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Iodine 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:

Fluorine (F) 3 atoms
Magnesium (Mg) 1 atom

Iodine Binding Sites:

The binding sites of Iodine 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 Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs., PDB code: 4an9:

Iodine binding site 1 out of 1 in 4an9

Go back to Iodine Binding Sites List in 4an9
Iodine binding site 1 out of 1 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 Iodine with other atoms in the I 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:I1384

b:52.5
occ:1.00
 I1 A:2P71384 0.0 52.5 1.0
C2 A:2P71384 2.1 46.4 1.0
C3 A:2P71384 3.1 44.4 1.0
C7 A:2P71384 3.1 46.9 1.0
O A:VAL127 3.8 42.9 1.0
CE1 A:PHE209 3.9 44.9 1.0
CB A:VAL127 4.1 41.1 1.0
CB A:CYS207 4.1 40.6 1.0
C A:VAL127 4.2 43.5 1.0
CZ A:PHE209 4.2 43.3 1.0
CD1 A:LEU118 4.4 35.0 1.0
C4 A:2P71384 4.4 47.2 1.0
CE A:MET143 4.4 41.7 1.0
C6 A:2P71384 4.4 47.9 1.0
CB A:MET143 4.5 43.6 1.0
CA A:VAL127 4.6 41.8 1.0
CA A:CYS207 4.6 40.2 1.0
CG1 A:VAL127 4.8 39.1 1.0
C A:GLY128 4.9 49.0 1.0
SD A:MET143 4.9 43.3 1.0
N A:VAL127 4.9 41.0 1.0
CD2 A:LEU118 4.9 43.0 1.0
O A:LEU206 4.9 39.2 1.0
O A:GLY128 4.9 49.1 1.0
CG2 A:ILE126 4.9 34.5 1.0
N A:GLY128 5.0 45.2 1.0
CD1 A:PHE209 5.0 41.8 1.0
C5 A:2P71384 5.0 47.5 1.0
N A:PHE129 5.0 50.2 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: Sun Aug 11 17:22:26 2024

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