Chlorine in PDB 4agu: Crystal Structure of the Human CDKL1 Kinase Domain

The structure of Crystal Structure of the Human CDKL1 Kinase Domain, PDB code: 4agu was solved by P.Canning, T.D.Sharpe, C.Allerston, P.Savitsky, A.C.W.Pike, J.R.C.Muniz, A.Chaikuad, K.Kuo, N.Burgess-Brown, V.Ayinampudi, Y.Zhang, C.Thangaratnarajah, E.Ugochukwu, M.Vollmar, T.Krojer, J.Weigelt, C.H.Arrowsmith, A.M.Edwards, C.Bountra, F.Von Delft, S.Knapp, A.Bullock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.78 / 2.40
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	123.980, 123.980, 49.310, 90.00, 90.00, 120.00
R / Rfree (%)	18.7 / 22.6

The binding sites of Chlorine atom in the Crystal Structure of the Human CDKL1 Kinase Domain (pdb code 4agu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Human CDKL1 Kinase Domain, PDB code: 4agu:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Human CDKL1 Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Human CDKL1 Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl500 b:83.4 occ:1.00 CL1 A:D15500 0.0 83.4 1.0 CAY A:D15500 1.7 75.8 1.0 CAO A:D15500 2.7 70.1 1.0 CAI A:D15500 2.7 77.0 1.0 O A:GLY16 3.5 70.7 1.0 C A:GLY16 3.6 71.1 1.0 N A:GLY16 3.7 71.0 1.0 CA A:GLY16 3.8 70.7 1.0 CE1 A:TYR15 3.9 79.7 1.0 CG A:LYS33 3.9 51.1 1.0 CD A:LYS33 4.0 53.4 1.0 CBB A:D15500 4.0 67.9 1.0 CAH A:D15500 4.0 75.6 1.0 CD1 A:TYR15 4.1 78.6 1.0 N A:VAL17 4.1 65.0 1.0 CE A:LYS33 4.2 50.3 1.0 CA A:GLY13 4.3 77.3 1.0 CZ A:TYR15 4.3 83.2 1.0 N A:GLY13 4.4 79.2 1.0 CAL A:D15500 4.5 71.7 1.0 CG2 A:VAL18 4.5 53.1 1.0 CG A:TYR15 4.5 76.1 1.0 C A:TYR15 4.6 77.3 1.0 NZ A:LYS33 4.7 50.1 1.0 CE2 A:TYR15 4.7 73.1 1.0 CA A:VAL17 4.8 64.3 1.0 OH A:TYR15 4.8 82.5 1.0 CD2 A:TYR15 4.8 74.8 1.0 C A:GLY13 4.9 83.2 1.0 C A:VAL17 4.9 64.9 1.0 N A:TYR15 4.9 75.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Human CDKL1 Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Human CDKL1 Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl500 b:98.0 occ:1.00 CL1 B:D15500 0.0 98.0 1.0 CAY B:D15500 1.7 91.0 1.0 CAI B:D15500 2.7 91.1 1.0 CAO B:D15500 2.7 85.0 1.0 CD B:LYS33 3.8 63.0 1.0 O B:GLY16 3.8 81.1 1.0 N B:GLY16 3.8 80.0 1.0 C B:GLY16 3.8 82.4 1.0 CG B:LYS33 3.9 62.1 1.0 CA B:GLY16 4.0 80.8 1.0 CE B:LYS33 4.0 60.2 1.0 CBB B:D15500 4.0 82.4 1.0 CAH B:D15500 4.0 89.8 1.0 NZ B:LYS33 4.3 74.5 1.0 CA B:GLY13 4.4 84.8 1.0 N B:VAL17 4.5 78.0 1.0 CAL B:D15500 4.5 85.6 1.0 C B:TYR15 4.6 86.0 1.0 N B:GLY13 4.6 86.9 1.0 CG2 B:VAL18 4.7 64.3 1.0 O B:HOH2106 4.8 69.3 1.0 N B:TYR15 4.9 82.8 1.0 C B:GLY13 5.0 91.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Human CDKL1 Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Human CDKL1 Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl500 b:82.7 occ:1.00 CL1 C:D15500 0.0 82.7 1.0 CAY C:D15500 1.7 75.7 1.0 CAO C:D15500 2.7 71.1 1.0 CAI C:D15500 2.7 76.6 1.0 O C:GLY16 3.4 81.3 1.0 C C:GLY16 3.5 81.5 1.0 N C:GLY16 3.7 82.7 1.0 CA C:GLY16 3.8 82.0 1.0 CG C:LYS33 4.0 58.4 1.0 CD C:LYS33 4.0 56.0 1.0 CBB C:D15500 4.0 68.9 1.0 CAH C:D15500 4.0 74.9 1.0 N C:VAL17 4.1 74.4 1.0 CE C:LYS33 4.2 59.7 1.0 CA C:GLY13 4.3 88.3 1.0 N C:GLY13 4.4 89.6 1.0 CAL C:D15500 4.5 71.5 1.0 CG2 C:VAL18 4.5 60.1 1.0 C C:TYR15 4.6 88.9 1.0 NZ C:LYS33 4.7 64.9 1.0 CA C:VAL17 4.8 72.5 1.0 C C:VAL17 4.9 73.5 1.0 C C:GLY13 4.9 94.0 1.0 N C:TYR15 5.0 87.3 1.0

P.Canning, T.D.Sharpe, C.Allerston, P.Savitsky, A.C.W.Pike, J.R.C.Muniz, A.Chaikuad, K.Kuo, N.Burgess-Brown, V.Ayinampudi, Y.Zhang, C.Thangaratnarajah, E.Ugochukwu, M.Vollmar, T.Krojer, J.Weigelt, C.H.Arrowsmith, A.M.Edwards, C.Bountra, F.Von Delft, S.Knapp, A.Bullock. Crystal Structure of the Human CDKL1 Kinase Domain To Be Published.