Fluorine in PDB 3sls: Crystal Structure of Human Mek-1 Kinase in Complex with UCB1353770 and Amppnp

All present enzymatic activity of Crystal Structure of Human Mek-1 Kinase in Complex with UCB1353770 and Amppnp:
2.7.12.2;

The structure of Crystal Structure of Human Mek-1 Kinase in Complex with UCB1353770 and Amppnp, PDB code: 3sls was solved by C.Meier, T.A.Ceska, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.502, 153.890, 48.209, 90.00, 101.48, 90.00
R / Rfree (%)	20.6 / 28.7

The structure of Crystal Structure of Human Mek-1 Kinase in Complex with UCB1353770 and Amppnp also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Iodine	(I)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human Mek-1 Kinase in Complex with UCB1353770 and Amppnp (pdb code 3sls). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Mek-1 Kinase in Complex with UCB1353770 and Amppnp, PDB code: 3sls:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Mek-1 Kinase in Complex with UCB1353770 and Amppnp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Mek-1 Kinase in Complex with UCB1353770 and Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:41.6 occ:1.00 F22 A:77D500 0.0 41.6 1.0 C21 A:77D500 1.3 41.9 1.0 C23 A:77D500 2.3 41.6 1.0 C20 A:77D500 2.4 41.8 1.0 N19 A:77D500 2.7 41.4 1.0 OD1 A:ASP208 2.8 37.7 1.0 CE A:MET143 3.4 37.9 1.0 CG2 A:ILE141 3.6 47.2 1.0 C24 A:77D500 3.6 41.7 1.0 C27 A:77D500 3.6 41.1 1.0 CD1 A:ILE141 3.7 47.3 1.0 CD A:LYS97 3.9 49.7 1.0 C18 A:77D500 3.9 41.6 1.0 CB A:ILE141 3.9 47.9 1.0 O17 A:77D500 3.9 37.7 1.0 SD A:MET143 4.0 40.3 1.0 CE A:LYS97 4.0 48.5 1.0 CG A:ASP208 4.1 35.7 1.0 C26 A:77D500 4.1 41.7 1.0 CG1 A:ILE141 4.4 47.5 1.0 NZ A:LYS97 4.4 48.2 1.0 CB A:LYS97 4.6 51.4 1.0 SG A:CYS207 4.6 35.8 0.5 CA A:ASP208 4.7 35.3 1.0 C09 A:77D500 4.7 39.2 1.0 C08 A:77D500 4.7 40.3 1.0 N A:ASP208 4.8 34.7 1.0 OD2 A:ASP208 4.8 37.8 1.0 O A:HOH495 4.8 29.1 1.0 CG A:LYS97 4.9 50.9 1.0 CB A:ASP208 5.0 35.2 1.0 S28 A:77D500 5.0 41.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Mek-1 Kinase in Complex with UCB1353770 and Amppnp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Mek-1 Kinase in Complex with UCB1353770 and Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:40.3 occ:1.00 F22 B:77D500 0.0 40.3 1.0 C21 B:77D500 1.3 41.6 1.0 C23 B:77D500 2.3 41.0 1.0 C20 B:77D500 2.3 41.4 1.0 N19 B:77D500 2.7 41.3 1.0 OD1 B:ASP208 2.8 35.8 1.0 CE B:MET143 3.3 37.2 1.0 C24 B:77D500 3.6 41.4 1.0 C27 B:77D500 3.6 40.9 1.0 CG2 B:ILE141 3.8 46.9 1.0 CD B:LYS97 3.8 48.6 1.0 C18 B:77D500 3.9 40.4 1.0 O17 B:77D500 4.0 35.1 1.0 CD1 B:ILE141 4.0 47.1 1.0 CG B:ASP208 4.0 34.8 1.0 C26 B:77D500 4.1 40.2 1.0 CB B:ILE141 4.1 47.7 1.0 SD B:MET143 4.2 40.2 1.0 SG B:CYS207 4.4 34.3 0.5 CA B:ASP208 4.6 35.2 1.0 O B:HOH18 4.6 38.5 1.0 N B:ASP208 4.6 34.6 1.0 CG1 B:ILE141 4.6 47.6 1.0 CB B:LYS97 4.7 51.4 1.0 NZ B:LYS97 4.7 46.9 1.0 C09 B:77D500 4.7 37.7 1.0 C08 B:77D500 4.7 39.2 1.0 CG B:LYS97 4.8 50.2 1.0 OD2 B:ASP208 4.8 34.6 1.0 CE B:LYS97 4.9 47.5 1.0 CB B:ASP208 4.9 35.2 1.0 S28 B:77D500 4.9 41.6 1.0

C.Meier, D.C.Brookings, T.A.Ceska, C.Doyle, H.Gong, D.Mcmillan, G.P.Saville, A.Mushtaq, D.Knight, S.Reich, L.H.Pearl, K.A.Powell, R.Savva, R.A.Allen. Engineering Human Mek-1 For Structural Studies: A Case Study of Combinatorial Domain Hunting. J.Struct.Biol. V. 177 329 2012.
ISSN: ISSN 1047-8477
PubMed: 22245778
DOI: 10.1016/J.JSB.2012.01.002