Iron in PDB 5xkb: Crystal Structure of Hasap with Fe-5,15-Bisethynyl-10,20- Diphenylporphyrin

The structure of Crystal Structure of Hasap with Fe-5,15-Bisethynyl-10,20- Diphenylporphyrin, PDB code: 5xkb 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)	19.17 / 1.90
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	153.330, 153.330, 36.919, 90.00, 90.00, 120.00
R / Rfree (%)	16.7 / 18.9

The binding sites of Iron atom in the Crystal Structure of Hasap with Fe-5,15-Bisethynyl-10,20- Diphenylporphyrin (pdb code 5xkb). 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-Bisethynyl-10,20- Diphenylporphyrin, PDB code: 5xkb:
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-Bisethynyl-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 Fe-5,15-Bisethynyl-10,20- Diphenylporphyrin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:18.9 occ:1.00 FE A:WVP201 0.0 18.9 1.0 NE2 A:HIS32 2.1 19.9 1.0 NAN A:WVP201 2.2 19.3 1.0 NAS A:WVP201 2.2 18.5 1.0 NAI A:WVP201 2.2 17.6 1.0 NAX A:WVP201 2.2 17.5 1.0 OH A:TYR75 2.2 14.8 1.0 CD2 A:HIS32 3.0 20.7 1.0 CAM A:WVP201 3.1 19.1 1.0 CAO A:WVP201 3.1 19.1 1.0 CE1 A:HIS32 3.1 21.1 1.0 CZ A:TYR75 3.1 14.2 1.0 CAE A:WVP201 3.1 17.2 1.0 CAW A:WVP201 3.1 17.2 1.0 CAJ A:WVP201 3.1 18.9 1.0 CAR A:WVP201 3.1 18.7 1.0 CAH A:WVP201 3.1 18.0 1.0 CAT A:WVP201 3.2 17.9 1.0 CAB A:WVP201 3.3 19.4 1.0 CAD A:WVP201 3.4 16.6 1.0 CAA A:WVP201 3.5 18.9 1.0 CAC A:WVP201 3.5 18.9 1.0 CE1 A:TYR75 3.8 14.1 1.0 CE2 A:TYR75 3.8 13.9 1.0 ND1 A:HIS83 4.1 15.9 1.0 ND1 A:HIS32 4.2 20.8 1.0 CAL A:WVP201 4.2 19.3 1.0 CG A:HIS32 4.2 21.6 1.0 CAP A:WVP201 4.2 18.9 1.0 CAK A:WVP201 4.2 18.9 1.0 CAQ A:WVP201 4.2 18.6 1.0 CAF A:WVP201 4.2 17.4 1.0 CAV A:WVP201 4.2 17.4 1.0 CAG A:WVP201 4.2 17.6 1.0 CAU A:WVP201 4.3 17.7 1.0 CG A:HIS83 4.8 15.8 1.0 CB A:HIS83 4.8 15.0 1.0 CBA A:WVP201 4.8 19.3 1.0 CBB A:WVP201 4.8 14.8 1.0 CAY A:WVP201 4.9 20.0 1.0 CE1 A:HIS83 4.9 16.4 1.0 CAZ A:WVP201 4.9 19.8 1.0 CD1 A:TYR75 5.0 14.0 1.0 CD2 A:TYR75 5.0 13.7 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Hasap with Fe-5,15-Bisethynyl-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 Fe-5,15-Bisethynyl-10,20- Diphenylporphyrin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:13.9 occ:1.00 FE B:WVP201 0.0 13.9 1.0 NE2 B:HIS32 2.0 12.6 1.0 NAX B:WVP201 2.1 13.1 1.0 NAN B:WVP201 2.1 12.5 1.0 NAI B:WVP201 2.2 11.5 1.0 NAS B:WVP201 2.2 13.2 1.0 OH B:TYR75 2.2 13.7 1.0 CD2 B:HIS32 3.0 13.0 1.0 CZ B:TYR75 3.0 13.2 1.0 CAW B:WVP201 3.1 12.4 1.0 CAJ B:WVP201 3.1 12.5 1.0 CAT B:WVP201 3.1 13.6 1.0 CE1 B:HIS32 3.1 13.0 1.0 CAE B:WVP201 3.1 11.6 1.0 CAM B:WVP201 3.1 12.7 1.0 CAH B:WVP201 3.1 11.9 1.0 CAO B:WVP201 3.1 13.2 1.0 CAR B:WVP201 3.1 14.0 1.0 CAD B:WVP201 3.4 11.7 1.0 CAA B:WVP201 3.4 12.2 1.0 CAC B:WVP201 3.4 14.7 1.0 CAB B:WVP201 3.4 12.8 1.0 CE1 B:TYR75 3.7 12.7 1.0 CE2 B:TYR75 3.8 12.9 1.0 ND1 B:HIS83 4.0 12.4 1.0 CG B:HIS32 4.1 13.1 1.0 CAV B:WVP201 4.1 12.7 1.0 ND1 B:HIS32 4.2 12.7 1.0 CAU B:WVP201 4.2 12.9 1.0 CAK B:WVP201 4.2 12.6 1.0 CAL B:WVP201 4.2 12.5 1.0 CAF B:WVP201 4.2 11.7 1.0 CAG B:WVP201 4.2 11.4 1.0 CAQ B:WVP201 4.2 13.8 1.0 CAP B:WVP201 4.2 13.6 1.0 CB B:HIS83 4.8 12.8 1.0 CG B:HIS83 4.8 12.5 1.0 CAY B:WVP201 4.8 12.5 1.0 CAZ B:WVP201 4.8 16.8 1.0 CBB B:WVP201 4.8 10.6 1.0 CBA B:WVP201 4.9 12.7 1.0 CE1 B:HIS83 4.9 12.5 1.0 CD1 B:TYR75 4.9 12.7 1.0 CD2 B:TYR75 4.9 12.8 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