Chlorine in PDB 5b12: Crystal Structure of the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074

Protein crystallography data

The structure of Crystal Structure of the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074, PDB code: 5b12 was solved by F.Watanabe, F.Yu, A.Ohtaki, Y.Yamanaka, K.Noguchi, M.Odaka, M.Yohda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.13 / 1.72
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 120.913, 215.005, 104.864, 90.00, 90.00, 90.00
R / Rfree (%) 16.2 / 19.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074 (pdb code 5b12). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074, PDB code: 5b12:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 5b12

Go back to Chlorine Binding Sites List in 5b12
Chlorine binding site 1 out of 6 in the Crystal Structure of the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074


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 the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:23.0
occ:1.00
 O A:HOH575 3.0 27.7 1.0
NE2 A:GLN161 3.1 19.2 1.0
ND2 A:ASN166 3.3 17.9 1.0
N A:THR164 3.6 13.8 1.0
CD1 A:PHE170 3.6 17.0 1.0
O A:THR164 3.6 19.6 1.0
CE1 A:PHE170 3.6 19.4 1.0
O A:HOH437 3.7 27.4 1.0
CA A:HIS162 3.8 15.3 1.0
CB A:THR164 3.8 15.4 1.0
N A:TRP163 3.8 14.4 1.0
C A:HIS162 3.9 15.9 1.0
CG A:GLN161 3.9 17.1 1.0
CD A:GLN161 4.0 18.0 1.0
CA A:THR164 4.1 15.0 1.0
N A:HIS162 4.2 12.2 1.0
C A:THR164 4.3 19.5 1.0
OG1 A:THR164 4.3 16.5 1.0
CB A:TYR169 4.3 20.2 1.0
CG A:ASN166 4.3 20.6 1.0
CD1 A:TYR169 4.4 19.7 1.0
C A:GLN161 4.4 13.6 1.0
O A:GLN161 4.4 15.8 1.0
OD1 A:ASN166 4.5 22.6 1.0
O A:HIS162 4.5 14.2 1.0
ND1 A:HIS162 4.5 25.0 1.0
C A:TRP163 4.6 15.1 1.0
CA A:TRP163 4.7 16.1 1.0
CB A:GLN161 4.7 14.4 1.0
CG A:TYR169 4.7 20.6 1.0
CG A:PHE170 4.8 18.7 1.0
OH A:TYR19 4.9 16.8 1.0
CZ A:PHE170 4.9 17.6 1.0
CE1 A:TYR19 4.9 19.2 1.0

Chlorine binding site 2 out of 6 in 5b12

Go back to Chlorine Binding Sites List in 5b12
Chlorine binding site 2 out of 6 in the Crystal Structure of the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074


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 the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:28.1
occ:1.00
 NE2 B:GLN161 3.0 22.7 1.0
ND2 B:ASN166 3.1 19.6 1.0
O B:HOH615 3.2 25.8 1.0
CE2 B:PHE170 3.4 19.8 1.0
N B:THR164 3.6 13.3 1.0
O B:THR164 3.6 16.1 1.0
CG B:GLN161 3.7 15.1 1.0
CA B:HIS162 3.8 14.2 1.0
N B:TRP163 3.8 14.0 1.0
CD B:GLN161 3.8 22.4 1.0
CB B:THR164 3.9 13.7 1.0
C B:HIS162 3.9 13.7 1.0
CD2 B:PHE170 3.9 17.9 1.0
N B:HIS162 4.2 12.8 1.0
CA B:THR164 4.2 13.4 1.0
CG B:ASN166 4.3 18.5 1.0
O B:HOH401 4.3 23.4 1.0
O B:GLN161 4.3 12.6 1.0
CD2 B:TYR169 4.3 16.8 1.0
C B:GLN161 4.3 11.8 1.0
C B:THR164 4.3 13.1 1.0
CB B:TYR169 4.5 21.1 1.0
OD1 B:ASN166 4.6 21.8 1.0
OG1 B:THR164 4.6 14.1 1.0
CZ B:PHE170 4.6 19.8 1.0
CB B:GLN161 4.6 14.2 1.0
O B:HIS162 4.6 12.4 1.0
C B:TRP163 4.6 14.7 1.0
ND1 B:HIS162 4.6 18.4 1.0
CA B:TRP163 4.7 14.3 1.0
OH B:TYR19 4.8 16.5 1.0
CG B:TYR169 4.8 19.1 1.0
CE1 B:TYR19 4.9 16.8 1.0
CG2 B:THR164 5.0 16.4 1.0

Chlorine binding site 3 out of 6 in 5b12

Go back to Chlorine Binding Sites List in 5b12
Chlorine binding site 3 out of 6 in the Crystal Structure of the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:21.0
occ:1.00
 O C:HOH584 3.0 24.6 1.0
NE2 C:GLN161 3.2 18.1 1.0
ND2 C:ASN166 3.3 15.3 1.0
N C:THR164 3.6 16.0 1.0
CD2 C:PHE170 3.6 17.5 1.0
O C:THR164 3.6 17.2 1.0
CE2 C:PHE170 3.7 15.7 1.0
CA C:HIS162 3.7 14.0 1.0
CB C:THR164 3.7 13.3 1.0
O C:HOH424 3.7 26.9 1.0
N C:TRP163 3.8 12.8 1.0
C C:HIS162 3.8 14.2 1.0
CG C:GLN161 3.9 14.5 1.0
CD C:GLN161 4.0 15.7 1.0
CA C:THR164 4.1 14.6 1.0
N C:HIS162 4.1 13.8 1.0
CB C:TYR169 4.2 16.1 1.0
C C:THR164 4.3 16.5 1.0
OG1 C:THR164 4.3 15.2 1.0
CD2 C:TYR169 4.4 16.9 1.0
CG C:ASN166 4.4 17.3 1.0
C C:GLN161 4.4 14.8 1.0
O C:GLN161 4.5 15.3 1.0
O C:HIS162 4.5 14.8 1.0
ND1 C:HIS162 4.5 21.4 1.0
OD1 C:ASN166 4.6 19.9 1.0
C C:TRP163 4.6 15.0 1.0
CG C:TYR169 4.6 17.1 1.0
CB C:GLN161 4.7 12.9 1.0
CA C:TRP163 4.7 13.7 1.0
CG C:PHE170 4.8 17.0 1.0
CG2 C:THR164 4.9 17.2 1.0
OH C:TYR19 4.9 14.5 1.0
CZ C:PHE170 5.0 16.9 1.0
CE1 C:TYR19 5.0 15.0 1.0
CB C:HIS162 5.0 15.0 1.0

Chlorine binding site 4 out of 6 in 5b12

Go back to Chlorine Binding Sites List in 5b12
Chlorine binding site 4 out of 6 in the Crystal Structure of the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl301

b:22.4
occ:1.00
 O D:HOH576 3.0 30.1 1.0
NE2 D:GLN161 3.3 21.5 1.0
ND2 D:ASN166 3.3 18.0 1.0
N D:THR164 3.6 15.5 1.0
O D:THR164 3.6 18.2 1.0
CD1 D:PHE170 3.6 18.3 1.0
CE1 D:PHE170 3.6 20.2 1.0
CA D:HIS162 3.7 13.9 1.0
O D:HOH423 3.8 29.2 1.0
CG D:GLN161 3.8 18.2 1.0
CB D:THR164 3.8 16.2 1.0
N D:TRP163 3.8 18.0 1.0
C D:HIS162 3.8 13.1 1.0
CD D:GLN161 4.0 20.4 1.0
CA D:THR164 4.1 15.3 1.0
N D:HIS162 4.2 13.0 1.0
CB D:TYR169 4.2 19.5 1.0
C D:THR164 4.3 16.7 1.0
CD2 D:TYR169 4.3 20.1 1.0
CG D:ASN166 4.4 19.4 1.0
C D:GLN161 4.4 13.1 1.0
O D:GLN161 4.5 16.5 1.0
OG1 D:THR164 4.5 16.6 1.0
ND1 D:HIS162 4.5 21.3 1.0
O D:HIS162 4.5 15.1 1.0
OD1 D:ASN166 4.5 19.7 1.0
CG D:TYR169 4.6 17.9 1.0
C D:TRP163 4.6 15.1 1.0
CB D:GLN161 4.7 16.4 1.0
CA D:TRP163 4.7 16.8 1.0
CG D:PHE170 4.8 19.5 1.0
OH D:TYR19 4.9 17.6 1.0
CG2 D:THR164 4.9 16.8 1.0
CE1 D:TYR19 4.9 21.7 1.0
CZ D:PHE170 4.9 20.8 1.0

Chlorine binding site 5 out of 6 in 5b12

Go back to Chlorine Binding Sites List in 5b12
Chlorine binding site 5 out of 6 in the Crystal Structure of the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl301

b:17.4
occ:1.00
 O E:HOH570 3.0 25.1 1.0
NE2 E:GLN161 3.1 13.7 1.0
ND2 E:ASN166 3.3 13.1 1.0
N E:THR164 3.5 10.4 1.0
O E:THR164 3.6 12.4 1.0
CD2 E:PHE170 3.6 15.2 1.0
CE2 E:PHE170 3.7 13.0 1.0
CB E:THR164 3.7 10.0 1.0
CA E:HIS162 3.7 10.2 1.0
N E:TRP163 3.8 11.8 1.0
CG E:GLN161 3.8 11.3 1.0
C E:HIS162 3.9 12.9 1.0
O E:HOH435 3.9 24.6 1.0
CD E:GLN161 4.0 13.3 1.0
CA E:THR164 4.0 12.2 1.0
N E:HIS162 4.1 9.7 1.0
C E:THR164 4.2 11.7 1.0
OG1 E:THR164 4.3 12.0 1.0
CG E:ASN166 4.3 14.9 1.0
CB E:TYR169 4.4 14.3 1.0
CD2 E:TYR169 4.4 15.6 1.0
C E:GLN161 4.4 9.9 1.0
O E:GLN161 4.4 11.4 1.0
ND1 E:HIS162 4.4 20.4 1.0
O E:HIS162 4.5 12.0 1.0
OD1 E:ASN166 4.6 16.0 1.0
C E:TRP163 4.6 9.8 1.0
CB E:GLN161 4.6 11.0 1.0
CA E:TRP163 4.7 10.7 1.0
CG E:TYR169 4.8 14.4 1.0
CG2 E:THR164 4.8 13.1 1.0
CG E:PHE170 4.8 10.7 1.0
OH E:TYR19 4.9 14.6 1.0
CE1 E:TYR19 4.9 11.5 1.0
CZ E:PHE170 4.9 14.6 1.0

Chlorine binding site 6 out of 6 in 5b12

Go back to Chlorine Binding Sites List in 5b12
Chlorine binding site 6 out of 6 in the Crystal Structure of the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the B-Type Halohydrin Hydrogen-Halide-Lyase Mutant F71W/Q125T/D199H From Corynebacterium Sp. N-1074 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl301

b:28.1
occ:1.00
 O F:HOH538 2.9 30.4 1.0
NE2 F:GLN161 3.2 26.1 1.0
ND2 F:ASN166 3.3 21.4 1.0
CD1 F:PHE170 3.5 25.2 1.0
N F:THR164 3.6 20.9 1.0
CE1 F:PHE170 3.6 27.8 1.0
O F:THR164 3.6 25.3 1.0
CA F:HIS162 3.7 19.0 1.0
CG F:GLN161 3.8 24.5 1.0
CB F:THR164 3.8 25.5 1.0
N F:TRP163 3.8 20.1 1.0
C F:HIS162 3.9 20.8 1.0
O F:HOH410 4.0 29.4 1.0
CD F:GLN161 4.0 26.4 1.0
CA F:THR164 4.1 21.1 1.0
N F:HIS162 4.2 15.0 1.0
CB F:TYR169 4.2 25.0 1.0
C F:THR164 4.3 24.1 1.0
CG F:ASN166 4.4 23.1 1.0
ND1 F:HIS162 4.4 27.3 1.0
CD2 F:TYR169 4.4 20.9 1.0
OG1 F:THR164 4.4 22.5 1.0
C F:GLN161 4.4 17.7 1.0
O F:GLN161 4.4 21.2 1.0
O F:HIS162 4.6 22.4 1.0
OD1 F:ASN166 4.6 26.1 1.0
C F:TRP163 4.6 21.5 1.0
CG F:TYR169 4.7 21.6 1.0
CA F:TRP163 4.7 21.9 1.0
CG F:PHE170 4.7 27.8 1.0
CB F:GLN161 4.8 20.3 1.0
OH F:TYR19 4.8 24.5 1.0
CZ F:PHE170 4.9 23.1 1.0
CG2 F:THR164 5.0 21.5 1.0
CE1 F:TYR19 5.0 26.4 1.0

Reference:

F.Watanabe, F.Yu, A.Ohtaki, Y.Yamanaka, K.Noguchi, M.Odaka, M.Yohda. Improvement of Enantioselectivity of the B-Type Halohydrin Hydrogen-Halide-Lyase From Corynebacterium Sp. N-1074 J.Biosci.Bioeng. V. 122 270 2016.
ISSN: ISSN 1389-1723
PubMed: 27215832
DOI: 10.1016/J.JBIOSC.2016.02.003
Page generated: Sat Dec 12 11:31:42 2020

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