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Chlorine in PDB 3wig: Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp

Enzymatic activity of Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp

All present enzymatic activity of Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp:
2.7.12.2;

Protein crystallography data

The structure of Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp, PDB code: 3wig was solved by C.M.Lukacs, C.Janson, V.Schuck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.37 / 2.70
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 136.366, 136.366, 59.764, 90.00, 90.00, 120.00
R / Rfree (%) 29 / 31.1

Other elements in 3wig:

The structure of Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp also contains other interesting chemical elements:

Fluorine (F) 1 atom
Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp (pdb code 3wig). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp, PDB code: 3wig:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 3wig

Go back to Chlorine Binding Sites List in 3wig
Chlorine binding site 1 out of 5 in the Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:78.5
occ:1.00
 NH2 A:ARG182 2.6 81.9 1.0
CB A:SER242 3.4 54.5 1.0
N A:VAL243 3.5 53.0 1.0
CZ A:ARG182 3.6 82.6 1.0
CG2 A:VAL243 3.7 55.7 1.0
CA A:SER242 4.1 54.8 1.0
OG A:SER242 4.1 54.1 1.0
NH1 A:ARG182 4.1 84.0 1.0
CB A:VAL243 4.2 54.0 1.0
C A:SER242 4.3 54.3 1.0
CA A:VAL243 4.4 53.7 1.0
NE A:ARG182 4.6 79.8 1.0

Chlorine binding site 2 out of 5 in 3wig

Go back to Chlorine Binding Sites List in 3wig
Chlorine binding site 2 out of 5 in the Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:55.5
occ:1.00
 OG1 A:THR227 3.3 63.4 1.0
N A:THR227 3.6 60.5 1.0
CD A:ARG228 3.9 63.2 1.0
NH1 A:ARG228 4.0 64.7 1.0
N A:ARG228 4.1 58.1 1.0
CB A:THR227 4.4 59.8 1.0
CA A:GLY226 4.4 60.1 1.0
CA A:THR227 4.4 60.2 1.0
C A:GLY226 4.5 61.2 1.0
C A:THR227 4.8 59.9 1.0
CG A:ARG228 4.8 61.5 1.0
NE A:ARG228 4.8 63.4 1.0
CZ A:ARG228 4.8 64.4 1.0
CG2 A:THR227 4.8 58.2 1.0
CB A:ARG228 4.9 58.6 1.0

Chlorine binding site 3 out of 5 in 3wig

Go back to Chlorine Binding Sites List in 3wig
Chlorine binding site 3 out of 5 in the Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:60.9
occ:1.00
 N A:PHE371 3.6 51.0 1.0
N A:ALA372 3.8 48.4 1.0
CB A:PHE371 4.1 50.2 1.0
CA A:PHE371 4.3 49.9 1.0
O A:VAL369 4.3 52.7 1.0
OD2 A:ASP370 4.3 55.3 1.0
CB A:ALA372 4.3 48.6 1.0
CA A:GLY203 4.4 45.4 1.0
O A:ARG202 4.4 47.7 1.0
C A:ASP370 4.5 51.3 1.0
CA A:ASP370 4.6 51.3 1.0
C A:PHE371 4.6 48.5 1.0
CA A:ALA372 4.7 49.0 1.0
O A:GLY203 4.7 46.4 1.0
C A:GLY203 5.0 46.1 1.0

Chlorine binding site 4 out of 5 in 3wig

Go back to Chlorine Binding Sites List in 3wig
Chlorine binding site 4 out of 5 in the Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:76.3
occ:1.00
 N A:LEU332 3.2 63.5 1.0
CB A:SER331 3.6 62.2 1.0
CA A:SER331 3.9 61.9 1.0
CB A:LEU332 4.0 64.9 1.0
N A:GLU333 4.0 64.8 1.0
C A:SER331 4.0 62.5 1.0
CA A:LEU332 4.1 64.5 1.0
CG A:LEU332 4.2 65.1 1.0
NH1 A:ARG363 4.2 62.8 1.0
CG A:GLU333 4.4 77.0 1.0
OG A:SER331 4.5 61.5 1.0
C A:LEU332 4.6 64.6 1.0
CB A:GLU333 4.9 70.0 1.0
CD1 A:LEU332 4.9 64.3 1.0

Chlorine binding site 5 out of 5 in 3wig

Go back to Chlorine Binding Sites List in 3wig
Chlorine binding site 5 out of 5 in the Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human MEK1 Kinase in Complex with CH5126766 and Mgamp-Pnp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl409

b:69.7
occ:1.00
 N A:GLU103 3.9 68.9 1.0
CB A:GLU103 4.2 73.2 1.0
CG A:GLU103 4.2 77.8 1.0
CD2 A:LEU102 4.4 57.9 1.0
CA A:LEU102 4.6 63.4 1.0
CA A:GLU103 4.6 70.8 1.0
C A:LEU102 4.8 66.7 1.0

Reference:

P.Lito, A.Saborowski, J.Yue, M.Solomon, E.Joseph, S.Gadal, M.Saborowski, E.Kastenhuber, C.Fellmann, K.Ohara, K.Morikami, T.Miura, C.Lukacs, N.Ishii, S.Lowe, N.Rosen. Disruption of Craf-Mediated Mek Activation Is Required For Effective Mek Inhibition in Kras Mutant Tumors Cancer Cell V. 25 697 2014.
ISSN: ISSN 1535-6108
PubMed: 24746704
DOI: 10.1016/J.CCR.2014.03.011
Page generated: Sun Jul 21 07:32:12 2024

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