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Fluorine in PDB 4an2: 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: 4an2 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) 94.07 / 2.50
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 108.844, 108.844, 47.710, 90.00, 90.00, 120.00
R / Rfree (%) 21.079 / 29.898

Other elements in 4an2:

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 4an2). 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: 4an2:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4an2

Go back to Fluorine Binding Sites List in 4an2
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:F1382

b:36.2
occ:1.00
 F17 A:EUI1382 0.0 36.2 1.0
C12 A:EUI1382 1.3 27.4 1.0
C11 A:EUI1382 2.2 29.8 1.0
F16 A:EUI1382 2.4 25.0 1.0
C13 A:EUI1382 2.4 24.0 1.0
N A:SER212 3.3 47.0 1.0
N A:VAL211 3.4 42.9 1.0
C10 A:EUI1382 3.5 30.1 1.0
CG2 A:VAL211 3.5 44.9 1.0
O A:PHE209 3.6 34.1 1.0
CD1 A:LEU215 3.6 42.6 1.0
C14 A:EUI1382 3.6 27.9 1.0
CB A:SER212 3.6 46.6 1.0
CB A:LEU215 3.9 46.6 1.0
CA A:GLY210 4.0 38.0 1.0
C A:GLY210 4.0 39.9 1.0
CA A:SER212 4.0 46.7 1.0
C15 A:EUI1382 4.1 31.1 1.0
O A:SER212 4.1 46.0 1.0
CA A:VAL211 4.2 45.1 1.0
C A:VAL211 4.3 46.0 1.0
CB A:VAL211 4.4 45.4 1.0
CD2 A:LEU115 4.4 47.1 1.0
CG A:LEU215 4.4 45.3 1.0
C A:SER212 4.5 45.6 1.0
N9 A:EUI1382 4.5 36.9 1.0
C A:PHE209 4.6 34.7 1.0
C4 A:EUI1382 4.7 43.0 1.0
N A:GLY210 4.8 35.7 1.0
CG1 A:ILE216 4.8 51.3 1.0
OG A:SER212 4.9 48.8 1.0
N A:ILE216 5.0 50.1 1.0
O A:GLY210 5.0 39.8 1.0

Fluorine binding site 2 out of 3 in 4an2

Go back to Fluorine Binding Sites List in 4an2
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:F1382

b:25.0
occ:1.00
 F16 A:EUI1382 0.0 25.0 1.0
C11 A:EUI1382 1.3 29.8 1.0
C12 A:EUI1382 2.3 27.4 1.0
C10 A:EUI1382 2.3 30.1 1.0
F17 A:EUI1382 2.4 36.2 1.0
N9 A:EUI1382 2.6 36.9 1.0
C4 A:EUI1382 2.6 43.0 1.0
C5 A:EUI1382 2.8 40.5 1.0
CG2 A:VAL211 3.3 44.9 1.0
CD2 A:LEU115 3.6 47.1 1.0
C15 A:EUI1382 3.6 31.1 1.0
O A:PHE209 3.6 34.1 1.0
C13 A:EUI1382 3.6 24.0 1.0
C3 A:EUI1382 3.8 39.7 1.0
CD1 A:LEU215 3.9 42.6 1.0
C6 A:EUI1382 4.1 43.1 1.0
C14 A:EUI1382 4.1 27.9 1.0
CD1 A:ILE141 4.1 39.1 1.0
N A:VAL211 4.6 42.9 1.0
CD1 A:LEU118 4.7 42.4 1.0
CB A:VAL211 4.7 45.4 1.0
C2 A:EUI1382 4.8 39.6 1.0
C A:PHE209 4.8 34.7 1.0
C18 A:EUI1382 4.8 34.8 1.0
F7 A:EUI1382 4.8 41.3 1.0
C1 A:EUI1382 4.9 39.7 1.0

Fluorine binding site 3 out of 3 in 4an2

Go back to Fluorine Binding Sites List in 4an2
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:F1382

b:41.3
occ:1.00
 F7 A:EUI1382 0.0 41.3 1.0
C6 A:EUI1382 1.3 43.1 1.0
C5 A:EUI1382 2.4 40.5 1.0
C1 A:EUI1382 2.4 39.7 1.0
N9 A:EUI1382 2.8 36.9 1.0
CD1 A:ILE141 3.5 39.1 1.0
CG2 A:ILE141 3.6 37.2 1.0
CE A:LYS97 3.6 41.4 1.0
OD1 A:ASP208 3.6 43.4 1.0
C4 A:EUI1382 3.6 43.0 1.0
C2 A:EUI1382 3.6 39.6 1.0
CD A:LYS97 3.7 44.9 1.0
CE A:MET143 3.7 44.2 1.0
CB A:ILE141 3.8 42.0 1.0
O20 A:EUI1382 4.0 37.4 1.0
C10 A:EUI1382 4.1 30.1 1.0
SD A:MET143 4.1 44.3 1.0
C3 A:EUI1382 4.1 39.7 1.0
NZ A:LYS97 4.2 40.7 1.0
CG1 A:ILE141 4.2 39.3 1.0
CG A:LYS97 4.3 43.1 1.0
CG A:ASP208 4.4 38.5 1.0
CB A:LYS97 4.5 42.1 1.0
CA A:ASP208 4.7 36.7 1.0
C18 A:EUI1382 4.8 34.8 1.0
N A:ASP208 4.8 37.5 1.0
F16 A:EUI1382 4.8 25.0 1.0
C15 A:EUI1382 5.0 31.1 1.0
C11 A:EUI1382 5.0 29.8 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: Thu Aug 1 00:00:30 2024

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