Chlorine in PDB 4uu5: Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide

The structure of Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide, PDB code: 4uu5 was solved by M.E.Ivanova, A.G.Purkiss, N.Q.Mcdonald, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.842 / 1.23
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	74.730, 74.730, 42.710, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 18.32

The structure of Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide (pdb code 4uu5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide, PDB code: 4uu5:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1335 b:22.8 occ:1.00 O A:HOH2021 3.1 15.0 1.0 O A:HOH2017 3.1 26.5 1.0 O A:HOH2024 3.2 14.2 1.0 O A:HOH2098 3.4 38.7 1.0 O A:HOH2038 3.9 43.5 1.0 CG2 A:ILE265 4.1 16.4 1.0 CB A:ALA262 4.1 16.8 1.0 CB A:ALA288 4.2 15.5 1.0 N A:ALA262 4.6 14.4 1.0 CB A:ILE265 4.6 14.7 1.0 N A:ALA288 4.7 13.7 1.0 O A:PRO266 4.8 13.2 1.0 O A:HOH2088 4.9 39.6 1.0 CA A:ALA288 4.9 14.5 1.0 CD1 A:ILE265 5.0 17.8 1.0

Chlorine binding site 2 out of 8 in the Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1336 b:19.5 occ:0.38 O A:LEU248 1.5 20.5 0.4 C A:LEU248 2.4 19.0 0.4 CA A:LEU248 2.9 19.2 0.4 O A:HOH2002 3.1 26.8 1.0 N A:GLY249 3.2 20.6 0.6 O A:PRO247 3.3 22.0 0.4 N A:GLY249 3.5 18.3 0.4 N A:LEU248 3.9 19.9 0.4 CB A:LEU248 3.9 18.5 0.4 C A:PRO247 4.0 21.8 0.4 CA A:LEU248 4.0 20.9 0.6 CA A:GLY249 4.0 19.7 0.6 C A:LEU248 4.1 21.1 0.6 O A:GLY249 4.1 18.4 0.4 CA A:GLY249 4.1 18.2 0.4 CD2 A:LEU248 4.2 20.8 0.6 C A:GLY249 4.3 17.8 0.4 O A:PRO247 4.5 26.7 0.6 C A:GLY249 4.5 19.0 0.6 CB A:LEU248 4.6 19.4 0.6 O A:GLY249 4.6 20.3 0.6 CD2 A:LEU248 4.8 18.4 0.4 O A:HOH2007 4.9 35.0 1.0 CG A:LEU248 5.0 18.8 0.4 CG A:LEU248 5.0 20.5 0.6

Chlorine binding site 3 out of 8 in the Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1337 b:26.1 occ:0.50 OD1 A:ASN315 1.3 22.4 0.6 CG A:ASN315 2.2 22.3 0.6 ND2 A:ASN315 2.5 22.8 0.6 O A:HOH2063 3.3 31.9 1.0 NH1 B:ARG1404 3.3 20.6 1.0 O B:HOH2012 3.4 30.7 1.0 CG B:SME1402 3.6 19.1 0.5 CG B:SME1402 3.6 23.1 0.5 CB A:ASN315 3.6 20.9 0.6 CB A:ASN315 3.7 19.4 0.4 CD B:ARG1404 3.8 17.7 1.0 S B:SME1402 3.8 27.6 0.5 S B:SME1402 4.1 21.8 0.5 CG B:ARG1404 4.2 14.7 1.0 CA A:ASN315 4.2 17.3 0.6 CA A:ASN315 4.2 16.9 0.4 CE B:SME1402 4.3 27.3 0.5 CZ B:ARG1404 4.3 17.6 1.0 N A:ASN315 4.3 15.4 1.0 OD1 A:ASN315 4.4 20.5 0.4 CE B:SME1402 4.4 22.4 0.5 OD1 A:ASP313 4.4 19.8 0.7 CG A:ASN315 4.5 19.8 0.4 NE B:ARG1404 4.5 17.8 1.0 CB B:SME1402 4.7 19.7 0.5 CB B:SME1402 4.8 17.7 0.5 CG2 A:VAL314 4.8 17.6 1.0

Chlorine binding site 4 out of 8 in the Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1338 b:30.5 occ:0.72 O A:ARG263 2.8 15.9 1.0 N A:ARG263 3.7 15.6 1.0 CL A:CL1340 3.7 39.6 0.7 C A:ARG263 3.7 14.8 1.0 CB A:ARG263 3.9 19.9 0.4 CB A:ARG263 3.9 19.9 0.6 CA A:ARG263 4.0 16.1 1.0 CB A:ALA262 4.0 16.8 1.0 CD1 A:ILE265 4.2 17.8 1.0 C A:ALA262 4.3 14.4 1.0 CG1 A:ILE265 4.6 17.4 1.0 CA A:ALA262 4.6 14.6 1.0 CG A:ARG263 4.6 24.4 0.4 CG A:ARG263 4.7 24.4 0.6 N A:ASP264 4.9 16.0 1.0

Chlorine binding site 5 out of 8 in the Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1339 b:32.6 occ:0.76 N A:GLU252 3.2 14.8 1.0 CB A:GLU252 3.8 17.8 1.0 CA A:GLY251 3.8 16.3 1.0 CA A:GLU252 4.0 15.0 1.0 C A:GLY251 4.0 15.0 1.0 CG A:GLU252 4.1 21.5 1.0 O A:HOH2083 4.4 22.7 1.0 C A:GLU252 4.5 14.2 1.0 N A:THR253 4.7 13.3 1.0 O A:HOH2005 4.8 15.0 1.0 CG2 A:THR253 4.9 17.0 1.0

Chlorine binding site 6 out of 8 in the Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1340 b:39.6 occ:0.66 N A:ARG263 3.1 15.6 1.0 CG A:ARG263 3.1 24.4 0.4 H10 A:PUN1343 3.2 76.8 0.7 CA A:ALA262 3.6 14.6 1.0 CL A:CL1338 3.7 30.5 0.7 CB A:ARG263 3.8 19.9 0.4 H20 A:PUN1343 3.8 76.8 0.7 C10 A:PUN1343 3.8 64.0 0.7 CB A:ARG263 3.9 19.9 0.6 C A:ALA262 3.9 14.4 1.0 H21 A:PUN1343 4.0 76.8 0.7 CB A:ALA262 4.0 16.8 1.0 CA A:ARG263 4.0 16.1 1.0 O A:HOH2018 4.4 35.6 1.0 O A:LYS261 4.7 14.7 1.0 H9 A:PUN1343 4.9 75.1 0.7 O A:HOH2089 4.9 33.8 1.0 N A:ALA262 4.9 14.4 1.0 H13 A:PUN1343 4.9 43.2 0.7 O A:ARG263 4.9 15.9 1.0 CB A:HIS325 5.0 20.3 1.0

Chlorine binding site 7 out of 8 in the Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1341 b:29.6 occ:0.50 O A:HOH2012 3.1 32.2 1.0 O A:HOH2011 3.2 29.6 1.0 NZ A:LYS255 3.3 22.5 0.4 CD A:LYS255 3.4 19.9 1.0 CG A:LYS255 3.5 18.1 1.0 CE A:LYS255 3.8 21.4 0.4 CB A:LYS255 3.9 16.1 1.0 CE A:LYS255 3.9 21.1 0.6 CG A:PRO334 4.3 26.4 1.0 O A:HOH2084 4.5 40.8 1.0 NZ A:LYS255 4.5 22.0 0.6 O A:HOH2010 4.7 37.9 1.0 CA A:LYS255 4.7 13.3 1.0

Chlorine binding site 8 out of 8 in the Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of the Pdz Domain of PALS1 in Complex with the Crb Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2407 b:12.9 occ:0.66 NE B:ARG1404 3.0 17.8 1.0 O B:HOH2011 3.0 18.8 1.0 N B:LEU1405 3.1 12.5 1.0 CA B:ARG1404 3.5 12.3 1.0 CD B:ARG1404 3.7 17.7 1.0 CE1 A:PHE318 3.8 14.7 1.0 C B:ARG1404 3.8 12.6 1.0 CB B:ARG1404 3.9 13.3 1.0 CB B:LEU1405 3.9 14.1 1.0 CZ B:ARG1404 4.0 17.6 1.0 CD1 A:PHE318 4.0 14.6 1.0 NH2 B:ARG1404 4.0 19.4 1.0 CA B:LEU1405 4.1 12.9 1.0 O B:GLU1403 4.3 14.8 1.0 CG B:ARG1404 4.4 14.7 1.0 O B:LEU1405 4.7 15.0 1.0 N B:ARG1404 4.7 12.5 1.0 CZ A:PHE318 4.7 15.8 1.0 C B:GLU1403 4.9 12.9 1.0 C B:LEU1405 4.9 13.9 1.0

M.E.Ivanova, P.Saiu, N.O'reilly, A.G.Purkiss, B.J.Thompson, N.Q.Mcdonald. Structures of Human PALS1 Pdz Domain with and Without Ligand Suggest A Gated Access of Crb to the Pdz Peptide-Binding Groove Acta Crystallogr.,Sect.D 2014.
ISSN: ISSN 0907-4449