Atomistry » Chlorine » PDB 5kvy-5l55 » 5kwe
Atomistry »
  Chlorine »
    PDB 5kvy-5l55 »
      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: Fri Jul 26 10:57:21 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy