Chlorine in PDB 4b9d: Crystal Structure of Human Nima-Related Kinase 1 (NEK1) with Inhibitor.

All present enzymatic activity of Crystal Structure of Human Nima-Related Kinase 1 (NEK1) with Inhibitor.:
2.7.11.1;

The structure of Crystal Structure of Human Nima-Related Kinase 1 (NEK1) with Inhibitor., PDB code: 4b9d was solved by J.M.Elkins, T.D.M.Hanchuk, D.V.Lovato, F.L.Basei, G.V.Meirelles, J.Kobarg, M.Szklarz, M.Vollmar, P.Mahajan, P.Rellos, Y.Zhang, T.Krojer, A.C.W.Pike, P.Canning, F.Von Delft, J.Raynor, C.Bountra, C.Arrowsmith, A.Edwards, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.22 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.360, 93.660, 164.960, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 22.2

The binding sites of Chlorine atom in the Crystal Structure of Human Nima-Related Kinase 1 (NEK1) with Inhibitor. (pdb code 4b9d). 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 Human Nima-Related Kinase 1 (NEK1) with Inhibitor., PDB code: 4b9d:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Human Nima-Related Kinase 1 (NEK1) with Inhibitor.


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 Human Nima-Related Kinase 1 (NEK1) with Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1286 b:41.1 occ:1.00 NH1 A:ARG244 3.2 52.1 1.0 N A:ARG244 3.4 32.0 1.0 CG A:ARG244 3.6 41.7 1.0 CB A:ARG244 3.6 38.6 1.0 CD A:PRO243 3.8 31.7 1.0 CG A:PRO243 3.8 30.7 1.0 N A:PRO243 3.9 31.6 1.0 CB A:ASN242 3.9 38.8 1.0 CD A:ARG244 4.0 46.3 1.0 CA A:ARG244 4.1 34.5 1.0 C A:ASN242 4.2 33.0 1.0 CB A:PRO243 4.3 29.8 1.0 CZ A:ARG244 4.3 50.5 1.0 CA A:ASN242 4.4 35.7 1.0 C A:PRO243 4.4 30.0 1.0 CA A:PRO243 4.5 29.9 1.0 CG A:ASN242 4.5 44.0 1.0 NE A:ARG244 4.6 47.7 1.0 OD1 A:ASN242 4.7 47.7 1.0 O A:ASN242 4.9 31.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Human Nima-Related Kinase 1 (NEK1) with Inhibitor.


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 Human Nima-Related Kinase 1 (NEK1) with Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1287 b:15.2 occ:1.00 ND1 A:HIS120 3.1 16.7 1.0 ND2 A:ASN182 3.2 18.0 1.0 N A:VAL249 3.3 20.9 1.0 CA A:SER248 3.6 21.8 1.0 CB A:SER248 3.7 22.3 1.0 CE1 A:HIS120 3.8 16.7 1.0 CG1 A:VAL249 3.9 22.1 1.0 C A:SER248 4.0 21.4 1.0 CD1 A:ILE186 4.1 19.8 1.0 CG A:HIS120 4.1 16.1 1.0 CG A:ASN182 4.2 18.0 1.0 CB A:ASN182 4.2 16.0 1.0 CG1 A:ILE186 4.2 19.7 1.0 CB A:VAL249 4.4 22.2 1.0 CA A:VAL249 4.4 21.4 1.0 ND2 A:ASN250 4.5 30.7 1.0 CB A:HIS120 4.5 16.5 1.0 CE A:LYS183 4.7 21.6 1.0 O A:ASN182 4.8 14.8 1.0 CD A:LYS183 4.8 20.7 1.0 OG A:SER248 4.9 23.2 1.0 N A:SER248 4.9 22.7 1.0 NE2 A:HIS120 5.0 16.1 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human Nima-Related Kinase 1 (NEK1) with Inhibitor.


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 Human Nima-Related Kinase 1 (NEK1) with Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1286 b:23.1 occ:1.00 ND1 B:HIS120 3.0 16.3 1.0 ND2 B:ASN182 3.1 17.3 1.0 N B:VAL249 3.1 21.5 1.0 O B:HOH2120 3.3 35.3 1.0 CA B:SER248 3.5 23.3 1.0 CB B:SER248 3.6 24.5 1.0 CE1 B:HIS120 3.7 16.1 1.0 CG1 B:VAL249 3.8 21.2 1.0 C B:SER248 3.8 23.2 1.0 CD1 B:ILE186 3.9 16.5 1.0 CG B:HIS120 4.1 15.1 1.0 CG B:ASN182 4.1 17.2 1.0 CB B:ASN182 4.1 16.4 1.0 CG1 B:ILE186 4.2 17.0 1.0 CB B:VAL249 4.2 20.9 1.0 CA B:VAL249 4.2 21.4 1.0 CB B:HIS120 4.4 15.3 1.0 ND2 B:ASN250 4.5 25.7 1.0 O B:ASN182 4.6 16.1 1.0 OG B:SER248 4.8 24.4 1.0 N B:SER248 4.8 24.5 1.0 NE2 B:HIS120 4.9 15.7 1.0 CE B:LYS183 4.9 20.1 1.0 C B:ASN182 4.9 16.6 1.0 CD B:LYS183 4.9 19.7 1.0

J.M.Elkins, T.D.M.Hanchuk, D.V.Lovato, F.L.Basei, G.V.Meirelles, J.Kobarg, M.Szklarz, M.Vollmar, P.Mahajan, P.Rellos, Y.Zhang, T.Krojer, A.C.W.Pike, P.Canning, F.Von Delft, J.Raynor, C.Bountra, C.Arrowsmith, A.Edwards, S.Knapp. Crystal Structure of Human Nima-Related Kinase 1 (NEK1) with Inhibitor. To Be Published.