Fluorine in PDB 8ecg: Complex of HMG1 with Pitavastatin

All present enzymatic activity of Complex of HMG1 with Pitavastatin:
1.1.1.34;

The structure of Complex of HMG1 with Pitavastatin, PDB code: 8ecg was solved by J.Haywood, C.S.Bond, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.07 / 2.13
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	85.55, 85.55, 265.152, 90, 90, 90
R / Rfree (%)	22.3 / 26.2

The binding sites of Fluorine atom in the Complex of HMG1 with Pitavastatin (pdb code 8ecg). 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 Complex of HMG1 with Pitavastatin, PDB code: 8ecg:

Fluorine binding site 1 out of 1 in the Complex of HMG1 with Pitavastatin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex of HMG1 with Pitavastatin within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:44.8 occ:1.00 F31 A:PV9602 0.0 44.8 1.0 C28 A:PV9602 1.4 43.1 1.0 C27 A:PV9602 2.3 43.6 1.0 C29 A:PV9602 2.4 43.4 1.0 HG13 A:ILE389 2.5 38.0 1.0 HE A:ARG296 2.5 39.2 1.0 H271 A:PV9602 2.6 43.4 1.0 H291 A:PV9602 2.6 43.1 1.0 NE A:ARG296 2.7 39.6 1.0 HD2 A:ARG296 2.9 36.5 1.0 HG23 A:ILE389 3.0 35.4 1.0 HG12 A:ILE389 3.0 38.0 1.0 CZ A:ARG296 3.1 40.8 1.0 HB2 A:SER390 3.1 29.9 1.0 CG1 A:ILE389 3.2 39.0 1.0 HH11 A:ARG296 3.3 41.3 1.0 CD A:ARG296 3.3 36.4 1.0 HG A:SER367 3.4 44.9 0.0 NH1 A:ARG296 3.4 41.7 1.0 O A:ILE389 3.6 30.4 1.0 C26 A:PV9602 3.6 43.4 1.0 CG2 A:ILE389 3.6 35.6 1.0 HG2 A:ARG296 3.6 33.6 1.0 C30 A:PV9602 3.6 42.6 1.0 OG A:SER367 3.7 44.5 1.0 HG22 A:ILE389 3.7 35.4 1.0 C A:ILE389 3.7 31.8 1.0 CB A:ILE389 3.8 35.0 1.0 NH2 A:ARG296 4.0 41.1 1.0 CB A:SER390 4.0 30.3 1.0 N A:SER390 4.0 29.8 1.0 CG A:ARG296 4.0 34.3 1.0 HH12 A:ARG296 4.1 41.3 1.0 C25 A:PV9602 4.1 43.8 1.0 HD3 A:ARG296 4.1 36.5 1.0 HB3 A:SER390 4.2 29.9 1.0 HH21 A:ARG296 4.2 40.9 1.0 HD12 A:ILE389 4.3 39.1 1.0 CD1 A:ILE389 4.4 39.2 1.0 CA A:ILE389 4.4 33.5 1.0 H A:SER390 4.4 30.1 1.0 HG3 A:ARG296 4.5 33.5 1.0 CA A:SER390 4.5 28.9 1.0 H261 A:PV9602 4.5 43.5 1.0 HG21 A:ILE389 4.5 35.4 1.0 H301 A:PV9602 4.5 43.1 1.0 HH22 A:ARG296 4.5 41.0 1.0 HA A:SER390 4.6 29.2 1.0 HB3 A:SER367 4.6 42.6 1.0 HB A:ILE389 4.7 35.5 1.0 CB A:SER367 4.7 42.2 1.0 HD11 A:ILE389 4.8 39.1 1.0 HA A:ILE389 5.0 33.1 1.0

J.Haywood, K.J.Breese, J.Zhang, M.T.Waters, C.S.Bond, K.A.Stubbs, J.S.Mylne. A Fungal Tolerance Trait and Selective Inhibitors Proffer Hmg-Coa Reductase As A Herbicide Mode-of-Action. Nat Commun V. 13 5563 2022.
ISSN: ESSN 2041-1723
PubMed: 36137996
DOI: 10.1038/S41467-022-33185-0