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Chlorine in PDB 5dxv: Crystal Structure of Rethreaded Dhfr

Protein crystallography data

The structure of Crystal Structure of Rethreaded Dhfr, PDB code: 5dxv was solved by S.Faham, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.55
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 44.817, 120.054, 111.187, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 21.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rethreaded Dhfr (pdb code 5dxv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Rethreaded Dhfr, PDB code: 5dxv:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5dxv

Go back to Chlorine Binding Sites List in 5dxv
Chlorine binding site 1 out of 2 in the Crystal Structure of Rethreaded Dhfr


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 Rethreaded Dhfr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl204

b:34.2
occ:1.00
O A:HOH372 3.0 31.6 1.0
NE1 A:TRP27 3.2 23.7 1.0
N A:GLU23 3.4 29.3 1.0
CA A:TYR22 3.9 27.5 1.0
CB A:TYR22 3.9 29.0 1.0
CD1 A:TRP27 4.1 22.3 1.0
CD2 A:LEU121 4.1 26.1 1.0
C A:TYR22 4.1 31.0 1.0
CB A:GLU23 4.2 33.5 1.0
CE2 A:TRP27 4.3 22.3 1.0
CG A:LEU121 4.3 22.3 1.0
CA A:GLU23 4.3 30.9 1.0
CD1 A:LEU121 4.4 23.6 1.0
O A:GLU23 4.6 30.0 1.0
CZ2 A:TRP27 4.6 23.0 1.0
OD1 A:ASP26 4.7 56.0 1.0
O A:HOH386 4.7 40.0 1.0
NH1 A:ARG146 4.8 28.9 1.0
CB A:ASP26 4.8 32.8 1.0
O A:ASP21 4.9 39.5 1.0
C A:GLU23 4.9 33.8 1.0

Chlorine binding site 2 out of 2 in 5dxv

Go back to Chlorine Binding Sites List in 5dxv
Chlorine binding site 2 out of 2 in the Crystal Structure of Rethreaded Dhfr


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 Rethreaded Dhfr within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:28.8
occ:1.00
OG1 B:THR63 3.1 28.8 1.0
N B:GLY113 3.2 25.9 1.0
N B:THR63 3.3 28.7 1.0
CA B:GLY60 3.4 22.8 1.0
C B:GLY60 3.4 24.8 1.0
O B:HOH454 3.5 35.1 1.0
N B:HIS62 3.6 30.9 1.0
O B:HOH418 3.7 35.7 1.0
CB B:HIS62 3.7 33.0 1.0
CB B:THR63 3.8 26.5 1.0
O B:GLY60 3.8 23.3 1.0
N B:GLY60 3.8 23.0 1.0
N B:ARG61 3.9 28.1 1.0
CA B:GLY113 3.9 23.9 1.0
CA B:HIS62 4.0 30.1 1.0
C B:HIS62 4.1 32.5 1.0
C B:GLY112 4.1 24.4 1.0
O B:GLY112 4.1 22.2 1.0
CA B:THR63 4.1 27.8 1.0
C B:ARG61 4.5 28.1 1.0
CG B:HIS62 4.7 37.0 1.0
CA B:ARG61 4.8 29.6 1.0
C B:GLY113 4.8 25.4 1.0
CD2 B:HIS62 4.9 43.5 1.0
O B:HOH457 4.9 34.3 1.0

Reference:

S.Agah, S.Poulos, A.Yu, I.Kucharska, S.Faham. Protein Rethreading: A Novel Approach to Protein Design. Sci Rep V. 6 26847 2016.
ISSN: ESSN 2045-2322
PubMed: 27229326
DOI: 10.1038/SREP26847
Page generated: Sat Dec 12 11:40:00 2020

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