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Fluorine 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:

Magnesium (Mg) 1 atom
Iodine (I) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where 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:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3e8n

Go back to Fluorine Binding Sites List in 3e8n
Fluorine binding site 1 out of 3 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 Fluorine with other atoms in the F 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:F1001

b:43.8
occ:1.00
 F15 A:VRA1001 0.0 43.8 1.0
C1 A:VRA1001 1.4 42.3 1.0
C6 A:VRA1001 2.4 43.2 1.0
C2 A:VRA1001 2.5 41.9 1.0
N7 A:VRA1001 2.8 39.4 1.0
OD2 A:ASP208 3.0 31.2 1.0
CD A:LYS97 3.4 35.2 1.0
NZ A:LYS97 3.5 32.1 1.0
O21 A:VRA1001 3.6 37.3 1.0
CE A:LYS97 3.6 34.3 1.0
CG2 A:ILE141 3.7 39.8 1.0
C5 A:VRA1001 3.8 43.1 1.0
CE A:MET143 3.8 46.1 1.0
C3 A:VRA1001 3.8 40.4 1.0
CD1 A:ILE141 3.9 41.9 1.0
CB A:ILE141 4.1 42.9 1.0
O A:HOH1014 4.2 41.1 1.0
CG A:ASP208 4.2 31.5 1.0
C8 A:VRA1001 4.2 40.5 1.0
C4 A:VRA1001 4.3 42.1 1.0
SD A:MET143 4.5 43.7 1.0
CG A:LYS97 4.5 36.5 1.0
CG1 A:ILE141 4.5 41.6 1.0
CB A:LYS97 4.5 35.0 1.0
CA A:ASP208 4.8 31.1 1.0
N A:ASP208 4.8 31.2 1.0
S19 A:VRA1001 4.8 37.8 1.0
OD1 A:ASP208 5.0 32.7 1.0
F16 A:VRA1001 5.0 41.0 1.0

Fluorine binding site 2 out of 3 in 3e8n

Go back to Fluorine Binding Sites List in 3e8n
Fluorine binding site 2 out of 3 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 Fluorine with other atoms in the F binding site number 2 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:F1001

b:41.0
occ:1.00
 F16 A:VRA1001 0.0 41.0 1.0
C13 A:VRA1001 1.4 41.7 1.0
C12 A:VRA1001 2.4 42.6 1.0
C8 A:VRA1001 2.5 40.5 1.0
F17 A:VRA1001 2.7 46.6 1.0
N7 A:VRA1001 3.0 39.4 1.0
C3 A:VRA1001 3.1 40.4 1.0
C2 A:VRA1001 3.1 41.9 1.0
CG1 A:VAL211 3.2 44.9 1.0
CD2 A:LEU115 3.3 44.0 1.0
C11 A:VRA1001 3.7 42.5 1.0
C9 A:VRA1001 3.8 39.3 1.0
CD1 A:ILE141 3.9 41.9 1.0
O A:PHE209 4.0 35.0 1.0
C4 A:VRA1001 4.1 42.1 1.0
CD1 A:LEU215 4.2 49.5 1.0
C1 A:VRA1001 4.3 42.3 1.0
C10 A:VRA1001 4.3 41.4 1.0
CD2 A:LEU118 4.3 48.3 1.0
CB A:VAL211 4.6 46.0 1.0
N A:VAL211 4.7 45.5 1.0
CG A:LEU115 4.7 44.5 1.0
F15 A:VRA1001 5.0 43.8 1.0

Fluorine binding site 3 out of 3 in 3e8n

Go back to Fluorine Binding Sites List in 3e8n
Fluorine binding site 3 out of 3 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 Fluorine with other atoms in the F binding site number 3 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:F1001

b:46.6
occ:1.00
 F17 A:VRA1001 0.0 46.6 1.0
C12 A:VRA1001 1.4 42.6 1.0
C13 A:VRA1001 2.4 41.7 1.0
C11 A:VRA1001 2.4 42.5 1.0
F16 A:VRA1001 2.7 41.0 1.0
N A:SER212 2.8 49.5 1.0
CG1 A:VAL211 3.2 44.9 1.0
N A:VAL211 3.2 45.5 1.0
CB A:SER212 3.3 53.5 1.0
CA A:SER212 3.5 51.9 1.0
O A:SER212 3.7 51.1 1.0
C8 A:VRA1001 3.7 40.5 1.0
C10 A:VRA1001 3.8 41.4 1.0
CD1 A:LEU215 3.8 49.5 1.0
C A:VAL211 3.8 48.5 1.0
CD2 A:LEU115 3.9 44.0 1.0
CA A:VAL211 3.9 47.1 1.0
CB A:LEU215 3.9 52.6 1.0
O A:PHE209 4.0 35.0 1.0
C A:SER212 4.1 52.1 1.0
C A:GLY210 4.1 45.4 1.0
CB A:VAL211 4.2 46.0 1.0
CA A:GLY210 4.2 42.2 1.0
C9 A:VRA1001 4.3 39.3 1.0
OG A:SER212 4.3 55.6 1.0
CG A:LEU215 4.5 51.3 1.0
C A:PHE209 4.9 36.0 1.0
O A:VAL211 4.9 49.0 1.0
O30 A:VRA1001 5.0 41.9 1.0
N7 A:VRA1001 5.0 39.4 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: Wed Jul 31 18:14:36 2024

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