Calcium in PDB 2c0o: Src Family Kinase Hck with Bound Inhibitor A-770041

All present enzymatic activity of Src Family Kinase Hck with Bound Inhibitor A-770041:
2.7.1.112;

The structure of Src Family Kinase Hck with Bound Inhibitor A-770041, PDB code: 2c0o 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)	40.00 / 2.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.015, 73.176, 180.167, 90.00, 95.52, 90.00
R / Rfree (%)	20 / 27.3

The binding sites of Calcium atom in the Src Family Kinase Hck with Bound Inhibitor A-770041 (pdb code 2c0o). 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-770041, PDB code: 2c0o:
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-770041


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-770041 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1507 b:43.8 occ:1.00 O A:HOH2152 2.1 42.0 1.0 O A:HOH2155 2.2 53.0 1.0 O A:PTR501 2.3 54.2 1.0 O A:GLU498 2.3 42.6 1.0 O A:HOH2156 2.4 46.3 1.0 OE2 B:GLU464 2.6 44.5 1.0 OE1 B:GLU464 2.7 42.5 1.0 CD B:GLU464 3.0 45.6 1.0 C A:GLU498 3.4 43.1 1.0 C A:PTR501 3.4 54.0 1.0 N A:PTR501 4.0 50.4 1.0 CA A:PTR501 4.2 52.2 1.0 O B:HOH2064 4.2 68.9 1.0 N A:SER499 4.3 43.8 1.0 CA A:SER499 4.3 44.3 1.0 CA A:GLU498 4.4 43.1 1.0 N A:GLU503 4.4 63.2 1.0 C A:SER499 4.4 44.4 1.0 OE2 A:GLU498 4.4 49.4 1.0 CB A:PTR501 4.5 52.0 1.0 N A:GLU502 4.5 56.6 1.0 CG B:GLU464 4.5 48.7 1.0 CG A:GLU503 4.5 66.0 1.0 CD A:GLU498 4.6 49.7 1.0 CG A:GLU498 4.7 46.1 1.0 N A:GLN500 4.7 45.0 1.0 CA A:GLU502 4.7 58.7 1.0 C A:GLU502 4.8 60.5 1.0 O A:SER499 4.8 44.6 1.0 CB B:GLU463 4.9 54.6 1.0 O A:THR497 4.9 40.9 1.0

Calcium binding site 2 out of 2 in the Src Family Kinase Hck with Bound Inhibitor A-770041


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-770041 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1507 b:48.2 occ:1.00 OE2 A:GLU464 2.4 45.6 1.0 O B:PTR501 2.4 53.2 1.0 O B:HOH2085 2.5 42.0 1.0 O B:HOH2087 2.5 74.0 1.0 O B:GLU498 2.5 43.9 1.0 OE1 A:GLU464 2.6 44.7 1.0 CD A:GLU464 2.8 46.7 1.0 O B:HOH2088 3.0 70.6 1.0 OE2 B:GLU498 3.2 51.3 1.0 C B:PTR501 3.6 53.3 1.0 C B:GLU498 3.7 43.6 1.0 CD B:GLU498 4.2 49.4 1.0 N B:PTR501 4.4 49.4 1.0 CG A:GLU464 4.4 48.2 1.0 CA B:PTR501 4.5 51.8 1.0 N B:GLU503 4.5 62.5 1.0 CA B:GLU498 4.6 43.4 1.0 N B:SER499 4.6 44.1 1.0 N B:GLU502 4.6 55.7 1.0 OE1 B:GLU503 4.6 67.9 1.0 CA B:SER499 4.6 44.7 1.0 CA B:GLU502 4.7 58.5 1.0 C B:SER499 4.8 45.4 1.0 CB B:PTR501 4.8 51.8 1.0 CG B:GLU498 4.9 46.2 1.0 CB A:GLU463 4.9 54.1 1.0 C B:GLU502 4.9 60.1 1.0 OE1 B:GLU498 4.9 48.4 1.0 N A:GLU463 5.0 54.1 1.0 CG B:GLU503 5.0 66.1 1.0 CD B:GLU503 5.0 66.5 1.0 N B:GLN500 5.0 46.1 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