Fluorine in PDB 8h59: A Fungal Map Kinase in Complex with An Inhibitor

All present enzymatic activity of A Fungal Map Kinase in Complex with An Inhibitor:
2.7.11.24;

The structure of A Fungal Map Kinase in Complex with An Inhibitor, PDB code: 8h59 was solved by Z.Kong, X.Zhang, D.Wang, J.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.08 / 2.15
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	75.04, 75.04, 159.058, 90, 90, 120
R / Rfree (%)	17.7 / 20.3

The binding sites of Fluorine atom in the A Fungal Map Kinase in Complex with An Inhibitor (pdb code 8h59). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the A Fungal Map Kinase in Complex with An Inhibitor, PDB code: 8h59:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the A Fungal Map Kinase in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of A Fungal Map Kinase in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:41.8 occ:1.00 F20 A:KR9501 0.0 41.8 1.0 C19 A:KR9501 1.4 41.6 1.0 F21 A:KR9501 2.2 43.0 1.0 F22 A:KR9501 2.2 40.2 1.0 O18 A:KR9501 2.3 38.5 1.0 HG23 A:VAL37 2.9 49.2 1.0 H371 A:KR9501 3.0 46.1 1.0 HA3 A:GLY30 3.0 48.8 1.0 C A:GLY30 3.1 43.2 1.0 N A:GLN31 3.2 44.0 1.0 O A:GLY30 3.4 45.9 1.0 H A:GLN31 3.5 52.8 1.0 HG21 A:VAL37 3.5 49.2 1.0 H311 A:KR9501 3.5 40.1 1.0 C17 A:KR9501 3.5 37.2 1.0 CA A:GLY30 3.5 41.0 1.0 HA A:GLN31 3.6 56.1 1.0 CG2 A:VAL37 3.6 40.9 1.0 HB A:VAL37 3.7 49.3 1.0 CA A:GLN31 3.8 46.7 1.0 C A:GLN31 3.9 50.7 1.0 O A:HOH733 4.0 53.1 1.0 C37 A:KR9501 4.1 38.4 1.0 N A:GLY32 4.2 48.6 1.0 H161 A:KR9501 4.2 44.9 1.0 CB A:VAL37 4.2 41.0 1.0 N A:GLY30 4.3 43.9 1.0 O A:GLN31 4.3 48.9 1.0 H A:GLY32 4.3 58.4 1.0 H A:VAL37 4.3 49.1 1.0 H231 A:KR9501 4.3 43.8 1.0 HA2 A:GLY30 4.3 48.8 1.0 C16 A:KR9501 4.4 37.4 1.0 O A:HOH711 4.4 53.2 1.0 H A:GLY30 4.4 52.7 1.0 HG22 A:VAL37 4.4 49.2 1.0 C23 A:KR9501 4.4 36.4 1.0 H381 A:KR9501 4.4 49.6 1.0 HA A:ILE36 4.5 50.1 1.0 H051 A:KR9501 4.6 41.3 1.0 C31 A:KR9501 4.6 33.3 1.0 HA3 A:GLY32 4.7 55.9 1.0 N A:VAL37 4.7 40.9 1.0 C38 A:KR9501 4.7 41.3 1.0 H312 A:KR9501 4.8 40.1 1.0

Fluorine binding site 2 out of 3 in the A Fungal Map Kinase in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of A Fungal Map Kinase in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:43.0 occ:1.00 F21 A:KR9501 0.0 43.0 1.0 C19 A:KR9501 1.4 41.6 1.0 F20 A:KR9501 2.2 41.8 1.0 F22 A:KR9501 2.2 40.2 1.0 H311 A:KR9501 2.2 40.1 1.0 O18 A:KR9501 2.3 38.5 1.0 H051 A:KR9501 2.4 41.3 1.0 C17 A:KR9501 2.8 37.2 1.0 HG21 A:VAL37 2.9 49.2 1.0 H161 A:KR9501 2.9 44.9 1.0 H371 A:KR9501 3.0 46.1 1.0 C16 A:KR9501 3.1 37.4 1.0 N05 A:KR9501 3.2 34.4 1.0 C31 A:KR9501 3.2 33.3 1.0 O41 A:KR9501 3.3 33.2 1.0 HG23 A:VAL37 3.4 49.2 1.0 CG2 A:VAL37 3.6 40.9 1.0 C04 A:KR9501 3.6 39.9 1.0 C03 A:KR9501 3.8 34.9 1.0 H312 A:KR9501 3.8 40.1 1.0 C23 A:KR9501 3.8 36.4 1.0 C37 A:KR9501 3.9 38.4 1.0 O A:HOH733 3.9 53.1 1.0 HB A:VAL37 4.0 49.3 1.0 N08 A:KR9501 4.1 28.0 1.0 H231 A:KR9501 4.2 43.8 1.0 C15 A:KR9501 4.2 37.5 1.0 C32 A:KR9501 4.2 37.8 1.0 HG22 A:VAL37 4.3 49.2 1.0 CB A:VAL37 4.3 41.0 1.0 C36 A:KR9501 4.4 38.9 1.0 C06 A:KR9501 4.4 35.0 1.0 HG11 A:VAL37 4.5 44.4 1.0 HA3 A:GLY30 4.5 48.8 1.0 H041 A:KR9501 4.6 47.9 1.0 C07 A:KR9501 4.7 30.8 1.0 C24 A:KR9501 4.8 41.7 1.0 HE2 A:LYS52 5.0 47.2 1.0 C38 A:KR9501 5.0 41.3 1.0 C25 A:KR9501 5.0 38.0 1.0

Fluorine binding site 3 out of 3 in the A Fungal Map Kinase in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of A Fungal Map Kinase in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:40.2 occ:1.00 F22 A:KR9501 0.0 40.2 1.0 C19 A:KR9501 1.4 41.6 1.0 F21 A:KR9501 2.2 43.0 1.0 O18 A:KR9501 2.2 38.5 1.0 F20 A:KR9501 2.2 41.8 1.0 C17 A:KR9501 2.7 37.2 1.0 H231 A:KR9501 2.8 43.8 1.0 C23 A:KR9501 3.0 36.4 1.0 HA3 A:GLY30 3.2 48.8 1.0 O A:HOH733 3.4 53.1 1.0 O41 A:KR9501 3.7 33.2 1.0 C16 A:KR9501 3.8 37.4 1.0 H311 A:KR9501 3.9 40.1 1.0 O A:HOH711 4.0 53.2 1.0 H051 A:KR9501 4.1 41.3 1.0 H161 A:KR9501 4.1 44.9 1.0 CA A:GLY30 4.1 41.0 1.0 C24 A:KR9501 4.2 41.7 1.0 O A:HOH654 4.4 58.4 1.0 H A:GLN31 4.4 52.8 1.0 C A:GLY30 4.5 43.2 1.0 H371 A:KR9501 4.6 46.1 1.0 N A:GLN31 4.6 44.0 1.0 C03 A:KR9501 4.6 34.9 1.0 HG21 A:VAL37 4.7 49.2 1.0 C15 A:KR9501 4.7 37.5 1.0 HG23 A:VAL37 4.7 49.2 1.0 HA2 A:GLY30 4.8 48.8 1.0 H241 A:KR9501 4.8 50.2 1.0 C31 A:KR9501 4.8 33.3 1.0 N A:GLY30 4.8 43.9 1.0 O A:HOH602 4.8 51.8 1.0 HB A:VAL37 4.9 49.3 1.0 H312 A:KR9501 4.9 40.1 1.0 N05 A:KR9501 4.9 34.4 1.0 H012 A:KR9501 4.9 51.2 1.0 O A:LEU29 4.9 47.1 1.0 C25 A:KR9501 4.9 38.0 1.0

Z.Kong, X.Zhang, F.Zhou, D.Wang, J.Liu. Structure-Aided Identification of An Inhibitor Targets MPS1 For the Management of Plant Pathogenic Fungi Mbio 2023.
ISSN: ESSN 2150-7511