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Fluorine in PDB 4an3: 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: 4an3 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) 44.22 / 2.10
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 108.659, 108.659, 50.113, 90.00, 90.00, 120.00
R / Rfree (%) 22.6 / 28.3

Other elements in 4an3:

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 4an3). 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: 4an3:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4an3

Go back to Fluorine Binding Sites List in 4an3
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:33.1
occ:1.00
 F19 A:5Y01384 0.0 33.1 1.0
C18 A:5Y01384 1.4 30.0 1.0
C17 A:5Y01384 2.4 29.4 1.0
C13 A:5Y01384 2.4 31.0 1.0
N9 A:5Y01384 2.7 33.6 1.0
OD1 A:ASP208 3.4 21.9 1.0
CG2 A:ILE141 3.5 41.4 1.0
C16 A:5Y01384 3.7 28.4 1.0
C14 A:5Y01384 3.7 29.9 1.0
CD1 A:ILE141 3.7 39.7 1.0
O11 A:5Y01384 3.8 33.2 1.0
CE A:LYS97 3.8 33.0 1.0
CB A:ILE141 3.9 41.7 1.0
NZ A:LYS97 3.9 33.8 1.0
C5 A:5Y01384 4.1 34.8 1.0
C15 A:5Y01384 4.1 24.0 1.0
SD A:MET143 4.1 31.5 1.0
CE A:MET143 4.1 28.0 1.0
CD A:LYS97 4.2 36.6 1.0
O A:HOH2010 4.3 32.2 1.0
CG1 A:ILE141 4.4 41.0 1.0
CG A:ASP208 4.5 25.9 1.0
CG A:LYS97 4.5 39.7 1.0
C10 A:5Y01384 4.6 38.3 1.0
CB A:LYS97 4.7 40.8 1.0
C6 A:5Y01384 4.8 35.9 1.0
CA A:ASP208 5.0 23.2 1.0
F7 A:5Y01384 5.0 39.1 1.0
O A:ILE141 5.0 39.0 1.0

Fluorine binding site 2 out of 3 in 4an3

Go back to Fluorine Binding Sites List in 4an3
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:39.1
occ:1.00
 F7 A:5Y01384 0.0 39.1 1.0
C4 A:5Y01384 1.3 36.7 1.0
C3 A:5Y01384 2.3 37.5 1.0
C5 A:5Y01384 2.4 34.8 1.0
F8 A:5Y01384 2.6 40.0 1.0
C14 A:5Y01384 2.6 29.9 1.0
N9 A:5Y01384 2.7 33.6 1.0
C13 A:5Y01384 2.9 31.0 1.0
O A:PHE209 3.4 30.3 1.0
CG2 A:VAL211 3.5 36.4 1.0
C2 A:5Y01384 3.6 36.9 1.0
CD2 A:LEU115 3.6 32.8 1.0
C6 A:5Y01384 3.6 35.9 1.0
C15 A:5Y01384 3.7 24.0 1.0
C1 A:5Y01384 4.1 38.4 1.0
CD1 A:LEU215 4.1 46.0 1.0
C18 A:5Y01384 4.2 30.0 1.0
C A:PHE209 4.6 28.4 1.0
N A:VAL211 4.7 35.1 1.0
CD1 A:ILE141 4.7 39.7 1.0
CD1 A:LEU118 4.8 32.2 1.0
CB A:VAL211 4.8 35.8 1.0
C16 A:5Y01384 4.8 28.4 1.0
C10 A:5Y01384 4.9 38.3 1.0
C17 A:5Y01384 5.0 29.4 1.0
F19 A:5Y01384 5.0 33.1 1.0

Fluorine binding site 3 out of 3 in 4an3

Go back to Fluorine Binding Sites List in 4an3
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:40.0
occ:1.00
 F8 A:5Y01384 0.0 40.0 1.0
C3 A:5Y01384 1.4 37.5 1.0
C4 A:5Y01384 2.3 36.7 1.0
C2 A:5Y01384 2.4 36.9 1.0
F7 A:5Y01384 2.6 39.1 1.0
O A:PHE209 3.1 30.3 1.0
N A:VAL211 3.5 35.1 1.0
CA A:GLY210 3.5 32.7 1.0
N A:SER212 3.6 40.6 1.0
C5 A:5Y01384 3.6 34.8 1.0
C1 A:5Y01384 3.7 38.4 1.0
C A:GLY210 3.9 35.0 1.0
CG2 A:VAL211 3.9 36.4 1.0
CB A:SER212 4.0 40.1 1.0
CD1 A:LEU215 4.0 46.0 1.0
O A:SER212 4.0 42.5 1.0
C A:PHE209 4.1 28.4 1.0
CB A:LEU215 4.2 46.5 1.0
C6 A:5Y01384 4.2 35.9 1.0
CA A:SER212 4.2 41.3 1.0
N A:GLY210 4.3 31.2 1.0
CA A:VAL211 4.4 37.3 1.0
C A:VAL211 4.5 39.3 1.0
C A:SER212 4.6 42.3 1.0
CB A:VAL211 4.7 35.8 1.0
N9 A:5Y01384 4.7 33.6 1.0
CG A:LEU215 4.7 47.5 1.0
CG1 A:ILE216 4.8 43.5 1.0
C14 A:5Y01384 4.8 29.9 1.0
CD2 A:LEU115 4.8 32.8 1.0
N A:ILE216 4.9 45.5 1.0
O A:GLY210 5.0 34.8 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: Mon Jul 14 20:26:09 2025

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