Iron in PDB 5xie: Crystal Structure of Hasap with 5-Ethynyl-10,20-Diphenylporphyrin

The structure of Crystal Structure of Hasap with 5-Ethynyl-10,20-Diphenylporphyrin, PDB code: 5xie 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)	18.80 / 2.05
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	153.622, 153.622, 36.825, 90.00, 90.00, 120.00
R / Rfree (%)	17.3 / 20.3

The binding sites of Iron atom in the Crystal Structure of Hasap with 5-Ethynyl-10,20-Diphenylporphyrin (pdb code 5xie). 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 5-Ethynyl-10,20-Diphenylporphyrin, PDB code: 5xie:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Hasap with 5-Ethynyl-10,20-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 5-Ethynyl-10,20-Diphenylporphyrin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:18.1 occ:1.00 FE A:WYP201 0.0 18.1 1.0 N1 A:WYP201 2.0 20.2 1.0 NE2 A:HIS32 2.1 17.1 1.0 N3 A:WYP201 2.1 18.4 1.0 N4 A:WYP201 2.1 18.1 1.0 OH A:TYR75 2.1 18.3 1.0 N2 A:WYP201 2.2 20.6 1.0 CZ A:TYR75 3.0 17.4 1.0 CD2 A:HIS32 3.0 17.2 1.0 C4 A:WYP201 3.1 20.8 1.0 C3 A:WYP201 3.1 20.1 1.0 C13 A:WYP201 3.1 18.7 1.0 C12 A:WYP201 3.1 19.4 1.0 C17 A:WYP201 3.1 18.6 1.0 CE1 A:HIS32 3.1 18.1 1.0 C7 A:WYP201 3.1 20.5 1.0 C18 A:WYP201 3.1 18.9 1.0 C8 A:WYP201 3.2 20.1 1.0 C20 A:WYP201 3.5 18.5 1.0 C9 A:WYP201 3.5 21.6 1.0 C19 A:WYP201 3.5 19.1 1.0 C14 A:WYP201 3.6 20.6 1.0 CE1 A:TYR75 3.7 17.1 1.0 CE2 A:TYR75 3.7 17.0 1.0 ND1 A:HIS83 4.0 18.8 1.0 CG A:HIS32 4.2 17.9 1.0 ND1 A:HIS32 4.2 17.1 1.0 C1 A:WYP201 4.2 20.9 1.0 C10 A:WYP201 4.3 18.8 1.0 C11 A:WYP201 4.3 19.6 1.0 C2 A:WYP201 4.3 21.7 1.0 C16 A:WYP201 4.3 19.0 1.0 C6 A:WYP201 4.3 20.1 1.0 C5 A:WYP201 4.3 20.2 1.0 C15 A:WYP201 4.3 19.2 1.0 CB A:HIS83 4.7 18.2 1.0 CG A:HIS83 4.7 18.4 1.0 C21 A:WYP201 4.8 23.1 1.0 CD1 A:TYR75 4.8 16.8 1.0 CE1 A:HIS83 4.9 18.5 1.0 CD2 A:TYR75 4.9 16.8 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Hasap with 5-Ethynyl-10,20-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 5-Ethynyl-10,20-Diphenylporphyrin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:23.4 occ:1.00 FE B:WYP201 0.0 23.4 1.0 N1 B:WYP201 2.1 27.6 1.0 N3 B:WYP201 2.1 25.5 1.0 NE2 B:HIS32 2.1 24.3 1.0 N4 B:WYP201 2.1 26.4 1.0 OH B:TYR75 2.2 20.6 1.0 N2 B:WYP201 2.3 25.9 1.0 CD2 B:HIS32 3.0 25.4 1.0 CZ B:TYR75 3.0 20.7 1.0 C3 B:WYP201 3.0 27.1 1.0 C12 B:WYP201 3.0 26.1 1.0 C18 B:WYP201 3.1 27.3 1.0 C13 B:WYP201 3.1 26.6 1.0 C4 B:WYP201 3.2 26.4 1.0 C17 B:WYP201 3.2 25.8 1.0 C8 B:WYP201 3.2 25.9 1.0 CE1 B:HIS32 3.2 26.2 1.0 C7 B:WYP201 3.3 25.7 1.0 C19 B:WYP201 3.4 27.0 1.0 C14 B:WYP201 3.5 26.1 1.0 C20 B:WYP201 3.6 26.6 1.0 C9 B:WYP201 3.6 26.0 1.0 CE1 B:TYR75 3.7 20.4 1.0 CE2 B:TYR75 3.8 20.2 1.0 ND1 B:HIS83 4.1 22.7 1.0 CG B:HIS32 4.2 26.1 1.0 C11 B:WYP201 4.2 26.4 1.0 ND1 B:HIS32 4.3 25.5 1.0 C2 B:WYP201 4.3 27.7 1.0 C10 B:WYP201 4.3 26.9 1.0 C1 B:WYP201 4.3 26.4 1.0 C15 B:WYP201 4.3 26.9 1.0 C16 B:WYP201 4.3 25.7 1.0 C5 B:WYP201 4.4 25.5 1.0 C6 B:WYP201 4.4 25.6 1.0 C21 B:WYP201 4.7 27.4 1.0 CG B:HIS83 4.8 23.2 1.0 CB B:HIS83 4.8 23.1 1.0 CE1 B:HIS83 4.9 23.6 1.0 CD1 B:TYR75 4.9 20.0 1.0 CD2 B:TYR75 5.0 20.1 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