Calcium in PDB 2c0t: Src Family Kinase Hck with Bound Inhibitor A-641359

All present enzymatic activity of Src Family Kinase Hck with Bound Inhibitor A-641359:
2.7.1.112;

The structure of Src Family Kinase Hck with Bound Inhibitor A-641359, PDB code: 2c0t 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)	20.00 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.861, 72.909, 180.002, 90.00, 95.87, 90.00
R / Rfree (%)	19.4 / 25.3

The binding sites of Calcium atom in the Src Family Kinase Hck with Bound Inhibitor A-641359 (pdb code 2c0t). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Src Family Kinase Hck with Bound Inhibitor A-641359, PDB code: 2c0t:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Src Family Kinase Hck with Bound Inhibitor A-641359


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-641359 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1507 b:52.4 occ:1.00 O A:HOH2119 2.1 60.5 1.0 O A:HOH2125 2.2 43.5 1.0 O A:GLU498 2.2 58.2 1.0 O A:HOH2123 2.2 60.1 1.0 OE2 B:GLU464 2.4 55.4 1.0 O A:PTR501 2.5 66.7 1.0 OE1 B:GLU464 2.8 52.7 1.0 CD B:GLU464 2.9 54.6 1.0 C A:GLU498 3.4 57.5 1.0 C A:PTR501 3.7 67.2 1.0 OE2 A:GLU498 4.0 66.3 1.0 N A:PTR501 4.1 63.4 1.0 O A:HOH2126 4.2 61.7 1.0 N A:SER499 4.2 57.7 1.0 CA A:PTR501 4.3 65.4 1.0 CA A:SER499 4.3 59.1 1.0 CA A:GLU498 4.3 57.5 1.0 CG B:GLU464 4.4 54.8 1.0 CD A:GLU498 4.4 65.4 1.0 CG A:GLU498 4.5 61.7 1.0 CB A:PTR501 4.5 65.4 1.0 C A:SER499 4.6 59.3 1.0 N A:GLN500 4.7 60.2 1.0 N A:GLU502 4.7 69.3 1.0 C A:GLU502 4.9 73.8 1.0 O A:GLU502 4.9 74.2 1.0 CB A:GLU498 5.0 57.6 1.0

Calcium binding site 2 out of 4 in the Src Family Kinase Hck with Bound Inhibitor A-641359


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-641359 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1508 b:66.5 occ:1.00 O A:HOH2082 2.2 82.1 1.0 O A:HOH2078 2.2 66.9 1.0 O A:HOH2079 2.3 59.6 1.0 OD2 A:ASP378 2.3 62.1 1.0 OD1 A:ASN365 2.3 60.6 1.0 O A:HOH2084 2.4 81.3 1.0 CG A:ASN365 3.5 56.1 1.0 CG A:ASP378 3.6 58.4 1.0 O A:HOH2127 3.8 44.2 1.0 ND2 A:ASN365 4.0 52.1 1.0 OD1 A:ASP378 4.2 60.4 1.0 O A:HOH2074 4.3 64.4 1.0 NZ A:LYS269 4.4 59.7 1.0 CB A:ASP378 4.6 54.9 1.0 CB A:ASN365 4.7 55.0 1.0 O A:ALA364 4.7 54.3 1.0 O A:HOH2050 4.8 68.4 1.0 CA A:ASN365 5.0 53.3 1.0

Calcium binding site 3 out of 4 in the Src Family Kinase Hck with Bound Inhibitor A-641359


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Src Family Kinase Hck with Bound Inhibitor A-641359 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1507 b:53.9 occ:1.00 O B:HOH2064 2.1 41.8 1.0 O B:GLU498 2.3 53.2 1.0 O B:HOH2065 2.3 68.7 1.0 O B:HOH2068 2.3 57.9 1.0 O B:PTR501 2.4 58.8 1.0 OE2 A:GLU464 2.5 54.8 1.0 OE1 A:GLU464 2.6 52.3 1.0 CD A:GLU464 2.9 52.4 1.0 C B:GLU498 3.4 52.9 1.0 C B:PTR501 3.5 60.6 1.0 N B:PTR501 4.1 55.7 1.0 CA B:PTR501 4.2 57.9 1.0 CA B:GLU498 4.3 53.3 1.0 N B:SER499 4.3 52.3 1.0 CG A:GLU464 4.4 52.1 1.0 CG B:GLU498 4.4 59.7 1.0 CA B:SER499 4.5 53.0 1.0 CB B:PTR501 4.6 58.6 1.0 O B:HOH2069 4.6 82.5 1.0 N B:GLU502 4.6 63.3 1.0 N B:GLN500 4.6 52.6 1.0 C B:SER499 4.6 52.5 1.0 CD B:GLU498 4.7 66.7 1.0 OE2 B:GLU498 4.7 70.5 1.0 C B:GLU502 4.8 70.3 1.0 OE2 B:GLU503 4.8 84.8 1.0 CA B:GLU502 4.9 68.0 1.0 N B:GLU503 4.9 74.0 1.0 CB B:GLU498 5.0 54.3 1.0

Calcium binding site 4 out of 4 in the Src Family Kinase Hck with Bound Inhibitor A-641359


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Src Family Kinase Hck with Bound Inhibitor A-641359 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1508 b:74.7 occ:1.00 O B:HOH2039 2.2 70.4 1.0 OD2 B:ASP378 2.2 66.7 1.0 O B:HOH2040 2.3 69.8 1.0 O B:HOH2023 2.6 80.6 1.0 O B:HOH2043 2.6 68.7 1.0 OD1 B:ASN365 2.6 57.5 1.0 CG B:ASP378 3.4 64.4 1.0 CG B:ASN365 3.5 57.3 1.0 ND2 B:ASN365 3.9 57.5 1.0 NZ B:LYS269 4.0 63.7 1.0 O B:HOH2070 4.0 44.7 1.0 OD1 B:ASP378 4.2 66.2 1.0 CB B:ASP378 4.3 63.1 1.0 CB B:ASN365 4.8 57.4 1.0 NH2 B:ARG362 4.9 67.7 1.0 O B:ALA364 4.9 57.8 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