Calcium in PDB 2c0i: Src Family Kinase Hck with Bound Inhibitor A-420983

All present enzymatic activity of Src Family Kinase Hck with Bound Inhibitor A-420983:
2.7.1.112;

The structure of Src Family Kinase Hck with Bound Inhibitor A-420983, PDB code: 2c0i was solved by D.W.Borhani, A.Burchat, D.J.Calderwood, G.C.Hirst, B.Li, A.Loew, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.96 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.078, 73.124, 179.485, 90.00, 95.97, 90.00
R / Rfree (%)	22.2 / 27.4

The binding sites of Calcium atom in the Src Family Kinase Hck with Bound Inhibitor A-420983 (pdb code 2c0i). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Src Family Kinase Hck with Bound Inhibitor A-420983, PDB code: 2c0i:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Src Family Kinase Hck with Bound Inhibitor A-420983


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Src Family Kinase Hck with Bound Inhibitor A-420983 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1507 b:44.6 occ:1.00 O A:HOH2166 2.2 41.0 1.0 O A:HOH2169 2.2 48.0 1.0 O A:GLU498 2.3 44.5 1.0 O A:HOH2171 2.3 47.7 1.0 OE2 B:GLU464 2.4 45.7 1.0 O A:PTR501 2.4 49.2 1.0 OE1 B:GLU464 2.6 44.9 1.0 CD B:GLU464 2.9 46.1 1.0 C A:GLU498 3.5 43.5 1.0 C A:PTR501 3.6 49.9 1.0 OE2 A:GLU498 3.9 48.0 1.0 N A:PTR501 4.2 48.2 1.0 CA A:PTR501 4.3 48.7 1.0 CD A:GLU498 4.3 47.4 1.0 CG B:GLU464 4.4 45.9 1.0 CA A:GLU498 4.4 43.6 1.0 N A:SER499 4.4 43.4 1.0 CA A:SER499 4.5 44.0 1.0 CB A:PTR501 4.5 48.2 1.0 C A:GLU502 4.6 54.6 1.0 N A:GLU502 4.6 51.2 1.0 OE2 A:GLU503 4.7 57.5 1.0 N A:GLU503 4.7 56.3 1.0 CG A:GLU498 4.7 45.2 1.0 CA A:GLU502 4.8 53.3 1.0 C A:SER499 4.8 45.0 1.0 O A:GLU502 4.8 54.9 1.0 N A:GLN500 4.9 45.5 1.0 CD A:GLU503 4.9 59.9 1.0 OE1 A:GLU498 5.0 45.6 1.0

Calcium binding site 2 out of 2 in the Src Family Kinase Hck with Bound Inhibitor A-420983


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Src Family Kinase Hck with Bound Inhibitor A-420983 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1507 b:44.4 occ:1.00 O B:PTR501 2.2 47.9 1.0 O B:HOH2088 2.3 54.2 1.0 O B:HOH2089 2.4 32.6 1.0 O B:HOH2096 2.4 52.8 1.0 O B:GLU498 2.4 41.2 1.0 OE2 A:GLU464 2.4 45.2 1.0 OE1 A:GLU464 2.4 44.1 1.0 CD A:GLU464 2.8 45.4 1.0 C B:PTR501 3.4 49.3 1.0 C B:GLU498 3.5 41.6 1.0 N B:PTR501 4.1 46.7 1.0 CA B:PTR501 4.2 47.8 1.0 CG A:GLU464 4.3 45.1 1.0 OE2 B:GLU498 4.4 48.1 1.0 CA B:GLU498 4.4 41.3 1.0 N B:SER499 4.4 42.2 1.0 C B:GLU502 4.4 54.8 1.0 N B:GLU502 4.4 51.0 1.0 CA B:SER499 4.5 42.9 1.0 CD B:GLU498 4.5 44.7 1.0 O B:GLU502 4.6 56.0 1.0 CB B:PTR501 4.6 48.1 1.0 CG B:GLU498 4.6 43.1 1.0 CA B:GLU502 4.6 53.1 1.0 C B:SER499 4.7 43.7 1.0 N B:GLU503 4.7 56.7 1.0 N B:GLN500 4.7 43.6 1.0 CB A:PRO462 4.8 52.3 1.0 CG B:GLU503 4.8 59.2 1.0

A.Burchat, D.W.Borhani, D.J.Calderwood, G.C.Hirst, B.Li, R.F.Stachlewitz. Discovery of A-770041, A Src-Family Selective Orally Active Lck Inhibitor That Prevents Organ Allograft Rejection. Bioorg.Med.Chem.Lett. V. 16 118 2006.
ISSN: ISSN 0960-894X
PubMed: 16216497
DOI: 10.1016/J.BMCL.2005.09.039