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Fluorine in PDB 4anb: 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: 4anb 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) 94.49 / 2.20
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 109.001, 109.001, 48.076, 90.00, 90.00, 120.00
R / Rfree (%) 22.6 / 29.6

Other elements in 4anb:

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

Fluorine binding site 1 out of 3 in 4anb

Go back to Fluorine Binding Sites List in 4anb
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:F501

b:44.4
occ:1.00
 F26 A:YQY501 0.0 44.4 1.0
C9 A:YQY501 1.3 44.7 1.0
C10 A:YQY501 2.2 44.4 1.0
C8 A:YQY501 2.3 45.7 1.0
F22 A:YQY501 2.4 46.9 1.0
C4 A:YQY501 2.7 48.3 1.0
N7 A:YQY501 2.8 47.7 1.0
C5 A:YQY501 2.9 48.8 1.0
CG2 A:VAL211 3.2 49.2 1.0
CD2 A:LEU115 3.4 47.6 1.0
O A:PHE209 3.5 45.2 1.0
C11 A:YQY501 3.5 41.7 1.0
C13 A:YQY501 3.6 43.9 1.0
C3 A:YQY501 3.8 42.9 1.0
C12 A:YQY501 4.0 42.5 1.0
C6 A:YQY501 4.1 46.0 1.0
CD2 A:LEU215 4.1 57.2 1.0
CD1 A:ILE141 4.2 47.3 1.0
N A:VAL211 4.3 48.3 1.0
CB A:VAL211 4.5 50.0 1.0
C A:PHE209 4.7 44.3 1.0
CD1 A:LEU118 4.7 44.3 1.0
F15 A:YQY501 4.8 40.2 1.0
N A:SER212 4.8 52.2 1.0
C16 A:YQY501 4.8 44.9 1.0
C2 A:YQY501 4.9 43.0 1.0
CA A:VAL211 4.9 50.0 1.0
CG A:LEU115 4.9 54.1 1.0
C1 A:YQY501 4.9 43.6 1.0

Fluorine binding site 2 out of 3 in 4anb

Go back to Fluorine Binding Sites List in 4anb
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:F501

b:46.9
occ:1.00
 F22 A:YQY501 0.0 46.9 1.0
C10 A:YQY501 1.3 44.4 1.0
C9 A:YQY501 2.2 44.7 1.0
C11 A:YQY501 2.4 41.7 1.0
F26 A:YQY501 2.4 44.4 1.0
N A:SER212 3.0 52.2 1.0
N A:VAL211 3.1 48.3 1.0
O A:PHE209 3.4 45.2 1.0
C8 A:YQY501 3.5 45.7 1.0
CG2 A:VAL211 3.5 49.2 1.0
C12 A:YQY501 3.6 42.5 1.0
CB A:SER212 3.7 53.8 1.0
C A:GLY210 3.7 46.9 1.0
CA A:GLY210 3.8 46.3 1.0
CA A:VAL211 3.8 50.0 1.0
O A:SER212 3.9 52.5 1.0
CA A:SER212 3.9 53.5 1.0
C A:VAL211 3.9 51.7 1.0
CD2 A:LEU215 4.0 57.2 1.0
C13 A:YQY501 4.0 43.9 1.0
CB A:VAL211 4.1 50.0 1.0
CD2 A:LEU115 4.1 47.6 1.0
CB A:LEU215 4.2 57.9 1.0
C A:SER212 4.3 53.7 1.0
CG A:LEU215 4.3 58.9 1.0
C A:PHE209 4.4 44.3 1.0
N7 A:YQY501 4.6 47.7 1.0
N A:GLY210 4.7 44.8 1.0
O A:GLY210 4.7 45.0 1.0
C4 A:YQY501 4.7 48.3 1.0
OG A:SER212 4.8 53.2 1.0
CG1 A:ILE216 4.8 61.2 1.0
N A:ILE216 5.0 60.4 1.0

Fluorine binding site 3 out of 3 in 4anb

Go back to Fluorine Binding Sites List in 4anb
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:F501

b:40.2
occ:1.00
 F15 A:YQY501 0.0 40.2 1.0
C6 A:YQY501 1.3 46.0 1.0
C5 A:YQY501 2.3 48.8 1.0
C1 A:YQY501 2.3 43.6 1.0
N7 A:YQY501 2.6 47.7 1.0
OD1 A:ASP208 3.2 41.7 1.0
C4 A:YQY501 3.5 48.3 1.0
C2 A:YQY501 3.6 43.0 1.0
CD1 A:ILE141 3.6 47.3 1.0
CG2 A:ILE141 3.7 53.3 1.0
CE A:LYS97 3.8 59.4 1.0
O18 A:YQY501 3.8 45.5 1.0
CB A:ILE141 4.0 53.5 1.0
C8 A:YQY501 4.0 45.7 1.0
C3 A:YQY501 4.0 42.9 1.0
NZ A:LYS97 4.0 59.0 1.0
O A:HOH603 4.1 43.6 1.0
CD A:LYS97 4.1 58.1 1.0
CE A:MET143 4.3 39.9 1.0
SD A:MET143 4.3 50.8 1.0
CG A:ASP208 4.4 40.6 1.0
CG1 A:ILE141 4.4 51.4 1.0
CA A:ASP208 4.6 41.8 1.0
CG A:LYS97 4.6 54.7 1.0
CB A:LYS97 4.6 50.9 1.0
C16 A:YQY501 4.6 44.9 1.0
N A:ASP208 4.7 44.1 1.0
F26 A:YQY501 4.8 44.4 1.0
C13 A:YQY501 4.8 43.9 1.0
C9 A:YQY501 4.8 44.7 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 00:01:09 2024

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