Chlorine in PDB 3kmm: Structure of Human Lck Kinase with A Small Molecule Inhibitor

All present enzymatic activity of Structure of Human Lck Kinase with A Small Molecule Inhibitor:
2.7.10.2;

The structure of Structure of Human Lck Kinase with A Small Molecule Inhibitor, PDB code: 3kmm was solved by B.J.Graves, A.Surgenor, W.Harris, I.Smith, S.Orchard, H.Flotow, E.Murray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.56 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.579, 74.160, 92.850, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 22.5

The binding sites of Chlorine atom in the Structure of Human Lck Kinase with A Small Molecule Inhibitor (pdb code 3kmm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Human Lck Kinase with A Small Molecule Inhibitor, PDB code: 3kmm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Human Lck Kinase with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Lck Kinase with A Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:27.3 occ:1.00 CL72 A:LHL1 0.0 27.3 1.0 C72 A:LHL1 1.8 21.6 1.0 C73 A:LHL1 2.7 20.3 1.0 C71 A:LHL1 2.7 19.8 1.0 N7 A:LHL1 3.0 16.8 1.0 N A:ASP382 3.4 9.4 1.0 C6 A:LHL1 3.4 16.1 1.0 O6 A:LHL1 3.5 15.1 1.0 C8 A:LHL1 3.5 14.7 1.0 O A:HOH43 3.7 21.6 1.0 CB A:ALA381 3.7 2.3 1.0 O A:HOH64 3.7 27.2 1.0 CA A:ASP382 3.8 11.0 1.0 C74 A:LHL1 4.0 16.2 1.0 C76 A:LHL1 4.1 18.2 1.0 CB A:ASP382 4.2 12.3 1.0 C A:ALA381 4.4 6.5 1.0 N5 A:LHL1 4.4 16.2 1.0 CA A:ALA381 4.5 4.4 1.0 C75 A:LHL1 4.6 16.9 1.0 OE2 A:GLU288 4.7 21.0 1.0 C9 A:LHL1 4.7 16.6 1.0 CG A:ASP382 4.7 16.3 1.0 CD1 A:LEU371 4.7 2.0 1.0 OD2 A:ASP382 5.0 16.7 1.0

Chlorine binding site 2 out of 2 in the Structure of Human Lck Kinase with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Lck Kinase with A Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:14.0 occ:1.00 CL76 A:LHL1 0.0 14.0 1.0 C76 A:LHL1 1.7 18.2 1.0 C75 A:LHL1 2.7 16.9 1.0 C71 A:LHL1 2.7 19.8 1.0 N7 A:LHL1 3.0 16.8 1.0 OG1 A:THR316 3.3 8.8 1.0 CB A:ALA271 3.3 9.5 1.0 C A:ALA271 3.5 9.3 1.0 O A:ALA271 3.5 8.8 1.0 C8 A:LHL1 3.7 14.7 1.0 N A:VAL272 3.7 9.1 1.0 C6 A:LHL1 3.7 16.1 1.0 N A:LYS273 3.8 12.9 1.0 CB A:LYS273 3.8 12.9 1.0 C A:VAL272 3.8 10.1 1.0 O A:ILE314 3.9 11.8 1.0 C74 A:LHL1 4.0 16.2 1.0 C72 A:LHL1 4.0 21.6 1.0 CA A:ALA271 4.0 9.3 1.0 CA A:VAL272 4.0 9.0 1.0 O6 A:LHL1 4.1 15.1 1.0 CG2 A:THR316 4.1 2.0 1.0 CG1 A:VAL259 4.2 22.4 1.0 CB A:THR316 4.3 3.3 1.0 O A:VAL272 4.3 8.0 1.0 CA A:LYS273 4.4 13.8 1.0 N A:THR316 4.4 4.2 1.0 C9 A:LHL1 4.4 16.6 1.0 C73 A:LHL1 4.5 20.3 1.0 N5 A:LHL1 4.6 16.2 1.0 C4 A:LHL1 4.8 17.2 1.0 C A:ILE314 4.9 12.3 1.0 CG A:LYS273 4.9 13.0 1.0 CA A:THR316 5.0 4.2 1.0

B.J.Graves, A.Surgenor, W.Harris, I.Smith, S.Orchard, H.Flotow, E.Murray. Structure of Human Lck Kinase with A Small Molecule Inhibitor To Be Published.