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Iodine in PDB 3pp1: Crystal Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (Mek 1) in Complex with Ligand and Mgatp

Enzymatic activity of Crystal Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (Mek 1) in Complex with Ligand and Mgatp

All present enzymatic activity of Crystal Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (Mek 1) in Complex with Ligand and Mgatp:
2.7.12.2;

Protein crystallography data

The structure of Crystal Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (Mek 1) in Complex with Ligand and Mgatp, PDB code: 3pp1 was solved by D.R.Dougan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.70
Space group P 62
Cell size a, b, c (Å), α, β, γ (°) 82.086, 82.086, 129.254, 90.00, 90.00, 120.00
R / Rfree (%) 18.2 / 21.9

Other elements in 3pp1:

The structure of Crystal Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (Mek 1) in Complex with Ligand and Mgatp also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Magnesium (Mg) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (Mek 1) in Complex with Ligand and Mgatp (pdb code 3pp1). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (Mek 1) in Complex with Ligand and Mgatp, PDB code: 3pp1:

Iodine binding site 1 out of 1 in 3pp1

Go back to Iodine Binding Sites List in 3pp1
Iodine binding site 1 out of 1 in the Crystal Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (Mek 1) in Complex with Ligand and Mgatp


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 the Human Mitogen-Activated Protein Kinase Kinase 1 (Mek 1) in Complex with Ligand and Mgatp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I500

b:52.7
occ:1.00
 I22 A:IZG500 0.0 52.7 1.0
C21 A:IZG500 2.1 46.5 1.0
C20 A:IZG500 3.1 45.6 1.0
C23 A:IZG500 3.1 43.9 1.0
O A:VAL127 3.3 39.2 1.0
CB A:VAL127 4.0 38.1 1.0
C A:VAL127 4.1 39.6 1.0
CZ A:PHE209 4.1 35.7 1.0
CE2 A:PHE209 4.1 37.1 1.0
CG1 A:VAL127 4.4 34.7 1.0
C19 A:IZG500 4.4 42.4 1.0
CB A:CYS207 4.4 45.6 1.0
C24 A:IZG500 4.4 41.8 1.0
CE A:MET143 4.4 51.2 1.0
O A:GLY128 4.5 38.4 1.0
CG A:MET143 4.5 47.9 1.0
CA A:VAL127 4.5 39.1 1.0
CD2 A:LEU118 4.5 45.1 1.0
CA A:CYS207 4.7 43.0 1.0
CG2 A:ILE126 4.7 31.0 1.0
N A:VAL127 4.7 39.4 1.0
CB A:PHE129 4.8 39.1 1.0
C A:GLY128 4.8 38.2 1.0
O A:LEU206 4.9 36.9 1.0
C18 A:IZG500 5.0 41.2 1.0
O A:HOH654 5.0 35.4 1.0

Reference:

Q.Dong, D.R.Dougan, X.Gong, P.Halkowycz, B.Jin, T.Kanouni, S.M.O'connell, N.Scorah, L.Shi, M.B.Wallace, F.Zhou. Discovery of Tak-733, A Potent and Selective Mek Allosteric Site Inhibitor For the Treatment of Cancer. Bioorg.Med.Chem.Lett. V. 21 1315 2011.
ISSN: ISSN 0960-894X
PubMed: 21310613
DOI: 10.1016/J.BMCL.2011.01.071
Page generated: Sun Aug 11 16:08:24 2024

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