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Iodine in PDB 1s9i: X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp

Enzymatic activity of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp

All present enzymatic activity of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp:
2.7.1.37;

Protein crystallography data

The structure of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp, PDB code: 1s9i was solved by J.F.Ohren, H.Chen, A.Pavlovsky, C.Whitehead, C.Yan, P.Mcconnell, A.Delaney, D.T.Dudley, J.Sebolt-Leopold, C.A.Hasemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 14.40 / 3.20
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 161.888, 161.888, 122.986, 90.00, 90.00, 120.00
R / Rfree (%) 29 / 36.4

Other elements in 1s9i:

The structure of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp also contains other interesting chemical elements:

Fluorine (F) 6 atoms
Magnesium (Mg) 2 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp (pdb code 1s9i). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp, PDB code: 1s9i:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in 1s9i

Go back to Iodine Binding Sites List in 1s9i
Iodine binding site 1 out of 2 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1001

b:38.2
occ:1.00
 I1 A:5EA1001 0.0 38.2 1.0
C23 A:5EA1001 2.1 34.8 1.0
C19 A:5EA1001 3.0 33.9 1.0
C21 A:5EA1001 3.0 34.1 1.0
O A:VAL131 3.2 34.5 1.0
CD2 A:LEU122 3.6 37.9 1.0
CE2 A:PHE213 3.8 33.5 1.0
CZ A:PHE213 3.8 33.9 1.0
O A:GLY132 4.0 36.8 1.0
C A:VAL131 4.1 34.3 1.0
CB A:VAL131 4.1 33.4 1.0
CB A:CYS211 4.2 32.3 1.0
C15 A:5EA1001 4.3 33.0 1.0
C16 A:5EA1001 4.4 33.0 1.0
CA A:CYS211 4.4 32.3 1.0
O A:LEU210 4.5 31.8 1.0
CA A:VAL131 4.5 33.6 1.0
C A:GLY132 4.7 36.8 1.0
CG1 A:VAL131 4.8 33.5 1.0
CB A:PHE133 4.8 38.6 1.0
N A:VAL131 4.8 32.8 1.0
CB A:MET147 4.9 41.3 1.0
CD2 A:PHE213 4.9 33.2 1.0
CG2 A:ILE130 4.9 31.3 1.0
CE1 A:PHE213 4.9 33.7 1.0
C10 A:5EA1001 4.9 32.5 1.0
CG A:LEU122 5.0 37.5 1.0

Iodine binding site 2 out of 2 in 1s9i

Go back to Iodine Binding Sites List in 1s9i
Iodine binding site 2 out of 2 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 2 (MEK2)in A Complex with Ligand and Mgatp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I1002

b:46.3
occ:1.00
 I1 B:5EA1002 0.0 46.3 1.0
C23 B:5EA1002 2.1 41.5 1.0
C19 B:5EA1002 3.0 40.4 1.0
C21 B:5EA1002 3.0 40.2 1.0
O B:VAL131 3.2 41.4 1.0
CD2 B:LEU122 3.7 49.2 1.0
CB B:VAL131 3.8 41.2 1.0
CG1 B:VAL131 3.8 41.3 1.0
C B:VAL131 3.9 41.5 1.0
CZ B:PHE213 4.2 46.0 1.0
CA B:VAL131 4.3 41.2 1.0
CE2 B:PHE213 4.3 46.0 1.0
C15 B:5EA1002 4.3 38.7 1.0
C16 B:5EA1002 4.4 38.5 1.0
CB B:PHE133 4.5 43.6 1.0
O B:GLY132 4.5 42.7 1.0
N B:VAL131 4.6 41.0 1.0
C B:GLY132 4.7 42.8 1.0
SD B:MET147 4.7 52.0 1.0
CB B:MET147 4.8 51.3 1.0
CG2 B:ILE130 4.9 40.2 1.0
N B:PHE133 4.9 43.3 1.0
N B:GLY132 4.9 41.8 1.0
CA B:PHE133 4.9 43.7 1.0
SG B:CYS211 4.9 44.0 1.0
C10 B:5EA1002 4.9 37.7 1.0
N B:ASP212 4.9 45.1 1.0

Reference:

J.F.Ohren, H.Chen, A.Pavlovsky, C.Whitehead, E.Zhang, P.Kuffa, C.Yan, P.Mcconnell, C.Spessard, C.Banotai, W.T.Mueller, A.Delaney, C.Omer, J.Sebolt-Leopold, D.T.Dudley, I.K.Leung, C.Flamme, J.Warmus, M.Kaufman, S.Barrett, H.Tecle, C.A.Hasemann. Structures of Human Map Kinase Kinase 1 (MEK1) and MEK2 Describe Novel Noncompetitive Kinase Inhibition. Nat.Struct.Mol.Biol. V. 11 1192 2004.
ISSN: ISSN 1545-9993
PubMed: 15543157
DOI: 10.1038/NSMB859
Page generated: Sun Aug 11 12:47:26 2024

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