Chlorine in PDB 8s1c: Intertwined Dimer of the PTK6 SH3 Domain

All present enzymatic activity of Intertwined Dimer of the PTK6 SH3 Domain:
2.7.10.2;

The structure of Intertwined Dimer of the PTK6 SH3 Domain, PDB code: 8s1c was solved by D.Oeguetcue, S.Berndt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.53 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.17, 42.75, 94.86, 90, 90, 90
R / Rfree (%)	19.4 / 22.3

The structure of Intertwined Dimer of the PTK6 SH3 Domain also contains other interesting chemical elements:

Sodium

(Na)

12 atoms

The binding sites of Chlorine atom in the Intertwined Dimer of the PTK6 SH3 Domain (pdb code 8s1c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Intertwined Dimer of the PTK6 SH3 Domain, PDB code: 8s1c:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Intertwined Dimer of the PTK6 SH3 Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Intertwined Dimer of the PTK6 SH3 Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl111 b:52.9 occ:1.00 O A:HOH257 2.8 61.1 1.0 HG23 A:THR48 3.1 29.9 1.0 HB2 A:ALA56 3.2 33.7 1.0 HB3 B:HIS36 3.3 29.1 1.0 NA A:NA104 3.3 52.3 1.0 HD21 A:LEU50 3.3 30.5 1.0 O B:HOH257 3.4 38.4 1.0 HB A:THR48 3.7 30.7 1.0 HD2 B:HIS36 3.7 33.2 1.0 HB2 B:HIS36 3.8 29.1 1.0 CB B:HIS36 3.8 24.2 1.0 CD2 B:HIS36 3.9 27.7 1.0 CG B:HIS36 3.9 27.2 1.0 CG2 A:THR48 4.0 24.9 1.0 CD2 A:LEU50 4.1 25.4 1.0 HD23 A:LEU50 4.1 30.5 1.0 CB A:ALA56 4.2 28.1 1.0 CB A:THR48 4.2 25.6 1.0 HG22 A:THR48 4.3 29.9 1.0 HD22 A:LEU50 4.3 30.5 1.0 HB1 A:ALA56 4.5 33.7 1.0 OG1 A:THR48 4.5 24.8 1.0 HB3 A:ALA56 4.6 33.7 1.0 HG21 A:THR48 4.7 29.9 1.0 HA A:ALA56 4.7 31.1 1.0 NE2 B:HIS36 4.8 31.2 1.0 ND1 B:HIS36 4.9 33.5 1.0 HG1 A:THR48 4.9 29.8 1.0 H A:ALA56 4.9 31.8 1.0 CA A:ALA56 4.9 25.9 1.0 O A:HOH239 5.0 42.2 1.0 HD11 A:LEU50 5.0 32.5 1.0

Chlorine binding site 2 out of 4 in the Intertwined Dimer of the PTK6 SH3 Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Intertwined Dimer of the PTK6 SH3 Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl112 b:23.8 occ:1.00 HE1 A:TRP45 2.5 24.8 1.0 HE1 B:TRP45 2.5 27.4 1.0 HA B:GLU42 2.8 26.2 1.0 HD1 B:HIS64 3.1 30.8 1.0 O A:HOH250 3.1 31.0 1.0 O A:HOH216 3.1 25.3 1.0 NE1 A:TRP45 3.3 20.6 1.0 HE1 B:HIS64 3.3 33.1 1.0 O B:HOH239 3.4 23.1 1.0 NE1 B:TRP45 3.4 22.8 1.0 ND1 B:HIS64 3.5 25.6 1.0 CE1 B:HIS64 3.7 27.5 1.0 CG B:GLU42 3.7 30.0 1.0 CA B:GLU42 3.7 21.8 1.0 HZ2 A:TRP45 3.7 27.9 1.0 O A:GLU42 3.8 22.4 1.0 HZ2 B:TRP45 3.8 27.0 1.0 NE2 A:HIS64 3.8 25.8 1.0 O B:GLU42 3.8 23.1 1.0 HD2 A:HIS64 4.1 27.8 1.0 CD2 A:HIS64 4.1 23.1 1.0 CE2 A:TRP45 4.2 20.3 1.0 CB B:GLU42 4.2 23.7 1.0 CE2 B:TRP45 4.2 20.6 1.0 C B:GLU42 4.2 20.5 1.0 O B:GLU41 4.3 24.3 1.0 HB2 A:GLU42 4.3 27.0 1.0 CZ2 A:TRP45 4.3 23.2 1.0 CD1 A:TRP45 4.3 20.1 1.0 CZ2 B:TRP45 4.4 22.4 1.0 CD1 B:TRP45 4.4 22.3 1.0 HD1 A:TRP45 4.4 24.2 1.0 HB2 B:GLU42 4.5 28.5 1.0 HD1 B:TRP45 4.5 26.8 1.0 CE1 A:HIS64 4.5 27.9 1.0 CG B:HIS64 4.7 24.4 1.0 N B:GLU42 4.7 20.9 1.0 NE2 B:HIS64 4.8 26.0 1.0 O B:HOH275 4.8 39.3 1.0 HA A:GLU42 4.8 26.1 1.0 HE1 A:HIS64 4.8 33.5 1.0 C A:GLU42 4.9 22.1 1.0 CG A:HIS64 4.9 22.9 1.0 HB2 B:HIS64 5.0 26.0 1.0 C B:GLU41 5.0 21.1 1.0

Chlorine binding site 3 out of 4 in the Intertwined Dimer of the PTK6 SH3 Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Intertwined Dimer of the PTK6 SH3 Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl103 b:61.8 occ:1.00 CD2 B:TRP46 3.6 26.2 1.0 CG B:TRP46 3.7 25.0 1.0 HB2 B:TRP46 3.8 33.7 1.0 CE2 B:TRP46 3.9 27.5 1.0 CE3 B:TRP46 4.0 25.6 1.0 CD1 B:TRP46 4.0 27.8 1.0 HH B:TYR61 4.1 48.2 1.0 NE1 B:TRP46 4.2 28.8 1.0 CB B:TRP46 4.2 28.0 1.0 HE3 B:TRP46 4.2 30.8 1.0 HB3 B:TRP46 4.2 33.7 1.0 HD1 B:TRP46 4.5 33.4 1.0 OH B:TYR61 4.5 40.1 1.0 CZ2 B:TRP46 4.5 27.7 1.0 CZ3 B:TRP46 4.6 33.6 1.0 HE1 B:TRP46 4.7 34.6 1.0 CH2 B:TRP46 4.8 31.4 1.0

Chlorine binding site 4 out of 4 in the Intertwined Dimer of the PTK6 SH3 Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Intertwined Dimer of the PTK6 SH3 Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl104 b:55.5 occ:1.00 NA A:NA107 2.1 47.9 1.0 NA B:NA101 3.1 40.7 1.0 HB3 B:TRP44 4.0 26.4 1.0 CG B:TRP44 4.1 21.8 1.0 CG B:TYR61 4.1 28.6 1.0 CD2 B:TYR61 4.2 31.4 1.0 HB2 B:TRP44 4.2 26.4 1.0 HB3 B:TYR61 4.2 31.5 1.0 CB B:TRP44 4.3 22.0 1.0 CD1 B:TYR61 4.4 30.1 1.0 CD1 B:TRP44 4.4 20.9 1.0 CD2 B:TRP44 4.4 21.2 1.0 HD2 B:TYR61 4.4 37.8 1.0 CE2 B:TYR61 4.4 34.6 1.0 CB B:TYR61 4.6 26.2 1.0 CE1 B:TYR61 4.6 34.4 1.0 HB2 B:TYR61 4.6 31.5 1.0 HD1 B:TRP44 4.6 25.2 1.0 CZ B:TYR61 4.6 36.7 1.0 HD1 B:TYR61 4.7 36.1 1.0 NE1 B:TRP44 4.8 24.8 1.0 CE2 B:TRP44 4.8 23.2 1.0 HE2 B:TYR61 4.9 41.5 1.0 CE3 B:TRP44 4.9 21.3 1.0 HE3 B:TRP44 5.0 25.6 1.0

D.Oeguetcue, S.Berndt. Intertwined Dimer of the PTK6 SH3 Domain To Be Published.