Iron in PDB 5xic: Crystal Structure of Hasap with Fe-5,10,15-Triphenylporphyrin

The structure of Crystal Structure of Hasap with Fe-5,10,15-Triphenylporphyrin, PDB code: 5xic 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)	19.48 / 1.45
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.652, 83.460, 83.489, 90.00, 89.95, 90.00
R / Rfree (%)	19.3 / 21.8

The binding sites of Iron atom in the Crystal Structure of Hasap with Fe-5,10,15-Triphenylporphyrin (pdb code 5xic). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Hasap with Fe-5,10,15-Triphenylporphyrin, PDB code: 5xic:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Hasap with Fe-5,10,15-Triphenylporphyrin


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-5,10,15-Triphenylporphyrin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:9.6 occ:1.00 FE A:WXP201 0.0 9.6 1.0 OH A:TYR75 2.1 8.0 1.0 NE2 A:HIS32 2.1 10.5 1.0 NAI A:WXP201 2.1 11.1 1.0 NAS A:WXP201 2.1 12.1 1.0 NAX A:WXP201 2.2 11.8 1.0 NAN A:WXP201 2.2 11.2 1.0 CZ A:TYR75 3.0 8.0 1.0 CE1 A:HIS32 3.0 10.8 1.0 CD2 A:HIS32 3.1 10.8 1.0 CAW A:WXP201 3.1 11.3 1.0 CAH A:WXP201 3.1 11.0 1.0 CAR A:WXP201 3.1 12.5 1.0 CAE A:WXP201 3.1 11.2 1.0 CAO A:WXP201 3.1 12.2 1.0 CAT A:WXP201 3.1 11.8 1.0 CAJ A:WXP201 3.1 11.0 1.0 CAM A:WXP201 3.2 11.3 1.0 CAA A:WXP201 3.4 10.9 1.0 CAD A:WXP201 3.4 11.3 1.0 CAB A:WXP201 3.5 12.0 1.0 CAC A:WXP201 3.5 12.4 1.0 CE1 A:TYR75 3.7 8.0 1.0 CE2 A:TYR75 3.8 7.8 1.0 ND1 A:HIS83 4.0 9.2 1.0 ND1 A:HIS32 4.1 10.9 1.0 CAQ A:WXP201 4.2 12.8 1.0 CAV A:WXP201 4.2 11.5 1.0 CAU A:WXP201 4.2 11.7 1.0 CAP A:WXP201 4.2 12.7 1.0 CAG A:WXP201 4.2 11.2 1.0 CAF A:WXP201 4.2 11.2 1.0 CG A:HIS32 4.2 10.9 1.0 CAK A:WXP201 4.3 11.2 1.0 CAL A:WXP201 4.3 11.3 1.0 CG A:HIS83 4.8 9.1 1.0 CB A:HIS83 4.8 8.9 1.0 CAY A:WXP201 4.8 11.6 1.0 CE1 A:HIS83 4.9 9.4 1.0 CD1 A:TYR75 4.9 8.0 1.0 CBK A:WXP201 4.9 12.6 0.5 CAZ A:WXP201 4.9 12.5 1.0 CBK A:WXP201 4.9 12.7 0.5 CD2 A:TYR75 4.9 7.9 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Hasap with Fe-5,10,15-Triphenylporphyrin


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-5,10,15-Triphenylporphyrin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:9.6 occ:1.00 FE B:WXP201 0.0 9.6 1.0 OH B:TYR75 2.0 8.2 1.0 NE2 B:HIS32 2.1 10.8 1.0 NAS B:WXP201 2.1 12.2 1.0 NAX B:WXP201 2.1 11.7 1.0 NAI B:WXP201 2.2 11.2 1.0 NAN B:WXP201 2.2 11.2 1.0 CZ B:TYR75 3.0 8.1 1.0 CE1 B:HIS32 3.0 11.1 1.0 CD2 B:HIS32 3.1 11.3 1.0 CAR B:WXP201 3.1 12.4 1.0 CAW B:WXP201 3.1 11.4 1.0 CAO B:WXP201 3.1 12.2 1.0 CAH B:WXP201 3.1 11.0 1.0 CAT B:WXP201 3.1 11.8 1.0 CAE B:WXP201 3.1 11.3 1.0 CAJ B:WXP201 3.1 11.1 1.0 CAM B:WXP201 3.2 11.4 1.0 CAA B:WXP201 3.4 10.9 1.0 CAD B:WXP201 3.4 11.5 1.0 CAC B:WXP201 3.5 12.4 1.0 CAB B:WXP201 3.5 12.0 1.0 CE1 B:TYR75 3.7 8.1 1.0 CE2 B:TYR75 3.7 7.9 1.0 ND1 B:HIS83 4.0 9.5 1.0 ND1 B:HIS32 4.1 11.2 1.0 CAQ B:WXP201 4.2 12.8 1.0 CAP B:WXP201 4.2 12.7 1.0 CAU B:WXP201 4.2 11.7 1.0 CAV B:WXP201 4.2 11.5 1.0 CG B:HIS32 4.2 11.2 1.0 CAG B:WXP201 4.2 11.1 1.0 CAF B:WXP201 4.2 11.3 1.0 CAK B:WXP201 4.3 11.3 1.0 CAL B:WXP201 4.3 11.3 1.0 CB B:HIS83 4.7 9.0 1.0 CG B:HIS83 4.8 9.2 1.0 CAY B:WXP201 4.9 12.0 1.0 CBK B:WXP201 4.9 12.9 0.5 CD1 B:TYR75 4.9 8.1 1.0 CAZ B:WXP201 4.9 12.4 1.0 CE1 B:HIS83 4.9 9.6 1.0 CBK B:WXP201 4.9 12.7 0.5 CD2 B:TYR75 4.9 8.0 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Hasap with Fe-5,10,15-Triphenylporphyrin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Hasap with Fe-5,10,15-Triphenylporphyrin within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:9.4 occ:1.00 FE C:WXP201 0.0 9.4 1.0 NE2 C:HIS32 2.1 10.6 1.0 OH C:TYR75 2.1 7.7 1.0 NAN C:WXP201 2.1 10.9 1.0 NAS C:WXP201 2.2 11.6 1.0 NAX C:WXP201 2.2 11.7 1.0 NAI C:WXP201 2.2 11.0 1.0 CZ C:TYR75 3.0 7.6 1.0 CE1 C:HIS32 3.0 10.8 1.0 CD2 C:HIS32 3.1 10.9 1.0 CAO C:WXP201 3.1 11.2 1.0 CAJ C:WXP201 3.1 10.6 1.0 CAT C:WXP201 3.1 12.1 1.0 CAM C:WXP201 3.1 10.9 1.0 CAW C:WXP201 3.1 11.9 1.0 CAR C:WXP201 3.1 11.6 1.0 CAH C:WXP201 3.1 10.8 1.0 CAE C:WXP201 3.2 11.2 1.0 CAA C:WXP201 3.4 10.6 1.0 CAB C:WXP201 3.4 11.2 1.0 CAC C:WXP201 3.5 12.1 1.0 CAD C:WXP201 3.5 11.7 1.0 CE1 C:TYR75 3.7 7.7 1.0 CE2 C:TYR75 3.8 7.5 1.0 ND1 C:HIS83 4.0 8.9 1.0 ND1 C:HIS32 4.1 11.0 1.0 CAU C:WXP201 4.2 12.4 1.0 CAP C:WXP201 4.2 11.5 1.0 CAQ C:WXP201 4.2 11.7 1.0 CAL C:WXP201 4.2 10.9 1.0 CAK C:WXP201 4.2 10.8 1.0 CG C:HIS32 4.2 10.9 1.0 CAV C:WXP201 4.2 12.3 1.0 CAG C:WXP201 4.2 11.0 1.0 CAF C:WXP201 4.3 11.1 1.0 CB C:HIS83 4.8 8.6 1.0 CG C:HIS83 4.8 8.8 1.0 CAZ C:WXP201 4.8 11.5 1.0 CBK C:WXP201 4.9 12.4 0.5 CE1 C:HIS83 4.9 9.0 1.0 CD1 C:TYR75 4.9 7.7 1.0 CBK C:WXP201 4.9 12.4 0.5 CAY C:WXP201 4.9 12.0 1.0 CD2 C:TYR75 5.0 7.6 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Hasap with Fe-5,10,15-Triphenylporphyrin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Hasap with Fe-5,10,15-Triphenylporphyrin within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:9.3 occ:1.00 FE D:WXP201 0.0 9.3 1.0 OH D:TYR75 2.1 7.8 1.0 NE2 D:HIS32 2.1 10.1 1.0 NAX D:WXP201 2.1 12.3 1.0 NAN D:WXP201 2.2 10.9 1.0 NAS D:WXP201 2.2 11.8 1.0 NAI D:WXP201 2.2 11.2 1.0 CZ D:TYR75 3.0 7.8 1.0 CE1 D:HIS32 3.0 10.4 1.0 CD2 D:HIS32 3.1 10.5 1.0 CAT D:WXP201 3.1 12.3 1.0 CAJ D:WXP201 3.1 10.8 1.0 CAW D:WXP201 3.1 12.1 1.0 CAO D:WXP201 3.1 11.5 1.0 CAM D:WXP201 3.1 11.1 1.0 CAR D:WXP201 3.1 11.9 1.0 CAH D:WXP201 3.1 11.0 1.0 CAE D:WXP201 3.2 11.3 1.0 CAA D:WXP201 3.4 10.8 1.0 CAB D:WXP201 3.4 11.4 1.0 CAC D:WXP201 3.5 12.4 1.0 CAD D:WXP201 3.5 11.9 1.0 CE1 D:TYR75 3.7 7.8 1.0 CE2 D:TYR75 3.7 7.7 1.0 ND1 D:HIS83 4.1 9.0 1.0 ND1 D:HIS32 4.1 10.5 1.0 CAU D:WXP201 4.2 12.8 1.0 CAV D:WXP201 4.2 12.6 1.0 CG D:HIS32 4.2 10.5 1.0 CAK D:WXP201 4.2 11.0 1.0 CAQ D:WXP201 4.2 11.9 1.0 CAL D:WXP201 4.2 11.1 1.0 CAP D:WXP201 4.2 11.8 1.0 CAG D:WXP201 4.2 11.2 1.0 CAF D:WXP201 4.3 11.3 1.0 CB D:HIS83 4.8 8.7 1.0 CG D:HIS83 4.8 8.8 1.0 CAZ D:WXP201 4.9 11.7 1.0 CD1 D:TYR75 4.9 7.8 1.0 CBK D:WXP201 4.9 12.5 0.5 CAY D:WXP201 4.9 12.4 1.0 CBK D:WXP201 4.9 12.7 0.5 CE1 D:HIS83 4.9 9.1 1.0 CD2 D:TYR75 4.9 7.7 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