Fluorine in PDB 4aaa: Crystal Structure of the Human CDKL2 Kinase Domain

All present enzymatic activity of Crystal Structure of the Human CDKL2 Kinase Domain:
2.7.11.22;

The structure of Crystal Structure of the Human CDKL2 Kinase Domain, PDB code: 4aaa was solved by P.Canning, M.Vollmar, C.D.O.Cooper, P.Mahajan, N.Daga, G.Berridge, N.Burgess-Brown, J.R.C.Muniz, T.Krojer, F.Von Delft, J.Weigelt, C.H.Arrowsmith, A.M.Edwards, C.Bountra, A.Bullock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.78 / 1.53
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.819, 70.220, 83.660, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 20.8

The binding sites of Fluorine atom in the Crystal Structure of the Human CDKL2 Kinase Domain (pdb code 4aaa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Human CDKL2 Kinase Domain, PDB code: 4aaa:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Human CDKL2 Kinase Domain


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 the Human CDKL2 Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:22.7 occ:1.00 FAF A:DKI500 0.0 22.7 1.0 CAU A:DKI500 1.3 20.4 1.0 CAZ A:DKI500 2.3 16.7 1.0 CAI A:DKI500 2.4 20.9 1.0 NAQ A:DKI500 2.8 16.3 1.0 CAS A:DKI500 3.0 15.0 1.0 SAE A:DKI500 3.1 18.8 1.0 CG1 A:VAL18 3.3 23.1 1.0 CAV A:DKI500 3.5 14.6 1.0 CAH A:DKI500 3.6 18.6 1.0 CG2 A:VAL18 3.6 22.8 1.0 C1 A:EDO501 4.0 34.5 1.0 CB A:VAL18 4.0 19.6 1.0 CAJ A:DKI500 4.1 19.9 1.0 NBA A:DKI500 4.2 11.9 1.0 O1 A:EDO501 4.7 43.3 1.0 FAG A:DKI500 4.7 19.7 1.0 CB A:ALA31 4.9 15.1 1.0 NAP A:DKI500 4.9 12.4 1.0 C2 A:EDO501 4.9 27.6 1.0 CB A:LYS33 4.9 30.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Human CDKL2 Kinase Domain


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 the Human CDKL2 Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:19.7 occ:1.00 FAG A:DKI500 0.0 19.7 1.0 CAV A:DKI500 1.4 14.6 1.0 CAJ A:DKI500 2.3 19.9 1.0 CAZ A:DKI500 2.4 16.7 1.0 NAQ A:DKI500 2.8 16.3 1.0 SG A:CYS143 3.1 17.5 1.0 CE2 A:TYR15 3.2 20.9 1.0 O A:GLU130 3.4 14.8 1.0 CAU A:DKI500 3.6 20.4 1.0 CAH A:DKI500 3.6 18.6 1.0 CD2 A:TYR15 3.8 22.4 1.0 CAS A:DKI500 3.8 15.0 1.0 CA A:ASN131 3.8 12.6 1.0 CD2 A:LEU133 3.9 14.9 1.0 CB A:ASN131 4.0 16.1 1.0 CZ A:TYR15 4.0 20.7 1.0 CAI A:DKI500 4.1 20.9 1.0 OH A:TYR15 4.1 19.4 1.0 C A:GLU130 4.3 15.0 1.0 NAP A:DKI500 4.3 12.4 1.0 NBA A:DKI500 4.5 11.9 1.0 N A:ASN131 4.5 11.8 1.0 FAF A:DKI500 4.7 22.7 1.0 SAE A:DKI500 4.7 18.8 1.0 CG A:LEU133 4.8 12.6 1.0 CB A:CYS143 4.8 17.5 1.0 C A:ASN131 4.8 12.7 1.0 CG A:TYR15 4.9 21.9 1.0 CD1 A:LEU133 4.9 13.1 1.0 CB A:ASP144 5.0 20.0 1.0 O A:HOH2153 5.0 32.7 1.0

P.Canning, A.Bullock. Crystal Structure of the Human CDKL2 Kinase Domain To Be Published.