP201 4.3 20.3 1.0 C15 A:WUP201 4.3 19.5 1.0 C7 A:WUP201 4.3 20.6 1.0 C3 A:WUP201 4.3 19.6 1.0 C2 A:WUP201 4.3 18.9 1.0 CB A:HIS83 4.7 21.6 1.0 CG A:HIS83 4.7 22.1 1.0 CD1 A:TYR75 4.8 19.4 1.0 CE1 A:HIS83 4.8 23.5 1.0 CD2 A:TYR75 4.9 18.9 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Hasap with Fe-5,15-Diphenylporphyrin


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 Hasap with Fe-5,15-Diphenylporphyrin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:27.5 occ:1.00 FE B:WUP201 0.0 27.5 1.0 NE2 B:HIS32 2.1 29.5 1.0 N2 B:WUP201 2.1 30.2 1.0 N4 B:WUP201 2.1 31.3 1.0 N1 B:WUP201 2.1 32.0 1.0 N3 B:WUP201 2.1 30.0 1.0 OH B:TYR75 2.1 27.1 1.0 CZ B:TYR75 3.0 25.7 1.0 CE1 B:HIS32 3.0 29.7 1.0 C5 B:WUP201 3.1 31.0 1.0 CD2 B:HIS32 3.1 30.3 1.0 C4 B:WUP201 3.1 31.5 1.0 C16 B:WUP201 3.1 31.0 1.0 C13 B:WUP201 3.1 32.0 1.0 C8 B:WUP201 3.1 30.2 1.0 C1 B:WUP201 3.1 32.1 1.0 C9 B:WUP201 3.1 30.5 1.0 C12 B:WUP201 3.2 30.3 1.0 C19 B:WUP201 3.5 30.9 1.0 C17 B:WUP201 3.5 30.4 1.0 C20 B:WUP201 3.6 32.3 1.0 C18 B:WUP201 3.6 29.8 1.0 CE1 B:TYR75 3.7 25.9 1.0 CE2 B:TYR75 3.7 25.5 1.0 ND1 B:HIS32 4.1 30.3 1.0 CG B:HIS32 4.2 31.0 1.0 C14 B:WUP201 4.3 31.6 1.0 C3 B:WUP201 4.3 31.9 1.0 C6 B:WUP201 4.3 30.9 1.0 C2 B:WUP201 4.3 31.8 1.0 C7 B:WUP201 4.3 30.3 1.0 CD2 B:HIS83 4.3 28.9 1.0 C15 B:WUP201 4.3 31.3 1.0 C11 B:WUP201 4.3 30.9 1.0 C10 B:WUP201 4.3 31.5 1.0 CG B:HIS83 4.8 28.7 1.0 CB B:HIS83 4.8 27.6 1.0 CD1 B:TYR75 4.8 25.6 1.0 CD2 B:TYR75 4.9 25.8 1.0

H.Uehara, Y.Shisaka, T.Nishimura, H.Sugimoto, Y.Shiro, Y.Miyake, H.Shinokubo, Y.Watanabe, O.Shoji. Structures of the Heme Acquisition Protein Hasa with Iron(III)-5,15-Diphenylporphyrin and Derivatives Thereof As An Artificial Prosthetic Group Angew. Chem. Int. Ed. Engl. V. 56 15279 2017.
ISSN: ESSN 1521-3773
PubMed: 28921809
DOI: 10.1002/ANIE.201707212