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Calcium in PDB 7pqv: MEK1 in Complex with Compound 7

Enzymatic activity of MEK1 in Complex with Compound 7

All present enzymatic activity of MEK1 in Complex with Compound 7:
2.7.12.2;

Protein crystallography data

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

Resolution Low / High (Å) 66.82 / 2.13
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 77.158, 77.158, 222.649, 90, 90, 120
R / Rfree (%) 23.5 / 28.7

Other elements in 7pqv:

The structure of MEK1 in Complex with Compound 7 also contains other interesting chemical elements:

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

Calcium Binding Sites:

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

Calcium binding site 1 out of 2 in 7pqv

Go back to Calcium Binding Sites List in 7pqv
Calcium binding site 1 out of 2 in the MEK1 in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of MEK1 in Complex with Compound 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca402

b:43.1
occ:0.50
O A:HOH528 2.4 46.1 1.0
OD1 A:ASP66 2.4 42.7 1.0
OD2 A:ASP65 2.7 40.1 1.0
CG A:ASP65 3.5 40.6 1.0
CG A:ASP66 3.6 42.5 1.0
CB A:ASP65 4.0 38.6 1.0
OD2 A:ASP66 4.1 48.9 1.0
CA A:CA403 4.2 47.6 1.0
OD2 A:ASP136 4.3 53.4 1.0
OD1 A:ASP65 4.4 46.3 1.0
O A:HOH556 4.5 41.1 1.0
N A:ASP66 4.5 37.7 1.0
OG A:SER135 4.6 48.8 1.0
O A:HOH671 4.7 33.5 1.0
C A:ASP65 4.7 37.4 1.0
O A:HOH540 4.7 43.8 1.0
CB A:ASP66 4.8 38.9 1.0
CA A:ASP66 4.8 38.1 1.0

Calcium binding site 2 out of 2 in 7pqv

Go back to Calcium Binding Sites List in 7pqv
Calcium binding site 2 out of 2 in the MEK1 in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of MEK1 in Complex with Compound 7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca403

b:47.6
occ:1.00
OD2 A:ASP66 2.3 48.9 1.0
O A:HOH611 2.4 39.5 1.0
CG A:ASP66 3.3 42.5 1.0
OD1 A:ASP66 3.6 42.7 1.0
CA A:CA402 4.2 43.1 0.5
CB A:ASP66 4.7 38.9 1.0
O A:HOH671 4.8 33.5 1.0

Reference:

R.Poddutoori, K.Aardalen, K.Aithal, S.S.Barahagar, C.Belliappa, M.Bock, S.Chelur, A.Gerken, S.Gopinath, B.Gruenenfelder, M.Kiffe, M.Krishnaswami, J.Langowski, S.Madapa, K.Narayanan, C.Pandit, S.K.Panigrahi, M.Perrone, R.K.Potakamuri, M.Ramachandra, A.Ramanathan, R.Ramos, E.Sager, S.Samajdar, H.S.Subramanya, D.S.Thimmasandra, E.Venetsanakos, H.Mobitz. Discovery of MAP855, An Efficacious and Selective MEK1/2 Inhibitor with An Atp-Competitive Mode of Action. J.Med.Chem. V. 65 4350 2022.
ISSN: ISSN 0022-2623
PubMed: 35195996
DOI: 10.1021/ACS.JMEDCHEM.1C02192
Page generated: Fri Jul 19 03:12:52 2024

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