Atomistry » Chlorine » PDB 5kw1-5l5a » 5kwe
Atomistry »
  Chlorine »
    PDB 5kw1-5l5a »
      5kwe »

Chlorine in PDB 5kwe: Thermostable Mutant of Halohydrin Dehalogenase Hhec - C153N

Protein crystallography data

The structure of Thermostable Mutant of Halohydrin Dehalogenase Hhec - C153N, PDB code: 5kwe was solved by M.Dal Lago, A.C.Terwisschavvan Scheltinga, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.78 / 1.68
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 68.744, 70.126, 118.342, 90.00, 100.72, 90.00
R / Rfree (%) 13.8 / 16.6

Other elements in 5kwe:

The structure of Thermostable Mutant of Halohydrin Dehalogenase Hhec - C153N also contains other interesting chemical elements:

Sodium (Na) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Thermostable Mutant of Halohydrin Dehalogenase Hhec - C153N (pdb code 5kwe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Thermostable Mutant of Halohydrin Dehalogenase Hhec - C153N, PDB code: 5kwe:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5kwe

Go back to Chlorine Binding Sites List in 5kwe
Chlorine binding site 1 out of 5 in the Thermostable Mutant of Halohydrin Dehalogenase Hhec - C153N


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Thermostable Mutant of Halohydrin Dehalogenase Hhec - C153N within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:11.6
occ:0.72
O A:HOH418 2.9 14.5 1.0
O A:HOH440 3.1 10.2 1.0
O A:HOH577 3.3 20.6 1.0
N A:LEU178 3.5 9.1 1.0
CE2 A:TYR187 3.5 8.7 1.0
CD2 A:TYR187 3.5 7.9 1.0
N A:TYR177 3.6 10.1 1.0
CA A:ASN176 3.6 7.6 1.0
CB A:LEU178 3.7 8.9 1.0
C A:ASN176 3.8 9.8 1.0
CE1 A:PHE12 3.8 10.0 1.0
N A:ASN176 4.0 7.3 1.0
O A:PRO175 4.1 6.7 1.0
C A:PRO175 4.1 7.4 1.0
CB A:PRO175 4.1 7.5 1.0
CA A:LEU178 4.1 9.3 1.0
OD1 A:ASN176 4.2 9.8 1.0
CD2 A:PHE186 4.3 9.1 1.0
O A:LEU178 4.3 10.4 1.0
CB A:PHE186 4.3 9.2 1.0
C A:TYR177 4.5 7.7 1.0
CA A:TYR177 4.5 7.8 1.0
O A:HOH404 4.6 10.0 1.0
CD1 A:PHE12 4.6 9.2 1.0
CG A:PHE186 4.7 8.4 1.0
O A:ASN176 4.7 9.6 1.0
C A:LEU178 4.7 9.2 1.0
CA A:PRO175 4.7 6.7 1.0
CZ A:PHE12 4.8 8.3 1.0
CZ A:TYR187 4.8 9.7 1.0
CG A:TYR187 4.9 10.0 1.0
CB A:ASN176 4.9 8.7 1.0
CG A:LEU178 4.9 10.8 1.0
CG A:PRO175 4.9 6.1 1.0

Chlorine binding site 2 out of 5 in 5kwe

Go back to Chlorine Binding Sites List in 5kwe
Chlorine binding site 2 out of 5 in the Thermostable Mutant of Halohydrin Dehalogenase Hhec - C153N


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Thermostable Mutant of Halohydrin Dehalogenase Hhec - C153N within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:10.2
occ:0.71
O B:HOH441 2.9 14.0 1.0
O B:HOH475 3.0 8.7 1.0
O B:HOH565 3.3 19.8 1.0
N B:LEU178 3.5 6.7 1.0
CE2 B:TYR187 3.5 8.8 1.0
CD2 B:TYR187 3.6 7.9 1.0
N B:TYR177 3.6 7.6 1.0
CA B:ASN176 3.6 7.1 1.0
CB B:LEU178 3.7 7.7 1.0
C B:ASN176 3.8 8.5 1.0
CE1 B:PHE12 3.8 9.0 1.0
N B:ASN176 4.1 7.4 1.0
O B:PRO175 4.1 9.6 1.0
C B:PRO175 4.1 6.0 1.0
CB B:PRO175 4.1 9.3 1.0
CA B:LEU178 4.1 5.9 1.0
OD1 B:ASN176 4.2 10.2 1.0
CD2 B:PHE186 4.2 9.5 1.0
O B:LEU178 4.3 9.1 1.0
CB B:PHE186 4.3 8.1 1.0
CA B:TYR177 4.5 7.6 1.0
C B:TYR177 4.5 6.9 1.0
CD1 B:PHE12 4.5 7.5 1.0
O B:HOH409 4.6 9.5 1.0
O B:ASN176 4.7 7.7 1.0
CG B:PHE186 4.7 7.9 1.0
C B:LEU178 4.7 7.5 1.0
CZ B:PHE12 4.8 6.7 1.0
CA B:PRO175 4.8 6.1 1.0
CZ B:TYR187 4.8 11.8 1.0
CB B:ASN176 4.9 9.0 1.0
CG B:TYR187 4.9 7.2 1.0
CG B:LEU178 4.9 9.8 1.0
CG B:PRO175 4.9 9.6 1.0
CG B:ASN176 5.0 8.6 1.0

Chlorine binding site 3 out of 5 in 5kwe

Go back to Chlorine Binding Sites List in 5kwe
Chlorine binding site 3 out of 5 in the Thermostable Mutant of Halohydrin Dehalogenase Hhec - C153N


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Thermostable Mutant of Halohydrin Dehalogenase Hhec - C153N within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:22.0
occ:0.72
N B:GLU58 3.1 16.1 1.0
N B:GLN57 3.1 11.7 1.0
CB B:GLU61 3.5 18.7 1.0
CB B:GLU58 3.8 17.4 1.0
CG B:GLU61 3.8 21.4 1.0
CA B:GLN57 3.8 11.5 1.0
CG B:GLU58 3.9 22.7 1.0
C B:GLN57 3.9 13.6 1.0
CB B:GLN57 4.0 13.2 1.0
CA B:GLU58 4.0 17.2 1.0
C B:GLU56 4.1 13.3 1.0
CA B:GLU56 4.2 11.2 1.0
CD B:GLU61 4.3 32.9 1.0
CB B:GLU56 4.4 12.5 1.0
OE1 B:GLU61 4.4 24.5 1.0
O B:GLU58 4.5 11.7 1.0
CG B:GLU56 4.8 14.8 1.0
CG B:GLN57 4.8 13.4 1.0
C B:GLU58 4.8 15.0 1.0
CA B:GLU61 4.9 15.6 1.0

Chlorine binding site 4 out of 5 in 5kwe

Go back to Chlorine Binding Sites List in 5kwe
Chlorine binding site 4 out of 5 in the Thermostable Mutant of Halohydrin Dehalogenase Hhec - C153N


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Thermostable Mutant of Halohydrin Dehalogenase Hhec - C153N within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:15.4
occ:1.00
O C:HOH433 2.9 12.7 1.0
O C:HOH456 3.0 8.9 1.0
O C:HOH586 3.3 16.9 1.0
N C:LEU178 3.5 7.4 1.0
CE2 C:TYR187 3.5 8.1 1.0
CD2 C:TYR187 3.6 5.8 1.0
N C:TYR177 3.6 9.1 1.0
CA C:ASN176 3.6 6.6 1.0
CB C:LEU178 3.7 8.7 1.0
C C:ASN176 3.9 9.4 1.0
CE1 C:PHE12 3.9 8.3 1.0
N C:ASN176 4.1 7.7 1.0
O C:PRO175 4.1 7.4 1.0
C C:PRO175 4.1 6.1 1.0
CB C:PRO175 4.1 8.1 1.0
CA C:LEU178 4.1 8.2 1.0
OD1 C:ASN176 4.2 9.1 1.0
CD2 C:PHE186 4.3 9.4 1.0
O C:LEU178 4.3 8.5 1.0
CB C:PHE186 4.3 8.9 1.0
C C:TYR177 4.5 7.3 1.0
CA C:TYR177 4.5 8.8 1.0
O C:HOH405 4.6 9.4 1.0
CD1 C:PHE12 4.6 6.5 1.0
CG C:PHE186 4.7 9.3 1.0
C C:LEU178 4.7 8.2 1.0
O C:ASN176 4.7 7.4 1.0
CA C:PRO175 4.8 5.4 1.0
CZ C:PHE12 4.8 8.2 1.0
CZ C:TYR187 4.8 9.5 1.0
CG C:TYR187 4.9 10.4 1.0
CB C:ASN176 4.9 7.1 1.0
CG C:LEU178 4.9 7.3 1.0
CG C:PRO175 5.0 6.5 1.0
CG C:ASN176 5.0 11.1 1.0

Chlorine binding site 5 out of 5 in 5kwe

Go back to Chlorine Binding Sites List in 5kwe
Chlorine binding site 5 out of 5 in the Thermostable Mutant of Halohydrin Dehalogenase Hhec - C153N


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Thermostable Mutant of Halohydrin Dehalogenase Hhec - C153N within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl301

b:10.7
occ:0.70
O D:HOH431 2.9 15.7 1.0
O D:HOH487 3.1 9.5 1.0
O D:HOH585 3.3 20.9 1.0
N D:LEU178 3.5 7.3 1.0
CE2 D:TYR187 3.5 8.5 1.0
CD2 D:TYR187 3.6 8.6 1.0
N D:TYR177 3.6 7.2 1.0
CA D:ASN176 3.6 7.8 1.0
CB D:LEU178 3.8 7.9 1.0
C D:ASN176 3.8 8.7 1.0
CE1 D:PHE12 3.8 9.9 1.0
N D:ASN176 4.0 8.2 1.0
C D:PRO175 4.0 7.0 1.0
O D:PRO175 4.1 8.5 1.0
CB D:PRO175 4.1 8.9 1.0
CA D:LEU178 4.2 7.0 1.0
OD1 D:ASN176 4.2 11.2 1.0
CD2 D:PHE186 4.3 9.1 1.0
O D:LEU178 4.3 9.4 1.0
CB D:PHE186 4.4 8.4 1.0
CA D:TYR177 4.5 7.2 1.0
C D:TYR177 4.5 7.0 1.0
CD1 D:PHE12 4.5 8.1 1.0
O D:HOH410 4.5 10.8 1.0
O D:ASN176 4.7 7.7 1.0
CA D:PRO175 4.7 6.7 1.0
CZ D:PHE12 4.7 9.2 1.0
C D:LEU178 4.8 9.7 1.0
CG D:PHE186 4.8 9.1 1.0
CZ D:TYR187 4.8 9.3 1.0
CB D:ASN176 4.8 8.3 1.0
CG D:TYR187 4.9 8.1 1.0
CG D:LEU178 4.9 10.6 1.0
CG D:ASN176 4.9 8.8 1.0
CG D:PRO175 5.0 9.2 1.0

Reference:

H.Arabnejad, M.Dal Lago, P.A.Jekel, R.J.Floor, A.W.H.Thunnissen, A.C.Terwisscha Van Scheltinga, H.J.Wijma, D.B.Janssen. A Robust Cosolvent-Compatible Halohydrin Dehalogenase By Computational Library Design. Protein Eng. Des. Sel. V. 30 173 2017.
ISSN: ESSN 1741-0134
PubMed: 27999093
DOI: 10.1093/PROTEIN/GZW068
Page generated: Sat Jul 12 04:15:15 2025

Last articles

Cl in 7H7S
Cl in 7H7R
Cl in 7H7N
Cl in 7H7J
Cl in 7H7L
Cl in 7H7I
Cl in 7H7K
Cl in 7H7G
Cl in 7H7E
Cl in 7H7C
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy