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Fluorine 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:

Magnesium (Mg) 2 atoms
Iodine (I) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 6 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1s9i

Go back to Fluorine Binding Sites List in 1s9i
Fluorine binding site 1 out of 6 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 Fluorine with other atoms in the F 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:F1001

b:32.9
occ:1.00
 F20 A:5EA1001 0.0 32.9 1.0
C15 A:5EA1001 1.3 33.0 1.0
C19 A:5EA1001 2.4 33.9 1.0
C10 A:5EA1001 2.5 32.5 1.0
N5 A:5EA1001 2.8 31.1 1.0
OD1 A:ASP212 3.2 33.5 1.0
CE A:MET147 3.5 40.4 1.0
C23 A:5EA1001 3.6 34.8 1.0
C16 A:5EA1001 3.7 33.0 1.0
CD A:LYS101 3.7 47.4 1.0
CG2 A:ILE145 3.7 43.7 1.0
CD1 A:ILE145 3.8 43.6 1.0
N8 A:5EA1001 4.1 30.0 1.0
CE A:LYS101 4.1 47.2 1.0
CB A:ILE145 4.1 43.9 1.0
C2 A:5EA1001 4.1 29.9 1.0
C21 A:5EA1001 4.1 34.1 1.0
SD A:MET147 4.3 41.7 1.0
CG A:ASP212 4.5 33.6 1.0
CB A:LYS101 4.5 48.8 1.0
CG1 A:ILE145 4.6 44.0 1.0
N A:ASP212 4.6 32.9 1.0
CA A:ASP212 4.7 33.3 1.0
CG A:LYS101 4.7 48.3 1.0
N14 A:5EA1001 4.9 30.2 1.0
C3 A:5EA1001 5.0 30.1 1.0

Fluorine binding site 2 out of 6 in 1s9i

Go back to Fluorine Binding Sites List in 1s9i
Fluorine binding site 2 out of 6 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 Fluorine with other atoms in the F 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
A:F1001

b:29.9
occ:1.00
 F1 A:5EA1001 0.0 29.9 1.0
C6 A:5EA1001 1.3 29.5 1.0
C11 A:5EA1001 2.4 29.1 1.0
C2 A:5EA1001 2.5 29.9 1.0
C16 A:5EA1001 2.8 33.0 1.0
F17 A:5EA1001 2.8 28.8 1.0
CG2 A:VAL215 2.9 38.0 1.0
N5 A:5EA1001 2.9 31.1 1.0
C10 A:5EA1001 3.0 32.5 1.0
CD2 A:LEU119 3.3 42.5 1.0
O A:PHE213 3.5 35.2 1.0
C9 A:5EA1001 3.7 29.2 1.0
C1 A:5EA1001 3.8 29.7 1.0
C21 A:5EA1001 3.8 34.1 1.0
CB A:VAL215 4.0 38.0 1.0
CD1 A:ILE145 4.0 43.6 1.0
N A:VAL215 4.1 37.3 1.0
CD1 A:LEU122 4.2 37.5 1.0
C4 A:5EA1001 4.2 29.4 1.0
C15 A:5EA1001 4.2 33.0 1.0
CD1 A:LEU219 4.3 44.2 1.0
CA A:VAL215 4.6 38.1 1.0
N A:SER216 4.7 39.4 1.0
C A:PHE213 4.7 35.0 1.0
CG A:LEU119 4.8 42.9 1.0
C23 A:5EA1001 4.8 34.8 1.0
C19 A:5EA1001 5.0 33.9 1.0

Fluorine binding site 3 out of 6 in 1s9i

Go back to Fluorine Binding Sites List in 1s9i
Fluorine binding site 3 out of 6 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 Fluorine with other atoms in the F binding site number 3 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:F1001

b:28.8
occ:1.00
 F17 A:5EA1001 0.0 28.8 1.0
C11 A:5EA1001 1.3 29.1 1.0
C9 A:5EA1001 2.4 29.2 1.0
C6 A:5EA1001 2.5 29.5 1.0
N A:SER216 2.6 39.4 1.0
F1 A:5EA1001 2.8 29.9 1.0
N A:VAL215 2.9 37.3 1.0
O A:SER216 3.3 40.8 1.0
CA A:SER216 3.4 40.0 1.0
C A:GLY214 3.5 36.7 1.0
CB A:SER216 3.5 40.0 1.0
C A:VAL215 3.5 38.6 1.0
CA A:VAL215 3.6 38.1 1.0
CA A:GLY214 3.6 36.2 1.0
C4 A:5EA1001 3.6 29.4 1.0
CG2 A:VAL215 3.7 38.0 1.0
C A:SER216 3.8 40.7 1.0
C2 A:5EA1001 3.8 29.9 1.0
CB A:VAL215 3.9 38.0 1.0
O A:PHE213 4.0 35.2 1.0
CB A:LEU219 4.0 44.7 1.0
CD1 A:LEU219 4.1 44.2 1.0
C1 A:5EA1001 4.2 29.7 1.0
CD2 A:LEU119 4.2 42.5 1.0
CD1 A:ILE220 4.4 46.0 1.0
O A:GLY214 4.5 36.7 1.0
OG A:SER216 4.5 40.0 1.0
N A:GLY214 4.7 35.6 1.0
O A:VAL215 4.7 38.8 1.0
CG A:LEU219 4.7 44.3 1.0
C A:PHE213 4.7 35.0 1.0
N5 A:5EA1001 4.9 31.1 1.0

Fluorine binding site 4 out of 6 in 1s9i

Go back to Fluorine Binding Sites List in 1s9i
Fluorine binding site 4 out of 6 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 Fluorine with other atoms in the F binding site number 4 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:F1002

b:38.9
occ:1.00
 F20 B:5EA1002 0.0 38.9 1.0
C15 B:5EA1002 1.3 38.7 1.0
C19 B:5EA1002 2.4 40.4 1.0
C10 B:5EA1002 2.5 37.7 1.0
N5 B:5EA1002 2.8 35.6 1.0
OD1 B:ASP212 3.0 47.2 1.0
CD B:LYS101 3.4 60.6 1.0
C23 B:5EA1002 3.6 41.5 1.0
C16 B:5EA1002 3.7 38.5 1.0
CG2 B:ILE145 3.8 53.9 1.0
CE B:LYS101 3.8 60.2 1.0
NZ B:LYS101 3.9 60.0 1.0
N8 B:5EA1002 4.0 33.8 1.0
CE B:MET147 4.0 51.9 1.0
C21 B:5EA1002 4.1 40.2 1.0
C2 B:5EA1002 4.2 33.9 1.0
CG B:ASP212 4.2 46.3 1.0
SD B:MET147 4.3 52.0 1.0
CG B:LYS101 4.3 60.6 1.0
CB B:ILE145 4.4 54.1 1.0
CB B:LYS101 4.4 60.5 1.0
CA B:ASP212 4.7 45.8 1.0
N14 B:5EA1002 4.8 33.6 1.0
SG B:CYS211 4.8 44.0 1.0
CD1 B:ILE145 4.8 54.2 1.0
C3 B:5EA1002 4.9 33.6 1.0
N B:ASP212 4.9 45.1 1.0
CB B:ASP212 4.9 45.9 1.0

Fluorine binding site 5 out of 6 in 1s9i

Go back to Fluorine Binding Sites List in 1s9i
Fluorine binding site 5 out of 6 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 Fluorine with other atoms in the F binding site number 5 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:F1002

b:33.1
occ:1.00
 F1 B:5EA1002 0.0 33.1 1.0
C6 B:5EA1002 1.3 33.5 1.0
C11 B:5EA1002 2.5 33.3 1.0
C2 B:5EA1002 2.5 33.9 1.0
C16 B:5EA1002 2.6 38.5 1.0
F17 B:5EA1002 2.8 33.7 1.0
N5 B:5EA1002 2.9 35.6 1.0
C10 B:5EA1002 3.0 37.7 1.0
CD2 B:LEU119 3.2 54.6 1.0
CG2 B:VAL215 3.3 53.1 1.0
O B:PHE213 3.4 48.2 1.0
CD1 B:LEU122 3.6 49.3 1.0
C21 B:5EA1002 3.7 40.2 1.0
C9 B:5EA1002 3.7 33.0 1.0
C1 B:5EA1002 3.8 33.4 1.0
C4 B:5EA1002 4.2 33.1 1.0
C15 B:5EA1002 4.3 38.7 1.0
CD1 B:LEU219 4.4 64.2 1.0
N B:VAL215 4.4 52.1 1.0
C B:PHE213 4.6 48.2 1.0
CG B:LEU119 4.6 54.8 1.0
CG B:LEU122 4.6 49.4 1.0
CB B:VAL215 4.7 53.2 1.0
C23 B:5EA1002 4.7 41.5 1.0
N B:SER216 5.0 55.0 1.0
CD2 B:LEU122 5.0 49.2 1.0
C19 B:5EA1002 5.0 40.4 1.0

Fluorine binding site 6 out of 6 in 1s9i

Go back to Fluorine Binding Sites List in 1s9i
Fluorine binding site 6 out of 6 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 Fluorine with other atoms in the F binding site number 6 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:F1002

b:33.7
occ:1.00
 F17 B:5EA1002 0.0 33.7 1.0
C11 B:5EA1002 1.3 33.3 1.0
C9 B:5EA1002 2.4 33.0 1.0
C6 B:5EA1002 2.5 33.5 1.0
N B:SER216 2.7 55.0 1.0
F1 B:5EA1002 2.8 33.1 1.0
N B:VAL215 2.9 52.1 1.0
CB B:SER216 3.3 55.9 1.0
CG2 B:VAL215 3.3 53.1 1.0
CA B:SER216 3.4 56.0 1.0
C B:GLY214 3.5 51.2 1.0
O B:PHE213 3.5 48.2 1.0
CA B:GLY214 3.5 50.4 1.0
C B:VAL215 3.6 54.0 1.0
C4 B:5EA1002 3.7 33.1 1.0
CA B:VAL215 3.7 53.2 1.0
O B:SER216 3.7 57.0 1.0
C2 B:5EA1002 3.8 33.9 1.0
CD1 B:LEU219 3.8 64.2 1.0
C B:SER216 4.0 56.8 1.0
CB B:VAL215 4.1 53.2 1.0
C1 B:5EA1002 4.2 33.4 1.0
CB B:LEU219 4.2 63.5 1.0
C B:PHE213 4.3 48.2 1.0
OG B:SER216 4.4 56.0 1.0
N B:GLY214 4.4 49.2 1.0
CD2 B:LEU119 4.4 54.6 1.0
O B:GLY214 4.5 51.2 1.0
CG B:LEU219 4.7 63.8 1.0
O B:VAL215 4.8 54.2 1.0
N5 B:5EA1002 5.0 35.6 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: Wed Jul 31 12:50:13 2024

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