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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

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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

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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

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