Chlorine in PDB 1pw6: Low Micromolar Small Molecule Inhibitor of Il-2

The structure of Low Micromolar Small Molecule Inhibitor of Il-2, PDB code: 1pw6 was solved by C.D.Thanos, M.Randal, J.A.Wells, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.60
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	79.889, 79.889, 171.891, 90.00, 90.00, 90.00
R / Rfree (%)	25.8 / 29.2

The binding sites of Chlorine atom in the Low Micromolar Small Molecule Inhibitor of Il-2 (pdb code 1pw6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Low Micromolar Small Molecule Inhibitor of Il-2, PDB code: 1pw6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Low Micromolar Small Molecule Inhibitor of Il-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Low Micromolar Small Molecule Inhibitor of Il-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:43.7 occ:1.00 CL36 A:FRB201 0.0 43.7 1.0 C34 A:FRB201 1.8 47.4 1.0 C33 A:FRB201 2.8 49.1 1.0 C29 A:FRB201 2.9 47.4 1.0 CL35 A:FRB201 3.2 49.7 1.0 CG2 A:VAL69 3.2 34.6 1.0 C27 A:FRB201 3.3 43.4 1.0 C28 A:FRB201 3.3 41.6 1.0 CA A:MET39 3.7 43.9 1.0 O A:ARG38 3.9 54.1 1.0 C32 A:FRB201 4.1 51.1 1.0 C30 A:FRB201 4.2 51.4 1.0 CD2 A:PHE42 4.2 24.2 1.0 O A:MET39 4.2 39.0 1.0 N26 A:FRB201 4.4 43.4 1.0 N A:MET39 4.4 48.9 1.0 CG A:MET39 4.4 40.6 1.0 CB A:PHE42 4.4 24.6 1.0 C A:MET39 4.4 41.1 1.0 CB A:MET39 4.4 43.2 1.0 C24 A:FRB201 4.5 42.0 1.0 C A:ARG38 4.5 54.5 1.0 CB A:VAL69 4.5 32.6 1.0 O A:VAL69 4.6 36.7 1.0 CD1 A:LEU72 4.6 54.1 1.0 CB A:LEU72 4.6 55.8 1.0 C31 A:FRB201 4.6 52.5 1.0 CA A:VAL69 4.6 33.8 1.0 CG A:PHE42 4.7 22.5 1.0 N25 A:FRB201 4.9 44.0 1.0

Chlorine binding site 2 out of 4 in the Low Micromolar Small Molecule Inhibitor of Il-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Low Micromolar Small Molecule Inhibitor of Il-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:49.7 occ:1.00 CL35 A:FRB201 0.0 49.7 1.0 C33 A:FRB201 1.8 49.1 1.0 C32 A:FRB201 2.8 51.1 1.0 C34 A:FRB201 2.8 47.4 1.0 CL36 A:FRB201 3.2 43.7 1.0 CB A:MET39 3.4 43.2 1.0 CG A:MET39 3.6 40.6 1.0 CB A:ALA73 3.6 64.6 1.0 O A:LEU72 3.7 62.5 1.0 CA A:MET39 3.7 43.9 1.0 CA A:ALA73 3.9 66.6 1.0 C A:LEU72 3.9 60.6 1.0 O A:VAL69 4.0 36.7 1.0 N A:ALA73 4.1 62.9 1.0 O A:LYS35 4.1 83.0 1.0 C31 A:FRB201 4.1 52.5 1.0 N A:MET39 4.2 48.9 1.0 C29 A:FRB201 4.2 47.4 1.0 SD A:MET39 4.5 39.8 1.0 CB A:LEU72 4.5 55.8 1.0 CG A:LYS35 4.5 88.5 1.0 C30 A:FRB201 4.6 51.4 1.0 CG2 A:VAL69 4.8 34.6 1.0 CA A:LEU72 4.9 56.9 1.0 C A:ARG38 4.9 54.5 1.0

Chlorine binding site 3 out of 4 in the Low Micromolar Small Molecule Inhibitor of Il-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Low Micromolar Small Molecule Inhibitor of Il-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:31.5 occ:1.00 CL36 B:FRB301 0.0 31.5 1.0 C34 B:FRB301 1.8 30.7 1.0 C33 B:FRB301 2.8 30.3 1.0 C29 B:FRB301 2.9 30.9 1.0 C28 B:FRB301 3.2 26.5 1.0 CL35 B:FRB301 3.2 27.0 1.0 C27 B:FRB301 3.3 28.8 1.0 CA B:MET39 3.9 18.2 1.0 CD1 B:LEU72 4.0 30.4 1.0 CD1 B:PHE42 4.0 15.9 1.0 O B:ARG38 4.1 23.4 1.0 C32 B:FRB301 4.1 31.8 1.0 C30 B:FRB301 4.1 32.9 1.0 CB B:LEU72 4.2 29.9 1.0 CG1 B:VAL69 4.3 15.8 1.0 CB B:PHE42 4.3 15.7 1.0 C24 B:FRB301 4.4 27.0 1.0 N26 B:FRB301 4.4 28.7 1.0 N B:MET39 4.4 20.5 1.0 CG2 B:VAL69 4.4 15.7 1.0 O B:MET39 4.5 20.0 1.0 C B:ARG38 4.5 23.5 1.0 CG B:PHE42 4.5 15.7 1.0 CA B:VAL69 4.6 17.1 1.0 C31 B:FRB301 4.6 33.1 1.0 C B:MET39 4.6 17.7 1.0 CB B:VAL69 4.7 16.1 1.0 CB B:MET39 4.7 17.8 1.0 CG B:LEU72 4.7 31.1 1.0 CE1 B:PHE42 4.8 17.2 1.0 CG B:MET39 4.9 18.3 1.0 N25 B:FRB301 5.0 28.9 1.0 O B:VAL69 5.0 18.9 1.0

Chlorine binding site 4 out of 4 in the Low Micromolar Small Molecule Inhibitor of Il-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Low Micromolar Small Molecule Inhibitor of Il-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:27.0 occ:1.00 CL35 B:FRB301 0.0 27.0 1.0 C33 B:FRB301 1.8 30.3 1.0 C32 B:FRB301 2.8 31.8 1.0 C34 B:FRB301 2.8 30.7 1.0 CL36 B:FRB301 3.2 31.5 1.0 CB B:MET39 3.5 17.8 1.0 N B:ALA73 3.6 31.3 1.0 C B:LEU72 3.6 31.1 1.0 O B:LEU72 3.6 30.6 1.0 CB B:ALA73 3.6 29.9 1.0 CA B:ALA73 3.6 31.5 1.0 CA B:MET39 3.7 18.2 1.0 CB B:LEU72 3.9 29.9 1.0 CG B:MET39 3.9 18.3 1.0 O B:VAL69 3.9 18.9 1.0 CB B:LYS35 4.1 30.3 1.0 C31 B:FRB301 4.1 33.1 1.0 N B:MET39 4.1 20.5 1.0 O B:LYS35 4.1 27.9 1.0 C29 B:FRB301 4.2 30.9 1.0 CA B:LEU72 4.3 30.2 1.0 CG1 B:VAL69 4.5 15.8 1.0 C30 B:FRB301 4.6 32.9 1.0 SD B:MET39 4.7 18.1 1.0 CG B:LYS35 4.9 34.1 1.0 C B:ARG38 4.9 23.5 1.0 C B:VAL69 4.9 17.5 1.0

C.D.Thanos, M.Randal, J.A.Wells. Potent Small-Molecule Binding to A Dynamic Hot Spot on Il-2. J.Am.Chem.Soc. V. 125 15280 2003.
ISSN: ISSN 0002-7863
PubMed: 14664558
DOI: 10.1021/JA0382617