Chlorine in PDB 2h8h: Src Kinase in Complex with A Quinazoline Inhibitor

All present enzymatic activity of Src Kinase in Complex with A Quinazoline Inhibitor:
2.7.10.2;

The structure of Src Kinase in Complex with A Quinazoline Inhibitor, PDB code: 2h8h was solved by L.R.Otterbein, R.Norman, R.A.Pauptit, S.Rowsell, J.Breed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.67 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.806, 72.467, 171.566, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 27.2

The binding sites of Chlorine atom in the Src Kinase in Complex with A Quinazoline Inhibitor (pdb code 2h8h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Src Kinase in Complex with A Quinazoline Inhibitor, PDB code: 2h8h:

Chlorine binding site 1 out of 1 in the Src Kinase in Complex with A Quinazoline Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Src Kinase in Complex with A Quinazoline Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl534 b:33.8 occ:1.00 CL3 A:H8H534 0.0 33.8 1.0 C30 A:H8H534 1.7 31.4 1.0 C29 A:H8H534 2.7 30.9 1.0 C22 A:H8H534 2.8 30.4 1.0 N21 A:H8H534 3.0 30.7 1.0 C14 A:H8H534 3.8 38.5 1.0 OD1 A:ASN391 3.8 36.3 1.0 C28 A:H8H534 4.0 30.9 1.0 CB A:ALA403 4.0 35.4 1.0 C23 A:H8H534 4.0 32.6 1.0 C20 A:H8H534 4.2 32.0 1.0 CD2 A:LEU393 4.2 35.6 1.0 O12 A:H8H534 4.2 34.3 1.0 O A:ALA390 4.3 32.4 1.0 CD1 A:LEU393 4.3 33.7 1.0 C27 A:H8H534 4.5 31.2 1.0 CG A:LEU393 4.5 33.3 1.0 CA A:ASN391 4.7 31.4 1.0 C13 A:H8H534 4.7 35.9 1.0 CB A:ASP404 4.8 42.3 1.0 C15 A:H8H534 4.8 39.9 1.0 N32 A:H8H534 4.8 28.9 1.0 CG A:ASN391 4.9 33.6 1.0 NZ A:LYS295 4.9 39.7 1.0

L.F.Hennequin, J.Allen, J.Breed, J.Curwen, M.Fennell, T.P.Green, C.Lambert-Van Der Brempt, R.Morgentin, R.A.Norman, A.Olivier, L.Otterbein, P.A.Ple, N.Warin, G.Costello. N-(5-Chloro-1,3-Benzodioxol-4-Yl)-7-[2-(4-Methylpiperazin-1- Yl)Ethoxy]-5- (Tetrahydro-2H-Pyran-4-Yloxy)Quinazolin-4-Amine, A Novel, Highly Selective, Orally Available, Dual-Specific C-Src/Abl Kinase Inhibitor. J.Med.Chem. V. 49 6465 2006.
ISSN: ISSN 0022-2623
PubMed: 17064066
DOI: 10.1021/JM060434Q