Chlorine in PDB 5vtk: Structure of PIN1 Ww Domain Variant 1 with BETA3-Ser Loop Substitution

The structure of Structure of PIN1 Ww Domain Variant 1 with BETA3-Ser Loop Substitution, PDB code: 5vtk was solved by D.E.Mortenson, D.F.Kreitler, N.C.Thomas, S.H.Gellman, K.T.Forest, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.12 / 1.99
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	47.629, 47.629, 60.741, 90.00, 90.00, 120.00
R / Rfree (%)	15.7 / 22.1

The binding sites of Chlorine atom in the Structure of PIN1 Ww Domain Variant 1 with BETA3-Ser Loop Substitution (pdb code 5vtk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of PIN1 Ww Domain Variant 1 with BETA3-Ser Loop Substitution, PDB code: 5vtk:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of PIN1 Ww Domain Variant 1 with BETA3-Ser Loop Substitution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of PIN1 Ww Domain Variant 1 with BETA3-Ser Loop Substitution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:15.2 occ:1.00 N A:MET15 3.2 10.9 0.5 N A:MET15 3.3 10.6 0.5 O A:HOH252 3.6 43.9 1.0 CA A:ARG14 3.8 11.2 1.0 O A:MET15 3.8 9.7 0.5 O A:MET15 3.8 10.3 0.5 CB A:ARG14 4.0 12.4 1.0 CB A:MET15 4.0 13.6 0.5 C A:ARG14 4.0 10.5 1.0 CA A:MET15 4.1 11.5 0.5 CA A:MET15 4.2 11.0 0.5 CB A:MET15 4.2 12.5 0.5 CG A:ARG14 4.3 14.1 1.0 C A:MET15 4.5 10.3 0.5 C A:MET15 4.5 10.0 0.5 O A:HOH224 4.7 19.9 1.0 CG A:MET15 4.7 14.7 0.5 CG A:MET15 4.8 16.4 0.5

Chlorine binding site 2 out of 4 in the Structure of PIN1 Ww Domain Variant 1 with BETA3-Ser Loop Substitution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of PIN1 Ww Domain Variant 1 with BETA3-Ser Loop Substitution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:8.6 occ:1.00 OH A:TYR23 3.0 5.8 1.0 N A:ARG17 3.2 8.7 1.0 CA A:SER16 3.8 9.1 1.0 CB A:ARG17 3.9 8.5 1.0 O A:MET15 4.0 10.3 0.5 C A:SER16 4.0 9.1 1.0 CG A:ARG17 4.0 8.3 1.0 CZ A:TYR23 4.0 5.9 1.0 CE2 A:TYR23 4.0 6.1 1.0 O A:MET15 4.1 9.7 0.5 CA A:ARG17 4.1 8.7 1.0 CD A:ARG17 4.2 8.5 1.0 O A:HOH211 4.5 12.3 1.0 OG A:SER16 4.6 8.4 1.0 N A:SER16 4.6 9.5 1.0 C A:MET15 4.7 10.3 0.5 CB A:SER16 4.7 9.2 1.0 O A:HOH218 4.7 12.9 1.0 C A:MET15 4.7 10.0 0.5

Chlorine binding site 3 out of 4 in the Structure of PIN1 Ww Domain Variant 1 with BETA3-Ser Loop Substitution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of PIN1 Ww Domain Variant 1 with BETA3-Ser Loop Substitution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl103 b:16.1 occ:1.00 NE A:ARG21 2.9 5.1 0.5 N A:SER19 3.0 10.1 1.0 CG A:ARG21 3.3 5.5 0.5 CB A:ARG21 3.5 5.6 0.5 N A:ARG21 3.5 6.0 1.0 CB A:ARG21 3.6 6.4 0.5 N A:GLY20 3.6 7.5 1.0 CD A:ARG21 3.6 5.4 0.5 C A:SER19 3.7 9.4 1.0 NH1 A:ARG21 3.7 4.8 0.5 CA A:SER19 3.7 10.8 1.0 OG A:SER16 3.7 8.4 1.0 CB A:SER16 3.8 9.2 1.0 CZ A:ARG21 3.8 4.8 0.5 C A:B3S18 3.9 10.1 1.0 CA A:B3S18 4.0 10.0 1.0 CA A:ARG21 4.1 5.8 0.5 CA A:ARG21 4.1 6.1 0.5 CB A:SER19 4.2 12.6 1.0 O A:SER19 4.4 8.8 1.0 C A:GLY20 4.5 6.3 1.0 CA A:GLY20 4.6 7.2 1.0 OG A:SER19 4.7 13.8 1.0 O A:HOH251 4.9 34.8 1.0 CG A:ARG21 4.9 6.8 0.5 O A:ARG21 5.0 5.8 1.0 O A:SER16 5.0 8.2 1.0

Chlorine binding site 4 out of 4 in the Structure of PIN1 Ww Domain Variant 1 with BETA3-Ser Loop Substitution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of PIN1 Ww Domain Variant 1 with BETA3-Ser Loop Substitution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl104 b:22.7 occ:1.00 NE2 A:HIS27 3.2 11.9 1.0 N A:GLY10 3.2 7.9 1.0 O A:HOH223 3.4 26.4 1.0 CA A:GLY10 3.7 8.5 1.0 CD2 A:HIS27 4.1 11.4 1.0 C A:GLY10 4.2 8.2 1.0 CE1 A:HIS27 4.2 11.7 1.0 O A:HOH219 4.3 11.4 1.0 C A:PRO9 4.3 9.0 1.0 CA A:PRO9 4.5 9.1 1.0 N A:TRP11 4.6 8.4 1.0 O A:GLY10 4.7 8.4 1.0 O A:TRP11 5.0 8.1 1.0

D.E.Mortenson, D.F.Kreitler, N.C.Thomas, I.A.Guzei, S.H.Gellman, K.T.Forest. Evaluation of Beta-Amino Acid Replacements in Protein Loops: Effects on Conformational Stability and Structure. Chembiochem V. 19 604 2018.
ISSN: ESSN 1439-7633
PubMed: 29272560
DOI: 10.1002/CBIC.201700580