Iron in PDB 5xa4: Crystal Structure of Hasap with Fe-5,15-Diazaporphyrin

The structure of Crystal Structure of Hasap with Fe-5,15-Diazaporphyrin, PDB code: 5xa4 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)	19.05 / 1.30
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	154.002, 154.002, 36.626, 90.00, 90.00, 120.00
R / Rfree (%)	16.8 / 18.3

The binding sites of Iron atom in the Crystal Structure of Hasap with Fe-5,15-Diazaporphyrin (pdb code 5xa4). 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-Diazaporphyrin, PDB code: 5xa4:
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-Diazaporphyrin


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-Diazaporphyrin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:9.6 occ:1.00 FE A:83L201 0.0 9.6 1.0 N3 A:83L201 2.0 10.4 1.0 N1 A:83L201 2.0 10.1 1.0 OH A:TYR75 2.0 9.8 1.0 N4 A:83L201 2.0 9.7 1.0 NE2 A:HIS32 2.0 9.5 1.0 N2 A:83L201 2.0 10.1 1.0 CZ A:TYR75 2.9 9.2 1.0 C9 A:83L201 2.9 10.4 1.0 C4 A:83L201 3.0 10.3 1.0 C16 A:83L201 3.0 10.1 1.0 C5 A:83L201 3.0 10.6 1.0 C12 A:83L201 3.0 10.1 1.0 C1 A:83L201 3.0 10.1 1.0 CE1 A:HIS32 3.0 9.8 1.0 CD2 A:HIS32 3.0 9.5 1.0 C13 A:83L201 3.1 9.6 1.0 C8 A:83L201 3.1 10.2 1.0 N5 A:83L201 3.3 10.4 1.0 N6 A:83L201 3.4 10.5 1.0 C20 A:83L201 3.5 10.3 1.0 C18 A:83L201 3.5 10.1 1.0 CE1 A:TYR75 3.6 9.3 1.0 CE2 A:TYR75 3.7 9.1 1.0 ND1 A:HIS83 4.0 11.5 1.0 ND1 A:HIS32 4.1 9.3 1.0 CG A:HIS32 4.2 9.5 1.0 C10 A:83L201 4.2 10.6 1.0 C11 A:83L201 4.2 10.6 1.0 C2 A:83L201 4.2 10.4 1.0 C3 A:83L201 4.2 10.2 1.0 C14 A:83L201 4.2 10.1 1.0 C15 A:83L201 4.2 10.2 1.0 C6 A:83L201 4.2 10.6 1.0 C7 A:83L201 4.2 10.8 1.0 CG A:HIS83 4.7 10.9 1.0 CB A:HIS83 4.7 10.1 1.0 CD1 A:TYR75 4.8 9.1 1.0 CE1 A:HIS83 4.8 12.3 1.0 CD2 A:TYR75 4.8 9.2 1.0 C21 A:83L201 5.0 10.0 0.7 C22 A:83L201 5.0 10.7 1.0 C21 A:83L201 5.0 10.0 0.3

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


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-Diazaporphyrin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:18.2 occ:1.00 FE B:83L201 0.0 18.2 1.0 N1 B:83L201 2.0 18.3 1.0 N3 B:83L201 2.0 18.5 1.0 OH B:TYR75 2.1 16.8 1.0 NE2 B:HIS32 2.1 18.0 1.0 N4 B:83L201 2.1 18.4 1.0 N2 B:83L201 2.2 20.2 1.0 CZ B:TYR75 2.9 15.2 1.0 C1 B:83L201 3.0 18.6 1.0 C4 B:83L201 3.0 18.7 1.0 CD2 B:HIS32 3.0 18.4 1.0 C9 B:83L201 3.0 18.4 1.0 C16 B:83L201 3.0 18.5 1.0 C13 B:83L201 3.1 18.9 1.0 C12 B:83L201 3.1 19.3 1.0 CE1 B:HIS32 3.1 18.3 1.0 C5 B:83L201 3.1 19.5 1.0 C8 B:83L201 3.2 19.6 1.0 N5 B:83L201 3.4 18.8 1.0 N6 B:83L201 3.4 18.7 1.0 C20 B:83L201 3.4 18.9 1.0 C18 B:83L201 3.6 20.1 1.0 CE1 B:TYR75 3.6 15.1 1.0 CE2 B:TYR75 3.7 14.9 1.0 ND1 B:HIS83 3.9 15.0 1.0 C2 B:83L201 4.2 18.6 1.0 CG B:HIS32 4.2 19.1 1.0 C3 B:83L201 4.2 18.8 1.0 ND1 B:HIS32 4.2 18.3 1.0 C10 B:83L201 4.2 19.3 1.0 C14 B:83L201 4.2 19.3 1.0 C15 B:83L201 4.2 19.5 1.0 C11 B:83L201 4.3 19.2 1.0 C6 B:83L201 4.3 19.8 1.0 C7 B:83L201 4.4 20.0 1.0 CE1 B:HIS83 4.7 15.1 1.0 CG B:HIS83 4.7 14.1 1.0 CD1 B:TYR75 4.8 14.5 1.0 CB B:HIS83 4.8 13.8 1.0 CD2 B:TYR75 4.8 14.7 1.0 CG2 B:VAL37 4.9 27.7 1.0 C22 B:83L201 4.9 19.6 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