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Fluorine in PDB 4an9: Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs.

Enzymatic activity of Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs.

All present enzymatic activity of Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs.:
2.7.12.2;

Protein crystallography data

The structure of Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs., PDB code: 4an9 was solved by K.D.Rice, N.Aay, N.K.Anand, C.M.Blazey, O.J.Bowles, J.Bussenius, S.Costanzo, J.K.Curtis, S.C.Defina, L.Dubenko, S.Engst, A.A.Joshi, A.R.Kennedy, A.I.Kim, E.S.Koltun, J.C.Lougheed, J.C.L.Manalo, J.F.Martini, J.M.Nuss, C.J.Peto, T.H.Tsang, P.Yu, S.Johnston, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.40 / 2.80
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 108.653, 108.653, 49.394, 90.00, 90.00, 120.00
R / Rfree (%) 20 / 31.3

Other elements in 4an9:

The structure of Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs. also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Iodine (I) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs. (pdb code 4an9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs., PDB code: 4an9:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4an9

Go back to Fluorine Binding Sites List in 4an9
Fluorine binding site 1 out of 3 in the Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1384

b:46.9
occ:1.00
 F24 A:2P71384 0.0 46.9 1.0
C4 A:2P71384 1.3 47.2 1.0
C3 A:2P71384 2.3 44.4 1.0
C5 A:2P71384 2.4 47.5 1.0
N8 A:2P71384 2.8 45.3 1.0
CG2 A:ILE141 3.5 42.5 1.0
OD1 A:ASP208 3.6 38.8 1.0
CD1 A:ILE141 3.6 42.4 1.0
C2 A:2P71384 3.6 46.4 1.0
C6 A:2P71384 3.6 47.9 1.0
NZ A:LYS97 3.8 41.6 1.0
SD A:MET143 3.9 43.3 1.0
CD A:LYS97 3.9 43.9 1.0
CB A:ILE141 3.9 44.5 1.0
O16 A:2P71384 4.0 46.9 1.0
CG A:LYS97 4.1 45.5 1.0
C7 A:2P71384 4.1 46.9 1.0
CE A:LYS97 4.1 44.2 1.0
C9 A:2P71384 4.2 43.1 1.0
CG1 A:ILE141 4.4 42.8 1.0
CB A:LYS97 4.4 48.2 1.0
CE A:MET143 4.5 41.7 1.0
CG A:ASP208 4.6 39.1 1.0
F23 A:2P71384 4.7 41.0 1.0
C15 A:2P71384 4.9 45.4 1.0
CA A:ASP208 4.9 37.9 1.0

Fluorine binding site 2 out of 3 in 4an9

Go back to Fluorine Binding Sites List in 4an9
Fluorine binding site 2 out of 3 in the Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1384

b:41.0
occ:1.00
 F23 A:2P71384 0.0 41.0 1.0
C10 A:2P71384 1.3 42.2 1.0
C9 A:2P71384 2.3 43.1 1.0
C11 A:2P71384 2.4 43.4 1.0
C6 A:2P71384 2.6 47.9 1.0
N8 A:2P71384 2.6 45.3 1.0
C5 A:2P71384 2.7 47.5 1.0
F22 A:2P71384 2.8 45.1 1.0
CG2 A:VAL211 3.3 43.5 1.0
O A:PHE209 3.5 39.8 1.0
C14 A:2P71384 3.6 42.6 1.0
C12 A:2P71384 3.7 43.3 1.0
C7 A:2P71384 3.7 46.9 1.0
CD2 A:LEU115 3.7 48.6 1.0
C4 A:2P71384 3.9 47.2 1.0
CD1 A:ILE141 3.9 42.4 1.0
C13 A:2P71384 4.1 40.0 1.0
CD1 A:LEU215 4.2 51.2 1.0
CD1 A:LEU118 4.4 35.0 1.0
N A:VAL211 4.6 42.2 1.0
C2 A:2P71384 4.7 46.4 1.0
C3 A:2P71384 4.7 44.4 1.0
CB A:VAL211 4.7 43.9 1.0
F24 A:2P71384 4.7 46.9 1.0
C A:PHE209 4.8 39.9 1.0
C15 A:2P71384 4.8 45.4 1.0
O16 A:2P71384 4.9 46.9 1.0

Fluorine binding site 3 out of 3 in 4an9

Go back to Fluorine Binding Sites List in 4an9
Fluorine binding site 3 out of 3 in the Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1384

b:45.1
occ:1.00
 F22 A:2P71384 0.0 45.1 1.0
C11 A:2P71384 1.4 43.4 1.0
C12 A:2P71384 2.4 43.3 1.0
C10 A:2P71384 2.4 42.2 1.0
F23 A:2P71384 2.8 41.0 1.0
N A:VAL211 3.1 42.2 1.0
N A:SER212 3.2 46.2 1.0
CG2 A:VAL211 3.4 43.5 1.0
CA A:GLY210 3.6 40.8 1.0
O A:PHE209 3.6 39.8 1.0
C A:GLY210 3.7 41.9 1.0
C13 A:2P71384 3.7 40.0 1.0
C9 A:2P71384 3.7 43.1 1.0
CB A:SER212 3.8 46.6 1.0
CD1 A:LEU215 3.9 51.2 1.0
O A:SER212 3.9 46.7 1.0
CA A:SER212 3.9 46.7 1.0
CA A:VAL211 4.0 43.8 1.0
CB A:LEU215 4.0 49.9 1.0
C A:VAL211 4.1 45.1 1.0
C14 A:2P71384 4.1 42.6 1.0
CB A:VAL211 4.2 43.9 1.0
C A:SER212 4.4 47.5 1.0
CD2 A:LEU115 4.4 48.6 1.0
C A:PHE209 4.4 39.9 1.0
N A:GLY210 4.5 40.2 1.0
CG A:LEU215 4.6 51.4 1.0
O A:GLY210 4.7 41.8 1.0
N8 A:2P71384 4.8 45.3 1.0
OG A:SER212 4.8 48.5 1.0
CG1 A:ILE216 4.9 53.2 1.0
C6 A:2P71384 4.9 47.9 1.0
N A:ILE216 4.9 52.0 1.0

Reference:

K.D.Rice, N.Aay, N.K.Anand, C.M.Blazey, O.J.Bowles, J.Bussenius, S.Costanzo, J.K.Curtis, S.C.Defina, L.Dubenko, S.Engst, A.A.Joshi, A.R.Kennedy, A.I.Kim, E.S.Koltun, J.C.Lougheed, J.C.L.Manalo, J.F.Martini, J.M.Nuss, C.J.Peto, T.H.Tsang, P.Yu, S.Johnston. Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward XL518 (Gdc-0973) Acs Med.Chem.Lett. V. 3 416 2012.
ISSN: ISSN 1948-5875
PubMed: 24900486
DOI: 10.1021/ML300049D
Page generated: Thu Aug 1 00:00:36 2024

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