Atomistry » Magnesium » PDB 7b1l-7bdi » 7b94
Atomistry »
  Magnesium »
    PDB 7b1l-7bdi »
      7b94 »

Magnesium in PDB 7b94: MEK1 in Complex with Compound 6

Enzymatic activity of MEK1 in Complex with Compound 6

All present enzymatic activity of MEK1 in Complex with Compound 6:
2.7.12.2;

Protein crystallography data

The structure of MEK1 in Complex with Compound 6, PDB code: 7b94 was solved by H.Kack, L.Oster, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 78.90 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.28, 71.75, 157.8, 90, 90, 90
R / Rfree (%) 21.6 / 26.5

Other elements in 7b94:

The structure of MEK1 in Complex with Compound 6 also contains other interesting chemical elements:

Iodine (I) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the MEK1 in Complex with Compound 6 (pdb code 7b94). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the MEK1 in Complex with Compound 6, PDB code: 7b94:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 7b94

Go back to Magnesium Binding Sites List in 7b94
Magnesium binding site 1 out of 2 in the MEK1 in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of MEK1 in Complex with Compound 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg402

b:44.5
occ:1.00
OD2 A:ASP208 1.9 50.3 1.0
O1B A:ANP401 2.0 42.3 1.0
OD1 A:ASN195 2.0 36.4 1.0
O3G A:ANP401 2.1 58.3 1.0
O1A A:ANP401 2.1 40.9 1.0
O A:HOH560 2.3 39.9 1.0
PB A:ANP401 3.0 50.1 1.0
CG A:ASN195 3.2 42.3 1.0
CG A:ASP208 3.2 53.2 1.0
PG A:ANP401 3.2 58.7 1.0
PA A:ANP401 3.2 44.9 1.0
N3B A:ANP401 3.4 53.3 1.0
O3A A:ANP401 3.4 50.8 1.0
ND2 A:ASN195 3.6 30.6 1.0
O5' A:ANP401 3.8 37.7 1.0
O1G A:ANP401 3.8 58.1 1.0
CB A:ASP208 3.9 39.1 1.0
NZ A:LYS97 4.0 60.0 1.0
O A:SER194 4.0 35.3 1.0
OD1 A:ASP208 4.1 58.4 1.0
OG A:SER194 4.2 44.0 1.0
O A:HOH536 4.3 45.0 1.0
O2B A:ANP401 4.4 50.8 1.0
CB A:ASN195 4.4 30.7 1.0
C A:SER194 4.5 36.2 1.0
O2G A:ANP401 4.5 61.9 1.0
O2A A:ANP401 4.6 45.9 1.0
CA A:ASN195 4.6 31.2 1.0
SG A:CYS207 4.7 41.1 1.0
N A:ASN195 4.8 31.1 1.0
C3' A:ANP401 4.8 53.0 1.0
CB A:SER194 4.9 35.9 1.0
CE A:LYS97 5.0 60.9 1.0

Magnesium binding site 2 out of 2 in 7b94

Go back to Magnesium Binding Sites List in 7b94
Magnesium binding site 2 out of 2 in the MEK1 in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of MEK1 in Complex with Compound 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg402

b:39.0
occ:1.00
OD2 B:ASP208 1.9 44.5 1.0
O1A B:ANP401 2.0 43.0 1.0
O2B B:ANP401 2.0 41.8 1.0
O3G B:ANP401 2.0 55.0 1.0
O B:HOH526 2.2 42.8 1.0
OD1 B:ASN195 2.3 36.9 1.0
PA B:ANP401 3.0 48.2 1.0
PB B:ANP401 3.0 49.0 1.0
PG B:ANP401 3.1 59.2 1.0
CG B:ASP208 3.1 50.3 1.0
O3A B:ANP401 3.3 48.5 1.0
CG B:ASN195 3.4 39.2 1.0
N3B B:ANP401 3.4 53.5 1.0
O5' B:ANP401 3.7 45.7 1.0
O1G B:ANP401 3.7 63.0 1.0
ND2 B:ASN195 3.8 27.2 1.0
CB B:ASP208 3.9 39.2 1.0
OD1 B:ASP208 4.1 55.6 1.0
O B:SER194 4.1 32.4 1.0
NZ B:LYS97 4.1 72.8 1.0
O B:HOH535 4.2 45.2 1.0
O2A B:ANP401 4.3 46.5 1.0
O1B B:ANP401 4.3 49.0 1.0
OG B:SER194 4.4 42.9 1.0
O2G B:ANP401 4.4 61.3 1.0
SG B:CYS207 4.5 43.0 1.0
CB B:ASN195 4.7 28.8 1.0
C B:SER194 4.7 33.8 1.0
CA B:ASN195 4.8 29.3 1.0
C5' B:ANP401 4.9 47.7 1.0
N B:ASN195 5.0 29.3 1.0
CB B:SER194 5.0 34.6 1.0

Reference:

P.Di Fruscia, F.Edfeldt, I.Shamovsky, G.W.Collie, A.Aagaard, L.Barlind, U.Borjesson, E.L.Hansson, R.J.Lewis, M.K.Nilsson, L.Oster, J.Pemberton, L.Ripa, R.I.Storer, H.Kack. Fragment-Based Discovery of Novel Allosteric MEK1 Binders. Acs Med.Chem.Lett. V. 12 302 2021.
ISSN: ISSN 1948-5875
PubMed: 33603979
DOI: 10.1021/ACSMEDCHEMLETT.0C00563
Page generated: Wed Oct 2 10:21:13 2024

Last articles

Cl in 2YZR
Cl in 2YZ7
Cl in 2YXJ
Cl in 2YWP
Cl in 2YVE
Cl in 2YPP
Cl in 2YV5
Cl in 2YPQ
Cl in 2YOR
Cl in 2YOF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy