Iron in PDB 6wgw: CYP101D1 D259E Hydroxycamphor Bound

The structure of CYP101D1 D259E Hydroxycamphor Bound, PDB code: 6wgw was solved by J.A.Amaya, T.L.Poulos, D.Batabyal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.36 / 1.73
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	152.426, 152.426, 196.400, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 21.2

The binding sites of Iron atom in the CYP101D1 D259E Hydroxycamphor Bound (pdb code 6wgw). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the CYP101D1 D259E Hydroxycamphor Bound, PDB code: 6wgw:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the CYP101D1 D259E Hydroxycamphor Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of CYP101D1 D259E Hydroxycamphor Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:17.3 occ:1.00 FE A:HEM501 0.0 17.3 1.0 NA A:HEM501 2.0 17.6 1.0 NC A:HEM501 2.0 18.4 1.0 ND A:HEM501 2.0 18.1 1.0 NB A:HEM501 2.0 16.8 1.0 SG A:CYS365 2.4 20.9 1.0 O5 A:CAH502 2.7 27.4 0.6 C1C A:HEM501 3.0 19.7 1.0 C4A A:HEM501 3.0 17.8 1.0 C4B A:HEM501 3.0 18.3 1.0 C1A A:HEM501 3.0 19.6 1.0 C1D A:HEM501 3.0 20.7 1.0 C4D A:HEM501 3.1 17.4 1.0 C1B A:HEM501 3.1 17.2 1.0 C4C A:HEM501 3.1 18.5 1.0 CHC A:HEM501 3.4 19.6 1.0 CB A:CYS365 3.4 18.5 1.0 CHB A:HEM501 3.4 15.3 1.0 CHA A:HEM501 3.4 17.6 1.0 CHD A:HEM501 3.4 20.3 1.0 C5 A:CAH502 3.9 30.0 0.6 CA A:CYS365 4.1 17.1 1.0 C2C A:HEM501 4.2 22.2 1.0 C3A A:HEM501 4.2 17.8 1.0 C2A A:HEM501 4.3 17.9 1.0 C2D A:HEM501 4.3 20.7 1.0 C3B A:HEM501 4.3 16.9 1.0 C3C A:HEM501 4.3 20.5 1.0 C3D A:HEM501 4.3 20.6 1.0 C2B A:HEM501 4.3 17.6 1.0 N A:GLY367 4.5 18.6 1.0 C4 A:CAH502 4.5 30.1 0.6 C A:CYS365 4.7 19.6 1.0 N A:ALA366 4.7 19.5 1.0 CA A:GLY367 4.8 19.4 1.0 CG2 A:THR260 4.9 30.1 0.5

Iron binding site 2 out of 2 in the CYP101D1 D259E Hydroxycamphor Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of CYP101D1 D259E Hydroxycamphor Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:19.0 occ:1.00 FE B:HEM501 0.0 19.0 1.0 ND B:HEM501 2.0 19.5 1.0 NA B:HEM501 2.0 16.0 1.0 NB B:HEM501 2.0 17.8 1.0 NC B:HEM501 2.1 16.7 1.0 SG B:CYS365 2.5 21.0 1.0 O5 B:CAH502 2.9 28.8 0.3 C1D B:HEM501 3.0 21.1 1.0 C4A B:HEM501 3.0 18.5 1.0 C4D B:HEM501 3.1 19.5 1.0 C1B B:HEM501 3.1 19.6 1.0 C4B B:HEM501 3.1 18.8 1.0 C1A B:HEM501 3.1 18.0 1.0 C1C B:HEM501 3.1 20.2 1.0 C4C B:HEM501 3.1 20.7 1.0 CB B:CYS365 3.3 18.2 1.0 CHD B:HEM501 3.4 20.5 1.0 CHB B:HEM501 3.4 17.3 1.0 CHA B:HEM501 3.5 18.1 1.0 CHC B:HEM501 3.5 21.7 1.0 CA B:CYS365 4.0 15.8 1.0 C5 B:CAH502 4.1 29.1 0.3 C5 B:CAM503 4.1 29.1 0.5 C2D B:HEM501 4.2 19.9 1.0 C3D B:HEM501 4.3 18.6 1.0 C3A B:HEM501 4.3 16.4 1.0 C2B B:HEM501 4.3 18.1 1.0 C3B B:HEM501 4.3 18.8 1.0 C2A B:HEM501 4.3 16.4 1.0 C2C B:HEM501 4.3 20.7 1.0 C3C B:HEM501 4.3 20.0 1.0 N B:GLY367 4.4 19.8 1.0 C B:CYS365 4.6 19.0 1.0 C4 B:CAH502 4.6 28.9 0.3 N B:ALA366 4.6 18.9 1.0 C8 B:CAM503 4.6 27.9 0.5 C4 B:CAM503 4.7 28.8 0.5 CA B:GLY367 4.8 18.0 1.0 CG2 B:THR260 4.8 29.1 1.0 C9 B:CAH502 5.0 28.0 0.3

J.A.Amaya, D.Batabyal, T.L.Poulos. Proton Relay Network in the Bacterial P450S: CYP101A1 and CYP101D1. Biochemistry V. 59 2896 2020.
ISSN: ISSN 0006-2960
PubMed: 32574066
DOI: 10.1021/ACS.BIOCHEM.0C00329