Iron in PDB 8twu: Crystal Structure of Cytochrome P450 Aspb Bound to N1-Methylated Cyclo-L-Trp-L-Pro

The structure of Crystal Structure of Cytochrome P450 Aspb Bound to N1-Methylated Cyclo-L-Trp-L-Pro, PDB code: 8twu was solved by H.E.Gering, X.Li, H.Tang, P.D.Swartz, W.-C.Chang, T.M.Makris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.73 / 1.84
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	77.71, 120.999, 46.223, 90, 90, 90
R / Rfree (%)	16.4 / 20.9

The structure of Crystal Structure of Cytochrome P450 Aspb Bound to N1-Methylated Cyclo-L-Trp-L-Pro also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Iron atom in the Crystal Structure of Cytochrome P450 Aspb Bound to N1-Methylated Cyclo-L-Trp-L-Pro (pdb code 8twu). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Structure of Cytochrome P450 Aspb Bound to N1-Methylated Cyclo-L-Trp-L-Pro, PDB code: 8twu:

Iron binding site 1 out of 1 in the Crystal Structure of Cytochrome P450 Aspb Bound to N1-Methylated Cyclo-L-Trp-L-Pro


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 Cytochrome P450 Aspb Bound to N1-Methylated Cyclo-L-Trp-L-Pro within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:16.9 occ:1.00 FE A:HEM501 0.0 16.9 1.0 ND A:HEM501 2.0 16.8 1.0 NA A:HEM501 2.0 14.2 1.0 NC A:HEM501 2.1 14.9 1.0 NB A:HEM501 2.1 17.1 1.0 SG A:CYS351 2.3 16.8 1.0 O A:HOH813 2.5 28.8 1.0 C1D A:HEM501 3.0 14.2 1.0 C4C A:HEM501 3.0 13.6 1.0 C1A A:HEM501 3.0 17.4 1.0 C4A A:HEM501 3.1 12.5 1.0 C1B A:HEM501 3.1 16.6 1.0 C4D A:HEM501 3.1 19.5 1.0 C4B A:HEM501 3.1 18.4 1.0 C1C A:HEM501 3.1 16.9 1.0 CB A:CYS351 3.3 14.3 1.0 CHD A:HEM501 3.4 13.9 1.0 CHB A:HEM501 3.4 13.2 1.0 CHA A:HEM501 3.4 16.3 1.0 CHC A:HEM501 3.5 14.9 1.0 H201 A:RQB502 3.9 29.2 1.0 CA A:CYS351 4.1 14.8 1.0 C2D A:HEM501 4.3 18.8 1.0 C2A A:HEM501 4.3 21.7 1.0 O A:ALA240 4.3 20.6 1.0 C3A A:HEM501 4.3 22.6 1.0 C3C A:HEM501 4.3 13.0 1.0 C3D A:HEM501 4.3 16.6 1.0 C2B A:HEM501 4.3 17.3 1.0 C3B A:HEM501 4.3 17.2 1.0 C2C A:HEM501 4.3 16.1 1.0 H191 A:RQB502 4.4 33.0 1.0 C20 A:RQB502 4.5 24.3 1.0 N A:GLY353 4.7 14.8 1.0 C19 A:RQB502 4.8 27.5 1.0 C A:CYS351 4.8 19.4 1.0

H.E.Gering, X.Li, H.Tang, P.D.Swartz, W.C.Chang, T.M.Makris. A Ferric-Superoxide Intermediate Initiates P450-Catalyzed Cyclic Dipeptide Dimerization. J.Am.Chem.Soc. V. 145 19256 2023.
ISSN: ESSN 1520-5126
PubMed: 37611404
DOI: 10.1021/JACS.3C04542