Iron in PDB 8tdq: Sfx-Xfel Structure of CYP121 Cocrystallized with Substrate Cyy

All present enzymatic activity of Sfx-Xfel Structure of CYP121 Cocrystallized with Substrate Cyy:
1.14.19.70;

The structure of Sfx-Xfel Structure of CYP121 Cocrystallized with Substrate Cyy, PDB code: 8tdq was solved by R.C.Nguyen, M.Dasgupta, A.Bhowmick, J.F.Kern, A.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.77 / 1.65
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	78.616, 78.616, 265.275, 90, 90, 120
R / Rfree (%)	17.1 / 20.1

The binding sites of Iron atom in the Sfx-Xfel Structure of CYP121 Cocrystallized with Substrate Cyy (pdb code 8tdq). 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 Sfx-Xfel Structure of CYP121 Cocrystallized with Substrate Cyy, PDB code: 8tdq:

Iron binding site 1 out of 1 in the Sfx-Xfel Structure of CYP121 Cocrystallized with Substrate Cyy


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Sfx-Xfel Structure of CYP121 Cocrystallized with Substrate Cyy within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe405 b:15.2 occ:1.00 FE A:HEM405 0.0 15.2 1.0 NB A:HEM405 2.0 13.2 1.0 NA A:HEM405 2.0 13.3 1.0 ND A:HEM405 2.0 13.1 1.0 NC A:HEM405 2.0 14.7 1.0 SG A:CYS345 2.2 13.2 0.9 O A:HOH634 2.5 21.7 1.0 C4B A:HEM405 3.0 14.5 1.0 C1C A:HEM405 3.0 15.6 1.0 C4C A:HEM405 3.1 17.1 1.0 C1A A:HEM405 3.1 14.2 1.0 C1D A:HEM405 3.1 14.9 1.0 C1B A:HEM405 3.1 14.4 1.0 C4D A:HEM405 3.1 13.8 1.0 C4A A:HEM405 3.1 13.0 1.0 CB A:CYS345 3.3 15.2 1.0 CHC A:HEM405 3.4 13.7 1.0 CHD A:HEM405 3.4 15.5 1.0 CHA A:HEM405 3.4 15.0 1.0 CHB A:HEM405 3.5 13.3 1.0 CA A:CYS345 4.2 13.3 1.0 C3C A:HEM405 4.2 16.2 1.0 C3B A:HEM405 4.3 13.6 1.0 C2C A:HEM405 4.3 16.0 1.0 C2B A:HEM405 4.3 12.8 1.0 C3A A:HEM405 4.3 14.2 1.0 C2A A:HEM405 4.3 13.7 1.0 C2D A:HEM405 4.3 16.9 1.0 C3D A:HEM405 4.3 15.5 1.0 OG A:SER237 4.6 12.8 1.0 CD A:PRO346 4.9 17.8 1.0 CB A:SER237 4.9 15.3 1.0 C A:CYS345 4.9 16.0 1.0 N A:GLY347 5.0 16.1 1.0

R.C.Nguyen, I.Davis, M.Dasgupta, Y.Wang, P.S.Simon, A.Butryn, H.Makita, I.Bogacz, K.Dornevil, P.Aller, A.Bhowmick, R.Chatterjee, I.S.Kim, T.Zhou, D.Mendez, D.W.Paley, F.Fuller, R.Alonso Mori, A.Batyuk, N.K.Sauter, A.S.Brewster, A.M.Orville, V.K.Yachandra, J.Yano, J.F.Kern, A.Liu. In Situ Structural Observation of A Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 37939223
DOI: 10.1021/JACS.3C04991