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Fluorine in PDB 1s9j: 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:
2.7.1.37;

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: 1s9j was solved by J.F.Ohren, H.Chen, A.Pavlovsky, C.Whitehead, C.Yan, P.Mcconnell, A.Delaney, D.T.Dudley, J.Sebolt-Leopold, C.A.Hasemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.70 / 2.40
Space group P 62
Cell size a, b, c (Å), α, β, γ (°) 81.591, 81.591, 129.213, 90.00, 90.00, 120.00
R / Rfree (%) 24.5 / 26.9

Other elements in 1s9j:

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:

Magnesium (Mg) 1 atom
Bromine (Br) 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) in A Complex with Ligand and Mgatp (pdb code 1s9j). 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 Complex with Ligand and Mgatp, PDB code: 1s9j:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 1s9j

Go back to Fluorine Binding Sites List in 1s9j
Fluorine binding site 1 out of 3 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 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 Complex with Ligand and Mgatp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:0.2
occ:1.00
F1 A:BBM1001 0.0 0.2 1.0
C11 A:BBM1001 1.4 78.3 1.0
C10 A:BBM1001 2.4 72.4 1.0
C12 A:BBM1001 2.5 68.4 1.0
F2 A:BBM1001 3.0 81.7 1.0
BR A:BBM1001 3.1 74.0 1.0
O A:PHE209 3.3 8.7 1.0
N A:VAL211 3.4 12.2 1.0
N A:SER212 3.5 14.9 1.0
CA A:GLY210 3.7 10.4 1.0
C9 A:BBM1001 3.7 64.5 1.0
C13 A:BBM1001 3.8 59.3 1.0
O A:SER212 3.9 16.3 1.0
CD1 A:LEU215 4.0 23.5 1.0
C A:GLY210 4.0 11.4 1.0
CG2 A:VAL211 4.0 13.0 1.0
CB A:LEU215 4.1 23.7 1.0
CB A:SER212 4.2 15.8 1.0
C A:PHE209 4.2 8.5 1.0
CA A:SER212 4.3 15.8 1.0
C8 A:BBM1001 4.3 57.8 1.0
CA A:VAL211 4.4 13.1 1.0
N A:GLY210 4.4 9.5 1.0
C A:VAL211 4.5 13.9 1.0
C A:SER212 4.5 16.6 1.0
CG A:LEU215 4.7 23.4 1.0
CG1 A:ILE216 4.8 26.4 1.0
CB A:VAL211 4.9 13.0 1.0
CD2 A:LEU115 4.9 21.0 1.0
N A:BBM1001 5.0 54.5 1.0

Fluorine binding site 2 out of 3 in 1s9j

Go back to Fluorine Binding Sites List in 1s9j
Fluorine binding site 2 out of 3 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 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 Complex with Ligand and Mgatp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:81.7
occ:1.00
F2 A:BBM1001 0.0 81.7 1.0
C12 A:BBM1001 1.4 68.4 1.0
C13 A:BBM1001 2.5 59.3 1.0
C11 A:BBM1001 2.5 78.3 1.0
N A:BBM1001 2.8 54.5 1.0
C4 A:BBM1001 3.0 46.5 1.0
F1 A:BBM1001 3.0 0.2 1.0
CD2 A:LEU115 3.1 21.0 1.0
C3 A:BBM1001 3.1 49.6 1.0
CG2 A:VAL211 3.6 13.0 1.0
O A:PHE209 3.8 8.7 1.0
C8 A:BBM1001 3.8 57.8 1.0
C10 A:BBM1001 3.8 72.4 1.0
CD1 A:ILE141 4.1 15.8 1.0
CD1 A:LEU215 4.1 23.5 1.0
C5 A:BBM1001 4.1 39.2 1.0
C9 A:BBM1001 4.3 64.5 1.0
CD1 A:LEU118 4.3 20.7 1.0
C26 A:BBM1001 4.4 45.9 1.0
CG A:LEU115 4.4 20.7 1.0
N A:VAL211 4.9 12.2 1.0

Fluorine binding site 3 out of 3 in 1s9j

Go back to Fluorine Binding Sites List in 1s9j
Fluorine binding site 3 out of 3 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 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 Complex with Ligand and Mgatp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:43.2
occ:1.00
F3 A:BBM1001 0.0 43.2 1.0
C26 A:BBM1001 1.3 45.9 1.0
C1 A:BBM1001 2.4 37.7 1.0
C3 A:BBM1001 2.4 49.6 1.0
N A:BBM1001 2.8 54.5 1.0
CG2 A:ILE141 3.2 15.2 1.0
CE A:MET143 3.5 12.3 1.0
OD1 A:ASP208 3.5 3.9 1.0
CB A:ILE141 3.6 15.4 1.0
C6 A:BBM1001 3.7 34.9 1.0
C4 A:BBM1001 3.7 46.5 1.0
CD A:LYS97 3.7 17.0 1.0
CD1 A:ILE141 3.7 15.8 1.0
O1 A:BBM1001 3.9 51.1 1.0
C5 A:BBM1001 4.1 39.2 1.0
C13 A:BBM1001 4.1 59.3 1.0
SD A:MET143 4.2 12.2 1.0
CG1 A:ILE141 4.3 15.7 1.0
CE A:LYS97 4.3 16.7 1.0
CB A:LYS97 4.3 17.5 1.0
NZ A:LYS97 4.4 16.5 1.0
CG A:LYS97 4.5 17.3 1.0
C7 A:BBM1001 4.7 53.0 1.0
CG A:ASP208 4.7 5.2 1.0
O A:HOH1002 4.8 43.3 1.0
C8 A:BBM1001 4.9 57.8 1.0
O A:ILE141 5.0 15.0 1.0

Reference:

J.F.Ohren, H.Chen, A.Pavlovsky, C.Whitehead, E.Zhang, P.Kuffa, C.Yan, P.Mcconnell, C.Spessard, C.Banotai, W.T.Mueller, A.Delaney, C.Omer, J.Sebolt-Leopold, D.T.Dudley, I.K.Leung, C.Flamme, J.Warmus, M.Kaufman, S.Barrett, H.Tecle, C.A.Hasemann. Structures of Human Map Kinase Kinase 1 (MEK1) and MEK2 Describe Novel Noncompetitive Kinase Inhibition. Nat.Struct.Mol.Biol. V. 11 1192 2004.
ISSN: ISSN 1545-9993
PubMed: 15543157
DOI: 10.1038/NSMB859
Page generated: Mon Jul 14 11:54:20 2025

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