Fluorine in PDB 8jrl: Crystal Structure of P450 Tleb with An Indole Alkaloid

The structure of Crystal Structure of P450 Tleb with An Indole Alkaloid, PDB code: 8jrl was solved by J.Wang, W.P.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.05 / 2.07
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.035, 85.587, 113.755, 90, 90, 90
R / Rfree (%)	16.7 / 20.8

The structure of Crystal Structure of P450 Tleb with An Indole Alkaloid also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of P450 Tleb with An Indole Alkaloid (pdb code 8jrl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of P450 Tleb with An Indole Alkaloid, PDB code: 8jrl:

Fluorine binding site 1 out of 1 in the Crystal Structure of P450 Tleb with An Indole Alkaloid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of P450 Tleb with An Indole Alkaloid within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:28.2 occ:1.00 F1 A:V3X402 0.0 28.2 1.0 CAF A:V3X402 1.3 28.7 1.0 CAA A:V3X402 2.3 27.3 1.0 CAE A:V3X402 2.4 27.5 1.0 CAI A:V3X402 3.1 36.4 1.0 CAJ A:V3X402 3.2 28.5 1.0 CG2 A:THR82 3.6 20.3 1.0 CAB A:V3X402 3.6 24.3 1.0 CAD A:V3X402 3.7 29.3 1.0 CA A:THR82 3.7 23.2 1.0 CB A:THR82 3.8 22.7 1.0 CE2 A:PHE287 3.9 25.1 1.0 CZ A:PHE287 3.9 24.1 1.0 CG1 A:VAL231 4.0 17.0 1.0 CAC A:V3X402 4.2 25.1 1.0 CAH A:V3X402 4.4 34.6 1.0 CG2 A:ILE80 4.4 25.3 1.0 O A:THR82 4.4 21.1 1.0 CB A:VAL231 4.4 22.8 1.0 C A:THR82 4.6 21.1 1.0 CD2 A:LEU85 4.6 23.5 1.0 NAG A:V3X402 4.6 32.8 1.0 CAK A:V3X402 4.6 36.0 1.0 O A:HIS81 4.7 22.1 1.0 N A:THR82 4.7 21.3 1.0 CD2 A:PHE287 5.0 23.7 1.0

X.Y.Ge, Y.Long, J.Wang, B.Gu, Z.X.Yang, Y.Y.Feng, S.Zheng, Y.Y.Li, W.P.Yan, H.Song. Regulation of P450 Tleb Catalytic Flow For the Synthesis of Sulfur-Containing Indole Alkaloids By Substrate Structure-Directed Strategy. and Protein Engineering. Sci China Chem V. 66 3232 2023.
ISSN: ESSN 1862-2771
DOI: 10.1007/S11426-023-1755-4