Fluorine in PDB 4g31: Crystal Structure of GSK6414 Bound to Perk (R587-R1092, Delete A660- T867) at 2.28 A Resolution

All present enzymatic activity of Crystal Structure of GSK6414 Bound to Perk (R587-R1092, Delete A660- T867) at 2.28 A Resolution:
2.7.11.1;

The structure of Crystal Structure of GSK6414 Bound to Perk (R587-R1092, Delete A660- T867) at 2.28 A Resolution, PDB code: 4g31 was solved by R.T.Gampe, J.M.Axten, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.65 / 2.28
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	101.119, 101.119, 158.831, 90.00, 90.00, 120.00
R / Rfree (%)	20.4 / 24.2

The binding sites of Fluorine atom in the Crystal Structure of GSK6414 Bound to Perk (R587-R1092, Delete A660- T867) at 2.28 A Resolution (pdb code 4g31). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of GSK6414 Bound to Perk (R587-R1092, Delete A660- T867) at 2.28 A Resolution, PDB code: 4g31:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of GSK6414 Bound to Perk (R587-R1092, Delete A660- T867) at 2.28 A Resolution


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 GSK6414 Bound to Perk (R587-R1092, Delete A660- T867) at 2.28 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:44.6 occ:1.00 F A:0WH1102 0.0 44.6 1.0 C20 A:0WH1102 1.3 45.3 1.0 F01 A:0WH1102 2.2 41.6 1.0 F02 A:0WH1102 2.2 40.5 1.0 C18 A:0WH1102 2.3 40.2 1.0 C19 A:0WH1102 3.1 35.8 1.0 CG2 A:ILE885 3.2 45.0 1.0 C17 A:0WH1102 3.3 37.6 1.0 CE1 A:TYR653 3.4 37.0 1.0 CD1 A:TYR653 3.4 40.9 1.0 CD1 A:ILE885 3.6 58.5 1.0 CG1 A:ILE885 4.0 54.3 1.0 CB A:ILE885 4.2 44.9 1.0 C14 A:0WH1102 4.3 34.3 1.0 CZ A:TYR653 4.5 45.0 1.0 CG A:TYR653 4.5 39.2 1.0 C16 A:0WH1102 4.5 36.6 1.0 SD A:MET887 4.6 38.5 1.0 CB A:ALA656 4.6 46.4 1.0 CG1 A:VAL639 4.8 45.4 1.0 C15 A:0WH1102 4.9 34.0 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of GSK6414 Bound to Perk (R587-R1092, Delete A660- T867) at 2.28 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of GSK6414 Bound to Perk (R587-R1092, Delete A660- T867) at 2.28 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:41.6 occ:1.00 F01 A:0WH1102 0.0 41.6 1.0 C20 A:0WH1102 1.4 45.3 1.0 F A:0WH1102 2.2 44.6 1.0 F02 A:0WH1102 2.2 40.5 1.0 C18 A:0WH1102 2.4 40.2 1.0 C19 A:0WH1102 2.8 35.8 1.0 CB A:LEU642 3.5 42.0 1.0 C17 A:0WH1102 3.6 37.6 1.0 CA A:VAL639 3.8 43.6 1.0 CD1 A:LEU642 3.8 40.3 1.0 O A:VAL639 4.0 44.5 1.0 CD1 A:ILE885 4.1 58.5 1.0 C14 A:0WH1102 4.1 34.3 1.0 CG2 A:VAL639 4.2 44.2 1.0 CG1 A:VAL639 4.2 45.4 1.0 CG A:LEU642 4.2 47.2 1.0 CB A:VAL639 4.2 44.9 1.0 CD1 A:LEU957 4.3 58.9 1.0 C A:VAL639 4.4 45.0 1.0 CD2 A:LEU957 4.4 62.3 1.0 N A:ALA643 4.5 37.9 1.0 O A:GLU638 4.6 47.4 1.0 CA A:LEU642 4.7 39.1 1.0 N A:VAL639 4.7 44.8 1.0 C16 A:0WH1102 4.7 36.6 1.0 CG A:LEU957 4.7 61.0 1.0 C A:LEU642 4.8 38.7 1.0 CG2 A:ILE885 4.9 45.0 1.0 C15 A:0WH1102 5.0 34.0 1.0 CG1 A:ILE885 5.0 54.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of GSK6414 Bound to Perk (R587-R1092, Delete A660- T867) at 2.28 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of GSK6414 Bound to Perk (R587-R1092, Delete A660- T867) at 2.28 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:40.5 occ:1.00 F02 A:0WH1102 0.0 40.5 1.0 C20 A:0WH1102 1.4 45.3 1.0 F A:0WH1102 2.2 44.6 1.0 F01 A:0WH1102 2.2 41.6 1.0 C18 A:0WH1102 2.4 40.2 1.0 C17 A:0WH1102 2.8 37.6 1.0 N A:ALA643 3.2 37.9 1.0 CB A:ALA643 3.2 45.9 1.0 CA A:ALA643 3.3 43.8 1.0 O A:VAL639 3.4 44.5 1.0 CE1 A:TYR653 3.6 37.0 1.0 C19 A:0WH1102 3.7 35.8 1.0 CD1 A:TYR653 3.7 40.9 1.0 C A:LEU642 3.9 38.7 1.0 CB A:LEU642 4.0 42.0 1.0 CZ A:TYR653 4.0 45.0 1.0 CG1 A:VAL639 4.1 45.4 1.0 C16 A:0WH1102 4.2 36.6 1.0 C A:VAL639 4.3 45.0 1.0 CG A:TYR653 4.3 39.2 1.0 CA A:VAL639 4.4 43.6 1.0 CA A:LEU642 4.5 39.1 1.0 O A:LEU642 4.5 38.5 1.0 CE2 A:TYR653 4.6 42.0 1.0 OH A:TYR653 4.6 44.9 1.0 CD2 A:TYR653 4.7 40.3 1.0 C14 A:0WH1102 4.8 34.3 1.0 CB A:VAL639 4.8 44.9 1.0 C A:ALA643 4.8 41.4 1.0

J.M.Axten, J.R.Medina, Y.Feng, A.Shu, S.P.Romeril, S.W.Grant, W.H.Li, D.A.Heerding, E.Minthorn, T.Mencken, C.Atkins, Q.Liu, S.Rabindran, R.Kumar, X.Hong, A.Goetz, T.Stanley, J.D.Taylor, S.D.Sigethy, G.H.Tomberlin, A.M.Hassell, K.M.Kahler, L.M.Shewchuk, R.T.Gampe. Discovery of 7-Methyl-5-(1-{[3-(Trifluoromethyl)Phenyl]Acetyl}-2, 3-Dihydro-1H-Indol-5-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine (GSK2606414), A Potent and Selective First-in-Class Inhibitor of Protein Kinase R (Pkr)-Like Endoplasmic Reticulum Kinase (Perk). J.Med.Chem. V. 55 7193 2012.
ISSN: ISSN 0022-2623
PubMed: 22827572
DOI: 10.1021/JM300713S