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Iodine in PDB 3v04: Discovery of Novel Allosteric Mek Inhibitors Possessing Classical and Non-Classical Bidentate SER212 Interactions.

Enzymatic activity of Discovery of Novel Allosteric Mek Inhibitors Possessing Classical and Non-Classical Bidentate SER212 Interactions.

All present enzymatic activity of Discovery of Novel Allosteric Mek Inhibitors Possessing Classical and Non-Classical Bidentate SER212 Interactions.:
2.7.12.2;

Protein crystallography data

The structure of Discovery of Novel Allosteric Mek Inhibitors Possessing Classical and Non-Classical Bidentate SER212 Interactions., PDB code: 3v04 was solved by R.Heald, P.Jackson, P.Savy, M.Jones, E.Gancia, B.Burton, R.Newman, J.Boggs, E.Chan, J.Chan, E.Choo, M.Merchant, M.Ultsch, C.Wiesmann, M.Belvin, S.Price, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.70
Space group P 62
Cell size a, b, c (Å), α, β, γ (°) 82.113, 82.113, 129.303, 90.00, 90.00, 120.00
R / Rfree (%) 21.2 / 24.3

Other elements in 3v04:

The structure of Discovery of Novel Allosteric Mek Inhibitors Possessing Classical and Non-Classical Bidentate SER212 Interactions. also contains other interesting chemical elements:

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

Iodine Binding Sites:

The binding sites of Iodine atom in the Discovery of Novel Allosteric Mek Inhibitors Possessing Classical and Non-Classical Bidentate SER212 Interactions. (pdb code 3v04). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Discovery of Novel Allosteric Mek Inhibitors Possessing Classical and Non-Classical Bidentate SER212 Interactions., PDB code: 3v04:

Iodine binding site 1 out of 1 in 3v04

Go back to Iodine Binding Sites List in 3v04
Iodine binding site 1 out of 1 in the Discovery of Novel Allosteric Mek Inhibitors Possessing Classical and Non-Classical Bidentate SER212 Interactions.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Discovery of Novel Allosteric Mek Inhibitors Possessing Classical and Non-Classical Bidentate SER212 Interactions. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I501

b:65.0
occ:1.00
I1 A:V04501 0.0 65.0 1.0
C11 A:V04501 2.1 62.4 1.0
C12 A:V04501 3.0 62.5 1.0
C10 A:V04501 3.1 62.0 1.0
O A:VAL127 3.3 52.8 1.0
CZ A:PHE209 3.9 54.7 1.0
CE2 A:PHE209 3.9 53.6 1.0
CB A:VAL127 4.1 52.5 1.0
C A:VAL127 4.2 54.2 1.0
CG1 A:VAL127 4.2 53.3 1.0
C13 A:V04501 4.3 64.6 1.0
CD2 A:LEU118 4.3 62.8 1.0
C9 A:V04501 4.4 62.2 1.0
CA A:CYS207 4.6 59.8 1.0
O A:GLY128 4.6 56.2 1.0
CB A:CYS207 4.6 62.1 1.0
CD1 A:LEU118 4.6 62.8 1.0
CA A:VAL127 4.6 53.3 1.0
SD A:MET143 4.7 61.7 1.0
N A:ASP208 4.8 58.5 1.0
CB A:MET143 4.9 62.9 1.0
C8 A:V04501 4.9 63.6 1.0
CE1 A:PHE209 4.9 54.7 1.0
O A:LEU206 4.9 57.5 1.0
CD2 A:PHE209 4.9 51.1 1.0
C A:GLY128 5.0 57.1 1.0
N A:VAL127 5.0 52.7 1.0

Reference:

R.A.Heald, P.Jackson, P.Savy, M.Jones, E.Gancia, B.Burton, R.Newman, J.Boggs, E.Chan, J.Chan, E.Choo, M.Merchant, P.Rudewicz, M.Ultsch, C.Wiesmann, Q.Yue, M.Belvin, S.Price. Discovery of Novel Allosteric Mitogen-Activated Protein Kinase Kinase (Mek) 1,2 Inhibitors Possessing Bidentate SER212 Interactions. J.Med.Chem. V. 55 4594 2012.
ISSN: ISSN 0022-2623
PubMed: 22506516
DOI: 10.1021/JM2017094
Page generated: Sun Dec 13 19:30:58 2020

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