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Fluorine in PDB 3eqc: X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Ternary Complex with Compound 1, Atp-Gs and MG2P

Enzymatic activity of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Ternary Complex with Compound 1, Atp-Gs 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 Compound 1, Atp-Gs 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 Compound 1, Atp-Gs and MG2P, PDB code: 3eqc 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) 50.00 / 1.80
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 77.220, 77.220, 222.050, 90.00, 90.00, 120.00
R / Rfree (%) 19.9 / 23.5

Other elements in 3eqc:

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

Magnesium (Mg) 1 atom
Iodine (I) 1 atom
Calcium (Ca) 1 atom
Chlorine (Cl) 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 Compound 1, Atp-Gs and MG2P (pdb code 3eqc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 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 Compound 1, Atp-Gs and MG2P, PDB code: 3eqc:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3eqc

Go back to Fluorine Binding Sites List in 3eqc
Fluorine binding site 1 out of 2 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Ternary Complex with Compound 1, Atp-Gs 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 Compound 1, Atp-Gs and MG2P within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:44.3
occ:1.00
 F25 A:3BM1 0.0 44.3 1.0
C13 A:3BM1 1.3 45.1 1.0
C12 A:3BM1 2.4 46.7 1.0
C08 A:3BM1 2.4 39.2 1.0
F26 A:3BM1 2.7 54.2 1.0
N07 A:3BM1 2.8 38.4 1.0
C02 A:3BM1 2.9 27.9 1.0
C01 A:3BM1 3.1 35.0 1.0
O A:PHE209 3.4 37.9 1.0
CG1 A:VAL211 3.4 53.6 1.0
CD2 A:LEU115 3.5 45.0 1.0
C11 A:3BM1 3.6 41.3 1.0
C09 A:3BM1 3.7 41.1 1.0
C03 A:3BM1 4.0 27.7 1.0
CD2 A:LEU215 4.0 66.7 1.0
C10 A:3BM1 4.1 42.2 1.0
N A:VAL211 4.3 47.9 1.0
C06 A:3BM1 4.3 35.9 1.0
CB A:VAL211 4.5 53.8 1.0
N A:SER212 4.6 50.0 1.0
C A:PHE209 4.6 41.4 1.0
CD1 A:ILE141 4.7 40.2 1.0
CD1 A:LEU118 4.7 36.3 1.0
CA A:VAL211 4.9 49.1 1.0
C14 A:3BM1 4.9 45.8 1.0

Fluorine binding site 2 out of 2 in 3eqc

Go back to Fluorine Binding Sites List in 3eqc
Fluorine binding site 2 out of 2 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Ternary Complex with Compound 1, Atp-Gs 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 Compound 1, Atp-Gs and MG2P within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:54.2
occ:1.00
 F26 A:3BM1 0.0 54.2 1.0
C12 A:3BM1 1.3 46.7 1.0
C11 A:3BM1 2.3 41.3 1.0
C13 A:3BM1 2.4 45.1 1.0
F25 A:3BM1 2.7 44.3 1.0
N A:SER212 3.0 50.0 1.0
N A:VAL211 3.2 47.9 1.0
O A:PHE209 3.3 37.9 1.0
O A:SER212 3.5 56.8 1.0
CA A:GLY210 3.6 43.7 1.0
C10 A:3BM1 3.6 42.2 1.0
C08 A:3BM1 3.6 39.2 1.0
C A:GLY210 3.7 49.7 1.0
CA A:SER212 3.7 51.6 1.0
CB A:SER212 3.9 55.0 1.0
CG1 A:VAL211 4.0 53.6 1.0
C A:SER212 4.0 58.2 1.0
C A:VAL211 4.0 52.9 1.0
CA A:VAL211 4.1 49.1 1.0
C09 A:3BM1 4.1 41.1 1.0
CD2 A:LEU215 4.2 66.7 1.0
C A:PHE209 4.2 41.4 1.0
CD1 A:ILE216 4.3 73.6 1.0
CG1 A:ILE216 4.4 70.9 1.0
N A:GLY210 4.4 42.1 1.0
CB A:LEU215 4.4 64.3 1.0
OG A:SER212 4.4 65.0 1.0
CB A:VAL211 4.6 53.8 1.0
CG A:LEU215 4.6 67.4 1.0
O A:GLY210 4.7 47.6 1.0
N07 A:3BM1 4.8 38.4 1.0
CD2 A:LEU115 4.9 45.0 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: Wed Jul 31 18:20:43 2024

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