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Fluorine in PDB 3eqg: X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Ternary Complex with Pd, Adp and MG2P

Enzymatic activity of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Ternary Complex with Pd, Adp and MG2P

All present enzymatic activity of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Ternary Complex with Pd, Adp and MG2P:
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 Ternary Complex with Pd, Adp and MG2P, PDB code: 3eqg was solved by T.O.Fischmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 16.54 / 2.50
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 76.000, 76.000, 222.320, 90.00, 90.00, 120.00
R / Rfree (%) 20.7 / 27.3

Other elements in 3eqg:

The structure of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Ternary Complex with Pd, Adp and MG2P also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Iodine (I) 1 atom
Calcium (Ca) 1 atom
Sodium (Na) 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) in A Ternary Complex with Pd, Adp and MG2P (pdb code 3eqg). 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) in A Ternary Complex with Pd, Adp and MG2P, PDB code: 3eqg:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3eqg

Go back to Fluorine Binding Sites List in 3eqg
Fluorine binding site 1 out of 3 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Ternary Complex with Pd, Adp and MG2P


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) in A Ternary Complex with Pd, Adp and MG2P within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:44.4
occ:1.00
F24 A:4BM1 0.0 44.4 1.0
C06 A:4BM1 1.3 46.6 1.0
C05 A:4BM1 2.3 48.0 1.0
C01 A:4BM1 2.3 45.8 1.0
N07 A:4BM1 2.8 45.5 1.0
CD1 A:ILE141 3.4 63.3 1.0
CG2 A:ILE141 3.4 55.1 1.0
OD1 A:ASP208 3.5 60.3 1.0
C02 A:4BM1 3.6 46.2 1.0
C04 A:4BM1 3.6 47.3 1.0
CD A:LYS97 3.8 57.1 1.0
CB A:ILE141 3.9 56.9 1.0
O16 A:4BM1 4.0 52.8 1.0
SD A:MET143 4.0 64.6 1.0
C03 A:4BM1 4.1 43.1 1.0
NZ A:LYS97 4.1 37.1 1.0
CG1 A:ILE141 4.2 57.4 1.0
C08 A:4BM1 4.3 48.5 1.0
CE A:LYS97 4.3 48.5 1.0
CE A:MET143 4.6 61.1 1.0
CG A:ASP208 4.7 59.2 1.0
CB A:LYS97 4.7 52.6 1.0
CG A:LYS97 4.8 54.7 1.0
C14 A:4BM1 4.9 57.5 1.0
N A:ASP208 5.0 50.1 1.0
F25 A:4BM1 5.0 53.8 1.0

Fluorine binding site 2 out of 3 in 3eqg

Go back to Fluorine Binding Sites List in 3eqg
Fluorine binding site 2 out of 3 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Ternary Complex with Pd, Adp and MG2P


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) in A Ternary Complex with Pd, Adp and MG2P within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:53.8
occ:1.00
F25 A:4BM1 0.0 53.8 1.0
C13 A:4BM1 1.3 51.4 1.0
C08 A:4BM1 2.3 48.5 1.0
C12 A:4BM1 2.3 58.1 1.0
F26 A:4BM1 2.7 64.2 1.0
N07 A:4BM1 2.8 45.5 1.0
C02 A:4BM1 2.9 46.2 1.0
C01 A:4BM1 3.0 45.8 1.0
CG1 A:VAL211 3.5 59.8 1.0
O A:PHE209 3.5 48.3 1.0
C09 A:4BM1 3.5 52.9 1.0
C11 A:4BM1 3.6 52.9 1.0
CD2 A:LEU115 3.9 65.1 1.0
CD2 A:LEU215 4.0 74.0 1.0
C10 A:4BM1 4.0 52.8 1.0
C03 A:4BM1 4.0 43.1 1.0
C06 A:4BM1 4.2 46.6 1.0
N A:VAL211 4.4 54.9 1.0
CB A:VAL211 4.6 59.7 1.0
N A:SER212 4.6 55.5 1.0
C A:PHE209 4.7 52.5 1.0
C14 A:4BM1 4.7 57.5 1.0
CD1 A:LEU118 4.8 53.3 1.0
O16 A:4BM1 4.9 52.8 1.0
CG A:LEU215 4.9 72.4 1.0
C04 A:4BM1 4.9 47.3 1.0
C05 A:4BM1 4.9 48.0 1.0
CD1 A:ILE141 5.0 63.3 1.0
CA A:VAL211 5.0 55.0 1.0
F24 A:4BM1 5.0 44.4 1.0

Fluorine binding site 3 out of 3 in 3eqg

Go back to Fluorine Binding Sites List in 3eqg
Fluorine binding site 3 out of 3 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Ternary Complex with Pd, Adp and MG2P


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) in A Ternary Complex with Pd, Adp and MG2P within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:64.2
occ:1.00
F26 A:4BM1 0.0 64.2 1.0
C12 A:4BM1 1.4 58.1 1.0
C11 A:4BM1 2.4 52.9 1.0
C13 A:4BM1 2.4 51.4 1.0
F25 A:4BM1 2.7 53.8 1.0
N A:VAL211 3.0 54.9 1.0
N A:SER212 3.0 55.5 1.0
O A:PHE209 3.3 48.3 1.0
CA A:GLY210 3.4 54.7 1.0
C A:GLY210 3.4 59.2 1.0
O A:SER212 3.4 57.7 1.0
C10 A:4BM1 3.6 52.8 1.0
C08 A:4BM1 3.7 48.5 1.0
CD1 A:ILE216 3.8 78.9 1.0
CA A:SER212 3.8 55.0 1.0
CG1 A:VAL211 3.8 59.8 1.0
CA A:VAL211 3.9 55.0 1.0
C A:VAL211 3.9 58.9 1.0
C A:SER212 3.9 59.5 1.0
CB A:SER212 4.0 57.4 1.0
C A:PHE209 4.1 52.5 1.0
C09 A:4BM1 4.2 52.9 1.0
N A:GLY210 4.2 54.5 1.0
CG1 A:ILE216 4.3 75.5 1.0
O A:GLY210 4.3 60.6 1.0
CB A:VAL211 4.4 59.7 1.0
CB A:LEU215 4.5 69.1 1.0
CD2 A:LEU215 4.5 74.0 1.0
CG A:LEU215 4.6 72.4 1.0
OG A:SER212 4.7 67.8 1.0
N07 A:4BM1 4.9 45.5 1.0

Reference:

T.O.Fischmann, C.K.Smith, T.W.Mayhood, J.E.Myers, P.Reichert, A.Mannarino, D.Carr, H.Zhu, J.Wong, R.S.Yang, H.V.Le, V.S.Madison. Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors. Biochemistry V. 48 2661 2009.
ISSN: ISSN 0006-2960
PubMed: 19161339
DOI: 10.1021/BI801898E
Page generated: Mon Jul 14 16:08:03 2025

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