Fluorine in PDB 4i5h: Crystal Structure of A Double Mutant Rat ERK2 Complexed with A Type II Quinazoline Inhibitor

All present enzymatic activity of Crystal Structure of A Double Mutant Rat ERK2 Complexed with A Type II Quinazoline Inhibitor:
2.7.11.24;

The structure of Crystal Structure of A Double Mutant Rat ERK2 Complexed with A Type II Quinazoline Inhibitor, PDB code: 4i5h was solved by S.B.Hari, D.J.Maly, E.A.Merritt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.46 / 1.90
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	77.240, 77.240, 121.791, 90.00, 90.00, 120.00
R / Rfree (%)	21.8 / 25.7

The binding sites of Fluorine atom in the Crystal Structure of A Double Mutant Rat ERK2 Complexed with A Type II Quinazoline Inhibitor (pdb code 4i5h). 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 Structure of A Double Mutant Rat ERK2 Complexed with A Type II Quinazoline Inhibitor, PDB code: 4i5h:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of A Double Mutant Rat ERK2 Complexed with A Type II Quinazoline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of A Double Mutant Rat ERK2 Complexed with A Type II Quinazoline Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:34.8 occ:1.00 FBF A:G17401 0.0 34.8 1.0 CBE A:G17401 1.3 33.9 1.0 FBH A:G17401 2.1 34.7 1.0 FBG A:G17401 2.2 31.6 1.0 CAW A:G17401 2.3 28.4 1.0 CAV A:G17401 2.8 29.1 1.0 CAX A:G17401 3.4 28.8 1.0 CD2 A:HIS145 3.6 24.0 1.0 CG2 A:ILE163 3.7 26.0 1.0 NE2 A:HIS145 3.9 25.4 1.0 C A:LEU164 4.1 31.1 1.0 N A:ASP165 4.1 30.5 1.0 CAU A:G17401 4.1 28.3 1.0 O A:ILE163 4.3 29.3 1.0 CG2 A:ILE81 4.3 26.7 1.0 O A:LEU164 4.3 29.0 1.0 CB A:ASP165 4.3 30.3 1.0 CD1 A:ILE138 4.4 26.4 1.0 CA A:LEU164 4.5 31.2 1.0 C A:ILE163 4.5 28.9 1.0 N A:LEU164 4.5 29.8 1.0 CAY A:G17401 4.5 26.6 1.0 CB A:ILE163 4.7 26.4 1.0 CG A:HIS145 4.8 23.7 1.0 CA A:ASP165 4.8 31.5 1.0 CAZ A:G17401 4.8 29.3 1.0 OBA A:G17401 4.9 31.3 1.0 O A:HOH551 4.9 29.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of A Double Mutant Rat ERK2 Complexed with A Type II Quinazoline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of A Double Mutant Rat ERK2 Complexed with A Type II Quinazoline Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:31.6 occ:1.00 FBG A:G17401 0.0 31.6 1.0 CBE A:G17401 1.4 33.9 1.0 FBH A:G17401 2.0 34.7 1.0 FBF A:G17401 2.2 34.8 1.0 CAW A:G17401 2.4 28.4 1.0 CAX A:G17401 2.7 28.8 1.0 CAV A:G17401 3.7 29.1 1.0 O A:HOH551 3.8 29.4 1.0 CD2 A:HIS145 4.1 24.0 1.0 CAY A:G17401 4.1 26.6 1.0 CD1 A:ILE138 4.2 26.4 1.0 CG2 A:ILE72 4.2 35.3 1.0 CE2 A:PHE76 4.5 38.6 1.0 CG2 A:ILE138 4.7 26.1 1.0 NE2 A:HIS145 4.8 25.4 1.0 CG A:HIS145 4.8 23.7 1.0 CD1 A:ILE72 4.8 36.5 1.0 CG1 A:ILE138 4.8 25.8 1.0 CD2 A:PHE76 4.8 39.2 1.0 CAU A:G17401 4.9 28.3 1.0 CG1 A:VAL143 5.0 31.5 1.0 CAZ A:G17401 5.0 29.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of A Double Mutant Rat ERK2 Complexed with A Type II Quinazoline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of A Double Mutant Rat ERK2 Complexed with A Type II Quinazoline Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:34.7 occ:1.00 FBH A:G17401 0.0 34.7 1.0 CBE A:G17401 1.2 33.9 1.0 FBG A:G17401 2.0 31.6 1.0 FBF A:G17401 2.1 34.8 1.0 CAW A:G17401 2.3 28.4 1.0 CAV A:G17401 3.0 29.1 1.0 CAX A:G17401 3.2 28.8 1.0 CG2 A:ILE81 3.5 26.7 1.0 CD2 A:PHE76 3.9 39.2 1.0 CG2 A:ILE72 3.9 35.3 1.0 CE2 A:PHE76 4.2 38.6 1.0 CAU A:G17401 4.4 28.3 1.0 CAY A:G17401 4.5 26.6 1.0 CD1 A:ILE138 4.6 26.4 1.0 CD2 A:LEU73 4.7 39.5 1.0 CB A:ILE81 4.9 26.0 1.0 CAZ A:G17401 4.9 29.3 1.0 CD1 A:ILE81 4.9 27.9 1.0 CG1 A:ILE138 5.0 25.8 1.0

S.B.Hari, E.A.Merritt, D.J.Maly. Sequence Determinants of A Specific Inactive Protein Kinase Conformation. Chem.Biol. V. 20 806 2013.
ISSN: ISSN 1074-5521
PubMed: 23790491
DOI: 10.1016/J.CHEMBIOL.2013.05.005