Iron in PDB 3w8o: Crystal Structure of Hasap with Iron Phthalocyanine

The structure of Crystal Structure of Hasap with Iron Phthalocyanine, PDB code: 3w8o was solved by C.Shirataki, O.Shoji, M.Terada, 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)	19.23 / 1.85
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	153.868, 153.868, 36.699, 90.00, 90.00, 120.00
R / Rfree (%)	18.5 / 21.8

The binding sites of Iron atom in the Crystal Structure of Hasap with Iron Phthalocyanine (pdb code 3w8o). 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 Iron Phthalocyanine, PDB code: 3w8o:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Hasap with Iron Phthalocyanine


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 Iron Phthalocyanine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:15.6 occ:1.00 FE A:WPC201 0.0 15.6 1.0 N4 A:WPC201 1.8 15.4 1.0 N1 A:WPC201 1.8 14.6 1.0 N2 A:WPC201 1.9 14.6 1.0 N6 A:WPC201 2.0 14.4 1.0 NE2 A:HIS32 2.0 15.7 1.0 OH A:TYR75 2.0 16.5 1.0 C12 A:WPC201 2.9 16.6 1.0 C3 A:WPC201 2.9 13.5 1.0 C11 A:WPC201 2.9 17.1 1.0 C4 A:WPC201 2.9 14.8 1.0 C8 A:WPC201 3.0 15.9 1.0 C15 A:WPC201 3.0 14.4 1.0 C7 A:WPC201 3.0 14.8 1.0 C16 A:WPC201 3.0 12.9 1.0 CE1 A:HIS32 3.0 17.0 1.0 CZ A:TYR75 3.0 15.7 1.0 CD2 A:HIS32 3.1 15.8 1.0 N7 A:WPC201 3.3 13.2 1.0 N8 A:WPC201 3.3 14.1 1.0 N5 A:WPC201 3.3 15.9 1.0 N3 A:WPC201 3.3 15.0 1.0 CE1 A:TYR75 3.7 15.7 1.0 CE2 A:TYR75 3.8 14.7 1.0 ND1 A:HIS83 3.9 16.7 1.0 ND1 A:HIS32 4.1 16.4 1.0 C9 A:WPC201 4.2 16.7 1.0 C2 A:WPC201 4.2 14.2 1.0 C10 A:WPC201 4.2 16.9 1.0 C1 A:WPC201 4.2 14.8 1.0 CG A:HIS32 4.2 16.7 1.0 C6 A:WPC201 4.2 15.9 1.0 C5 A:WPC201 4.2 16.0 1.0 C14 A:WPC201 4.2 14.1 1.0 C13 A:WPC201 4.3 13.4 1.0 CG A:HIS83 4.6 17.6 1.0 CE1 A:HIS83 4.7 17.1 1.0 CB A:HIS83 4.7 16.9 1.0 CD1 A:TYR75 4.9 15.7 1.0 CD2 A:TYR75 5.0 14.4 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Hasap with Iron Phthalocyanine


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 Iron Phthalocyanine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:23.6 occ:1.00 FE B:WPC201 0.0 23.6 1.0 N6 B:WPC201 1.8 24.4 1.0 N2 B:WPC201 1.9 23.1 1.0 N1 B:WPC201 1.9 26.7 1.0 N4 B:WPC201 2.0 21.7 1.0 OH B:TYR75 2.0 21.9 1.0 NE2 B:HIS32 2.1 23.6 1.0 C16 B:WPC201 2.9 26.1 1.0 C15 B:WPC201 2.9 25.2 1.0 C7 B:WPC201 2.9 27.6 1.0 C3 B:WPC201 2.9 26.5 1.0 C4 B:WPC201 2.9 27.0 1.0 C8 B:WPC201 2.9 26.2 1.0 C12 B:WPC201 3.0 22.6 1.0 CE1 B:HIS32 3.0 24.6 1.0 C11 B:WPC201 3.0 22.3 1.0 CZ B:TYR75 3.0 21.6 1.0 CD2 B:HIS32 3.1 23.3 1.0 N3 B:WPC201 3.3 26.7 1.0 N7 B:WPC201 3.3 24.5 1.0 N8 B:WPC201 3.3 22.6 1.0 N5 B:WPC201 3.3 21.8 1.0 CE2 B:TYR75 3.7 20.6 1.0 CE1 B:TYR75 3.8 20.3 1.0 ND1 B:HIS83 3.8 25.3 1.0 ND1 B:HIS32 4.1 25.2 1.0 C13 B:WPC201 4.2 27.0 1.0 C14 B:WPC201 4.2 25.6 1.0 CG B:HIS32 4.2 24.3 1.0 C6 B:WPC201 4.2 27.6 1.0 C5 B:WPC201 4.2 25.8 1.0 C1 B:WPC201 4.2 27.7 1.0 C2 B:WPC201 4.2 27.7 1.0 C9 B:WPC201 4.3 20.7 1.0 C10 B:WPC201 4.3 20.6 1.0 CE1 B:HIS83 4.6 25.8 1.0 CG B:HIS83 4.6 25.6 1.0 CB B:HIS83 4.8 24.3 1.0 CD2 B:TYR75 4.9 20.7 1.0 CD1 B:TYR75 5.0 20.1 1.0

C.Shirataki, O.Shoji, M.Terada, S.Ozaki, H.Sugimoto, Y.Shiro, Y.Watanabe. Inhibition of Heme Uptake in Pseudomonas Aeruginosa By Its Hemophore (Hasap ) Bound to Synthetic Metal Complexes Angew.Chem.Int.Ed.Engl. V. 53 2862 2014.
ISSN: ISSN 1433-7851
PubMed: 24604808
DOI: 10.1002/ANIE.201307889