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Iodine in PDB 3e8n: X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) Complexed with A Potent Inhibitor RDEA119 and Mgatp

Enzymatic activity of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) Complexed with A Potent Inhibitor RDEA119 and Mgatp

All present enzymatic activity of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) Complexed with A Potent Inhibitor RDEA119 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) Complexed with A Potent Inhibitor RDEA119 and Mgatp, PDB code: 3e8n was solved by S.Yan, Z.M.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 6.00 / 2.50
Space group P 62
Cell size a, b, c (Å), α, β, γ (°) 82.261, 82.261, 129.778, 90.00, 90.00, 120.00
R / Rfree (%) 21.9 / 25.2

Other elements in 3e8n:

The structure of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) Complexed with A Potent Inhibitor RDEA119 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) Complexed with A Potent Inhibitor RDEA119 and Mgatp (pdb code 3e8n). 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) Complexed with A Potent Inhibitor RDEA119 and Mgatp, PDB code: 3e8n:

Iodine binding site 1 out of 1 in 3e8n

Go back to Iodine Binding Sites List in 3e8n
Iodine binding site 1 out of 1 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) Complexed with A Potent Inhibitor RDEA119 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) Complexed with A Potent Inhibitor RDEA119 and Mgatp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1001

b:55.6
occ:1.00
 I14 A:VRA1001 0.0 55.6 1.0
C5 A:VRA1001 2.2 43.1 1.0
C6 A:VRA1001 3.1 43.2 1.0
C4 A:VRA1001 3.1 42.1 1.0
O A:VAL127 3.3 34.8 1.0
CB A:VAL127 3.9 37.0 1.0
CG1 A:VAL127 3.9 33.7 1.0
C A:VAL127 4.1 36.5 1.0
CE2 A:PHE209 4.3 36.0 1.0
CZ A:PHE209 4.4 34.6 1.0
C3 A:VRA1001 4.4 40.4 1.0
O A:GLY128 4.4 38.2 1.0
CA A:VAL127 4.5 36.3 1.0
C1 A:VRA1001 4.5 42.3 1.0
CB A:PHE129 4.7 41.1 1.0
CB A:CYS207 4.7 32.6 1.0
CG2 A:ILE126 4.8 30.7 1.0
CA A:CYS207 4.8 31.3 1.0
SD A:MET143 4.8 43.7 1.0
CG A:LEU118 4.8 49.2 1.0
N A:VAL127 4.8 38.5 1.0
C A:GLY128 4.8 37.3 1.0
CB A:MET143 4.8 40.3 1.0

Reference:

C.Iverson, G.Larson, C.Lai, L.T.Yeh, C.Dadson, P.Weingarten, T.Appleby, T.Vo, A.Maderna, J.M.Vernier, R.Hamatake, J.N.Miner, B.Quart. RDEA119/Bay 869766: A Potent, Selective, Allosteric Inhibitor of MEK1/2 For the Treatment of Cancer. Cancer Res. V. 69 6839 2009.
ISSN: ISSN 0008-5472
PubMed: 19706763
DOI: 10.1158/0008-5472.CAN-09-0679
Page generated: Sun Aug 11 15:04:32 2024

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