Iodine in PDB 7xc1: Crystal Structure of ERK2 with An Allosteric Inhibitor 3

All present enzymatic activity of Crystal Structure of ERK2 with An Allosteric Inhibitor 3:
2.7.11.24;

The structure of Crystal Structure of ERK2 with An Allosteric Inhibitor 3, PDB code: 7xc1 was solved by M.Yoshida, T.Kinoshita, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.33 / 2.09
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	82.653, 82.653, 275.074, 90, 90, 90
R / Rfree (%)	23 / 27.1

The structure of Crystal Structure of ERK2 with An Allosteric Inhibitor 3 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Iodine atom in the Crystal Structure of ERK2 with An Allosteric Inhibitor 3 (pdb code 7xc1). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of ERK2 with An Allosteric Inhibitor 3, PDB code: 7xc1:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of ERK2 with An Allosteric Inhibitor 3


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of ERK2 with An Allosteric Inhibitor 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:125.2 occ:1.00 IAE A:5ID401 0.0 125.2 1.0 C7 A:5ID401 2.1 85.4 1.0 OE1 A:GLN105 3.0 63.2 1.0 C8 A:5ID401 3.1 87.8 1.0 C5 A:5ID401 3.2 83.2 1.0 H8 A:5ID401 3.2 105.4 1.0 H6N2 A:5ID401 3.3 77.4 1.0 N6 A:5ID401 3.5 64.5 1.0 C6 A:5ID401 3.8 72.4 1.0 H6N1 A:5ID401 3.9 77.4 1.0 CD A:GLN105 3.9 60.5 1.0 CD1 A:LEU156 4.1 50.6 1.0 CD A:LYS54 4.2 73.3 1.0 O A:HOH583 4.2 67.1 1.0 N9 A:5ID401 4.2 88.5 1.0 O A:HOH501 4.3 52.1 1.0 C4 A:5ID401 4.3 83.7 1.0 NE2 A:GLN105 4.5 54.4 1.0 NZ A:LYS54 4.7 72.6 1.0 CB A:GLN105 4.8 55.2 1.0 CG A:GLN105 4.9 57.9 1.0 CG1 A:ILE84 5.0 50.4 1.0 CE A:LYS54 5.0 74.6 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of ERK2 with An Allosteric Inhibitor 3


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of ERK2 with An Allosteric Inhibitor 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:I402 b:113.4 occ:1.00 IAE B:5ID402 0.0 113.4 1.0 C7 B:5ID402 2.1 90.0 1.0 OE1 B:GLN105 3.0 69.1 1.0 C8 B:5ID402 3.1 90.0 1.0 H6N2 B:5ID402 3.2 78.6 1.0 C5 B:5ID402 3.2 80.6 1.0 H8 B:5ID402 3.3 108.1 1.0 N6 B:5ID402 3.6 65.5 1.0 C6 B:5ID402 3.9 75.2 1.0 CD B:GLN105 3.9 57.8 1.0 O B:HOH543 4.2 61.0 1.0 H6N1 B:5ID402 4.2 78.6 1.0 N9 B:5ID402 4.2 89.7 1.0 CD1 B:LEU156 4.3 56.1 1.0 CE B:LYS54 4.3 75.1 1.0 C4 B:5ID402 4.3 84.2 1.0 NE2 B:GLN105 4.6 59.7 1.0 CG B:GLN105 4.9 57.0 1.0 CB B:GLN105 4.9 61.3 1.0

M.Yoshida, T.Kinoshita. Structural Basis For ERK2 Allosteric Inhibitors. To Be Published.