Atomistry » Chlorine » PDB 1pu6-1qhu » 1pw6
Atomistry »
  Chlorine »
    PDB 1pu6-1qhu »
      1pw6 »

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

Protein crystallography data

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

Chlorine Binding Sites:

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 1pw6

Go back to Chlorine Binding Sites List in 1pw6
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 1pw6

Go back to Chlorine Binding Sites List in 1pw6
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 1pw6

Go back to Chlorine Binding Sites List in 1pw6
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 1pw6

Go back to Chlorine Binding Sites List in 1pw6
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

Reference:

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
Page generated: Thu Jul 10 18:53:55 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy