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Magnesium 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
Iodine (I) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium 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 Magnesium atom.
In total only one binding site of Magnesium was determined in the Discovery of Novel Allosteric Mek Inhibitors Possessing Classical and Non-Classical Bidentate SER212 Interactions., PDB code: 3v04:

Magnesium binding site 1 out of 1 in 3v04

Go back to Magnesium Binding Sites List in 3v04
Magnesium 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 Magnesium with other atoms in the Mg 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:Mg503

b:68.3
occ:1.00
OD2 A:ASP208 2.0 68.3 1.0
O2A A:ATP502 2.0 58.7 1.0
OD1 A:ASN195 2.2 55.5 1.0
O1B A:ATP502 2.3 60.1 1.0
CG A:ASP208 3.1 67.3 1.0
PA A:ATP502 3.2 58.5 1.0
CG A:ASN195 3.3 51.7 1.0
PB A:ATP502 3.4 61.9 1.0
O3A A:ATP502 3.5 61.0 1.0
NZ A:LYS97 3.6 65.4 1.0
O2 A:V04501 3.8 80.9 1.0
O2G A:ATP502 3.8 76.2 1.0
ND2 A:ASN195 3.8 47.6 1.0
CB A:ASP208 3.9 63.4 1.0
O5' A:ATP502 3.9 58.8 1.0
OD1 A:ASP208 4.1 70.4 1.0
OG A:SER194 4.3 57.9 1.0
O1A A:ATP502 4.4 60.9 1.0
O2B A:ATP502 4.4 64.0 1.0
C15 A:V04501 4.4 80.6 1.0
O A:SER194 4.5 56.0 1.0
O3B A:ATP502 4.5 69.7 1.0
CB A:ASN195 4.6 51.2 1.0
PG A:ATP502 4.6 76.3 1.0
CA A:ASN195 4.7 51.3 1.0
O3G A:ATP502 4.8 76.2 1.0
N4 A:V04501 4.8 72.8 1.0
C A:SER194 4.8 55.5 1.0
C16 A:V04501 4.8 82.2 1.0
N A:ASN195 4.9 52.9 1.0
CE A:LYS97 4.9 67.4 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: Mon Dec 14 08:57:37 2020

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