Chlorine in PDB 4r3c: Crystal Structure of P38 Alpha Map Kinase in Complex with A Novel Isoform Selective Drug Candidate

All present enzymatic activity of Crystal Structure of P38 Alpha Map Kinase in Complex with A Novel Isoform Selective Drug Candidate:
2.7.11.24;

The structure of Crystal Structure of P38 Alpha Map Kinase in Complex with A Novel Isoform Selective Drug Candidate, PDB code: 4r3c was solved by V.L.Grum-Tokars, G.Minasov, S.M.Roy, W.F.Anderson, D.M.Watterson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.93 / 2.06
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.850, 74.512, 77.808, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 21.7

The structure of Crystal Structure of P38 Alpha Map Kinase in Complex with A Novel Isoform Selective Drug Candidate also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of P38 Alpha Map Kinase in Complex with A Novel Isoform Selective Drug Candidate (pdb code 4r3c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of P38 Alpha Map Kinase in Complex with A Novel Isoform Selective Drug Candidate, PDB code: 4r3c:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of P38 Alpha Map Kinase in Complex with A Novel Isoform Selective Drug Candidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of P38 Alpha Map Kinase in Complex with A Novel Isoform Selective Drug Candidate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:65.2 occ:0.50 CL A:CL404 0.0 65.2 0.5 CL A:CL404 2.0 59.5 0.5 N A:GLY33 3.6 91.6 1.0 C A:GLY31 3.6 74.3 1.0 N A:SER32 3.7 82.6 1.0 C A:SER32 3.8 88.7 1.0 O A:GLY31 3.9 69.7 1.0 CA A:SER32 4.0 85.9 1.0 CA A:GLY33 4.1 94.9 1.0 CA A:GLY31 4.1 70.7 1.0 O A:SER32 4.3 92.4 1.0 CG2 A:VAL38 4.5 37.3 1.0 N18 A:3GF402 4.6 52.7 1.0 C14 A:3GF402 4.7 45.3 1.0 O A:GLY36 4.8 70.5 1.0 C25 A:3GF402 4.8 47.9 1.0 N13 A:3GF402 4.8 37.9 1.0 C24 A:3GF402 5.0 50.4 1.0 N A:GLY31 5.0 63.4 1.0 C28 A:3GF402 5.0 55.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of P38 Alpha Map Kinase in Complex with A Novel Isoform Selective Drug Candidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of P38 Alpha Map Kinase in Complex with A Novel Isoform Selective Drug Candidate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:59.5 occ:0.50 CL A:CL404 0.0 59.5 0.5 CL A:CL404 2.0 65.2 0.5 N A:GLY33 3.6 91.6 1.0 CG2 A:VAL38 3.7 37.3 1.0 O A:GLY36 3.8 70.5 1.0 CA A:GLY33 3.8 94.9 1.0 N13 A:3GF402 3.8 37.9 1.0 N12 A:3GF402 4.2 40.5 1.0 C14 A:3GF402 4.2 45.3 1.0 C A:SER32 4.4 88.7 1.0 N18 A:3GF402 4.6 52.7 1.0 C24 A:3GF402 4.7 50.4 1.0 O A:GLY31 4.7 69.7 1.0 CB A:VAL38 4.8 38.3 1.0 CA A:SER32 4.8 85.9 1.0 C A:GLY36 4.8 61.3 1.0 CE A:LYS53 4.9 55.6 1.0 C A:GLY31 4.9 74.3 1.0 C11 A:3GF402 4.9 37.7 1.0 N A:SER32 4.9 82.6 1.0 C25 A:3GF402 5.0 47.9 1.0 C15 A:3GF402 5.0 40.4 1.0

S.M.Roy, V.L.Grum-Tokars, J.P.Schavocky, F.Saeed, A.Staniszewski, A.F.Teich, O.Arancio, A.D.Bachstetter, S.J.Webster, L.J.Van Eldik, G.Minasov, W.F.Anderson, J.C.Pelletier, D.M.Watterson. Targeting Human Central Nervous System Protein Kinases: An Isoform Selective P38 Alpha Mapk Inhibitor That Attenuates Disease Progression in Alzheimer'S Disease Mouse Models. Acs Chem Neurosci 2015.
PubMed: 25676389
DOI: 10.1021/ACSCHEMNEURO.5B00002