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Iodine in PDB 3dy7: X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp

Enzymatic activity of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp

All present enzymatic activity of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp:
2.7.12.2;

Protein crystallography data

The structure of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp, PDB code: 3dy7 was solved by J.F.Ohren, A.Pavlovsky, E.Zhang, 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 (°) 81.754, 81.754, 128.893, 90.00, 90.00, 120.00
R / Rfree (%) 24.7 / 26.9

Other elements in 3dy7:

The structure of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Magnesium (Mg) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp (pdb code 3dy7). 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 X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp, PDB code: 3dy7:

Iodine binding site 1 out of 1 in 3dy7

Go back to Iodine Binding Sites List in 3dy7
Iodine binding site 1 out of 1 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A 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 X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I9002

b:65.7
occ:1.00
 I1 A:1CX9002 0.0 65.7 1.0
C6 A:1CX9002 2.0 66.9 1.0
C1 A:1CX9002 2.9 66.1 1.0
C5 A:1CX9002 3.1 65.7 1.0
O A:VAL127 3.4 57.9 1.0
CE1 A:PHE209 4.1 50.9 1.0
CB A:VAL127 4.1 58.4 1.0
C A:VAL127 4.2 58.4 1.0
CZ A:PHE209 4.2 49.7 1.0
C2 A:1CX9002 4.2 66.5 1.0
C4 A:1CX9002 4.4 64.7 1.0
CB A:CYS207 4.4 57.3 1.0
O A:GLY128 4.4 58.0 1.0
CG1 A:VAL127 4.4 57.1 1.0
CA A:CYS207 4.6 57.6 1.0
CA A:VAL127 4.6 58.3 1.0
CD2 A:LEU118 4.7 66.3 1.0
CG2 A:ILE126 4.7 59.4 1.0
CB A:PHE129 4.8 59.3 1.0
C A:GLY128 4.8 58.3 1.0
C3 A:1CX9002 4.8 64.5 1.0
SD A:MET143 4.9 64.6 1.0
N A:VAL127 4.9 59.1 1.0
N A:ASP208 4.9 57.3 1.0
O A:LEU206 4.9 58.8 1.0
CB A:MET143 5.0 64.0 1.0

Reference:

H.Tecle, J.Shao, Y.Li, M.Kothe, S.Kazmirski, J.Penzotti, Y.H.Ding, J.Ohren, D.Moshinsky, R.Coli, N.Jhawar, E.Bora, S.Jacques-O'hagan, J.Wu. Beyond the Mek-Pocket: Can Current Mek Kinase Inhibitors Be Utilized to Synthesize Novel Type III Nckis? Does the Mek-Pocket Exist in Kinases Other Than Mek? Bioorg.Med.Chem.Lett. V. 19 226 2009.
ISSN: ISSN 0960-894X
PubMed: 19019675
DOI: 10.1016/J.BMCL.2008.10.108
Page generated: Sun Aug 11 15:01:47 2024

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