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Chlorine in PDB 4z9f: Halohydrin Hydrogen-Halide-Lyase, Hhea

Protein crystallography data

The structure of Halohydrin Hydrogen-Halide-Lyase, Hhea, PDB code: 4z9f was solved by F.Watanabe, F.Yu, A.Ohtaki, Y.Yamanaka, K.Noguchi, M.Yohda, M.Odaka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.14 / 1.75
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 59.818, 59.882, 133.734, 85.39, 83.11, 80.32
R / Rfree (%) 18.9 / 23

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Halohydrin Hydrogen-Halide-Lyase, Hhea (pdb code 4z9f). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Halohydrin Hydrogen-Halide-Lyase, Hhea, PDB code: 4z9f:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4z9f

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Chlorine binding site 1 out of 8 in the Halohydrin Hydrogen-Halide-Lyase, Hhea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Halohydrin Hydrogen-Halide-Lyase, Hhea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:23.2
occ:1.00
O A:HOH450 3.0 24.5 1.0
ND2 A:ASN182 3.3 20.7 1.0
CD2 A:PHE186 3.6 22.4 1.0
CE2 A:PHE186 3.6 22.2 1.0
CB A:PHE180 3.7 21.0 1.0
N A:PHE180 3.8 20.0 1.0
CA A:ASN178 3.8 16.9 1.0
O A:PHE180 3.9 22.8 1.0
CB A:TYR185 4.0 24.8 1.0
N A:PHE179 4.1 22.7 1.0
N A:ASN178 4.1 17.0 1.0
C A:ASN178 4.1 22.6 1.0
C A:PRO177 4.1 18.8 1.0
CB A:PRO177 4.2 19.3 1.0
CD2 A:TYR185 4.2 19.8 1.0
CE1 A:PHE12 4.2 18.4 1.0
CA A:PHE180 4.2 22.0 1.0
O A:PRO177 4.2 18.0 1.0
CD1 A:PHE180 4.2 19.1 1.0
CG A:TYR185 4.4 22.5 1.0
CG A:PHE180 4.5 18.2 1.0
C A:PHE180 4.5 21.1 1.0
CG A:ASN182 4.6 17.6 1.0
OD1 A:ASN178 4.6 23.4 1.0
CA A:PRO177 4.8 18.1 1.0
C A:PHE179 4.8 22.1 1.0
CG A:PHE186 4.9 22.5 1.0
O A:HOH402 4.9 24.5 1.0
O A:ASN178 4.9 18.7 1.0
CA A:PHE179 4.9 21.8 1.0
CG A:PRO177 5.0 20.0 1.0
CZ A:PHE186 5.0 24.7 1.0

Chlorine binding site 2 out of 8 in 4z9f

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Chlorine binding site 2 out of 8 in the Halohydrin Hydrogen-Halide-Lyase, Hhea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Halohydrin Hydrogen-Halide-Lyase, Hhea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:21.0
occ:1.00
O B:HOH465 3.2 24.9 1.0
ND2 B:ASN182 3.3 16.5 1.0
CD2 B:PHE186 3.5 21.1 1.0
O B:HOH528 3.5 32.1 1.0
CE2 B:PHE186 3.5 24.4 1.0
CB B:PHE180 3.6 17.6 1.0
N B:PHE180 3.7 18.6 1.0
CA B:ASN178 3.8 18.5 1.0
O B:PHE180 3.9 18.4 1.0
CB B:TYR185 4.0 21.2 1.0
N B:PHE179 4.0 19.8 1.0
N B:ASN178 4.1 17.7 1.0
C B:ASN178 4.1 19.4 1.0
C B:PRO177 4.1 15.8 1.0
CD2 B:TYR185 4.1 23.8 1.0
CB B:PRO177 4.1 17.6 1.0
CA B:PHE180 4.1 18.6 1.0
O B:PRO177 4.2 17.2 1.0
CE1 B:PHE12 4.2 16.5 1.0
CD1 B:PHE180 4.2 17.1 1.0
CG B:PHE180 4.4 19.2 1.0
CG B:TYR185 4.5 20.4 1.0
C B:PHE180 4.5 19.2 1.0
CG B:ASN182 4.6 18.6 1.0
OD1 B:ASN178 4.7 23.6 1.0
C B:PHE179 4.8 22.6 1.0
CG B:PHE186 4.8 23.5 1.0
CG B:PRO177 4.8 15.5 1.0
CA B:PRO177 4.8 16.6 1.0
CZ B:PHE186 4.9 23.1 1.0
CA B:PHE179 4.9 22.2 1.0
O B:ASN178 4.9 17.6 1.0

Chlorine binding site 3 out of 8 in 4z9f

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Chlorine binding site 3 out of 8 in the Halohydrin Hydrogen-Halide-Lyase, Hhea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Halohydrin Hydrogen-Halide-Lyase, Hhea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:23.6
occ:1.00
O C:HOH452 3.1 28.0 1.0
ND2 C:ASN182 3.3 21.6 1.0
CB C:PHE180 3.6 16.6 1.0
N C:PHE180 3.7 18.1 1.0
CD2 C:PHE186 3.7 21.6 1.0
O C:HOH510 3.7 32.0 1.0
CA C:ASN178 3.7 20.1 1.0
CE2 C:PHE186 3.8 23.6 1.0
O C:PHE180 3.9 20.9 1.0
CB C:TYR185 4.0 23.6 1.0
N C:PHE179 4.0 19.1 1.0
C C:ASN178 4.0 17.1 1.0
N C:ASN178 4.0 17.9 1.0
CA C:PHE180 4.1 18.9 1.0
C C:PRO177 4.1 18.4 1.0
CB C:PRO177 4.2 22.2 1.0
CD2 C:TYR185 4.2 25.9 1.0
O C:PRO177 4.2 16.6 1.0
CE1 C:PHE12 4.3 23.8 1.0
CD1 C:PHE180 4.3 19.1 1.0
CG C:PHE180 4.4 17.5 1.0
C C:PHE180 4.5 16.8 1.0
CG C:TYR185 4.5 23.4 1.0
CG C:ASN182 4.6 19.1 1.0
OD1 C:ASN178 4.6 23.5 1.0
C C:PHE179 4.7 16.3 1.0
O C:ASN178 4.8 16.6 1.0
CA C:PRO177 4.8 19.2 1.0
CA C:PHE179 4.8 16.3 1.0
CG C:PHE186 5.0 25.1 1.0

Chlorine binding site 4 out of 8 in 4z9f

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Chlorine binding site 4 out of 8 in the Halohydrin Hydrogen-Halide-Lyase, Hhea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Halohydrin Hydrogen-Halide-Lyase, Hhea within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl301

b:26.0
occ:1.00
ND2 D:ASN182 3.4 25.5 1.0
CB D:PHE180 3.6 23.4 1.0
CD2 D:PHE186 3.7 29.1 1.0
N D:PHE180 3.8 21.9 1.0
CA D:ASN178 3.8 21.1 1.0
CE2 D:PHE186 3.8 29.1 1.0
O D:PHE180 3.9 26.1 1.0
CB D:TYR185 4.0 29.1 1.0
CD2 D:TYR185 4.0 26.8 1.0
O D:PRO177 4.1 20.9 1.0
C D:PRO177 4.1 20.4 1.0
C D:ASN178 4.1 20.8 1.0
N D:PHE179 4.1 20.6 1.0
CB D:PRO177 4.1 21.1 1.0
N D:ASN178 4.1 17.8 1.0
CE1 D:PHE12 4.1 21.3 1.0
CA D:PHE180 4.2 22.8 1.0
CD1 D:PHE180 4.2 23.2 1.0
CG D:PHE180 4.4 22.2 1.0
CG D:TYR185 4.5 30.1 1.0
C D:PHE180 4.5 24.1 1.0
OD1 D:ASN178 4.5 25.2 1.0
CG D:ASN182 4.6 23.9 1.0
CA D:PRO177 4.8 19.6 1.0
C D:PHE179 4.8 21.3 1.0
O D:ASN178 4.8 21.4 1.0
CG D:PHE186 4.9 29.6 1.0
CA D:PHE179 4.9 21.9 1.0
O D:HOH453 4.9 24.8 1.0
CD1 D:PHE12 5.0 20.8 1.0
CG D:PRO177 5.0 21.1 1.0

Chlorine binding site 5 out of 8 in 4z9f

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Chlorine binding site 5 out of 8 in the Halohydrin Hydrogen-Halide-Lyase, Hhea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Halohydrin Hydrogen-Halide-Lyase, Hhea within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl301

b:23.8
occ:1.00
O E:HOH434 3.1 24.9 1.0
ND2 E:ASN182 3.3 22.6 1.0
CD2 E:PHE186 3.6 25.3 1.0
O E:HOH506 3.6 39.5 1.0
CE2 E:PHE186 3.6 24.0 1.0
CB E:PHE180 3.7 23.2 1.0
N E:PHE180 3.7 16.5 1.0
CA E:ASN178 3.8 19.8 1.0
O E:PHE180 3.8 21.4 1.0
N E:PHE179 4.1 20.2 1.0
CB E:TYR185 4.1 23.2 1.0
C E:ASN178 4.1 21.3 1.0
N E:ASN178 4.1 17.9 1.0
CA E:PHE180 4.1 16.8 1.0
CD2 E:TYR185 4.1 21.4 1.0
C E:PRO177 4.2 19.6 1.0
CE1 E:PHE12 4.2 21.4 1.0
CB E:PRO177 4.2 21.6 1.0
CD1 E:PHE180 4.2 20.8 1.0
O E:PRO177 4.3 16.1 1.0
C E:PHE180 4.4 25.2 1.0
CG E:PHE180 4.4 19.9 1.0
CG E:TYR185 4.5 25.0 1.0
CG E:ASN182 4.5 22.0 1.0
OD1 E:ASN178 4.5 25.0 1.0
C E:PHE179 4.8 22.4 1.0
O E:ASN178 4.8 17.9 1.0
CG E:PRO177 4.9 23.1 1.0
CA E:PRO177 4.9 16.5 1.0
CG E:PHE186 4.9 22.6 1.0
CA E:PHE179 4.9 22.6 1.0
CZ E:PHE186 5.0 26.1 1.0

Chlorine binding site 6 out of 8 in 4z9f

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Chlorine binding site 6 out of 8 in the Halohydrin Hydrogen-Halide-Lyase, Hhea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Halohydrin Hydrogen-Halide-Lyase, Hhea within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl301

b:19.7
occ:1.00
O F:HOH490 3.0 25.0 1.0
ND2 F:ASN182 3.3 20.0 1.0
CA F:ASN178 3.6 17.4 1.0
CD2 F:PHE186 3.6 19.8 1.0
CB F:PHE180 3.6 16.3 1.0
N F:PHE180 3.7 17.1 1.0
CE2 F:PHE186 3.7 21.2 1.0
O F:PHE180 3.9 19.2 1.0
N F:PHE179 3.9 14.3 1.0
N F:ASN178 3.9 16.1 1.0
C F:ASN178 4.0 15.3 1.0
CB F:TYR185 4.0 20.0 1.0
CB F:PRO177 4.1 16.5 1.0
C F:PRO177 4.1 15.0 1.0
CD2 F:TYR185 4.1 25.8 1.0
CA F:PHE180 4.1 18.6 1.0
CD1 F:PHE180 4.2 17.3 1.0
O F:PRO177 4.3 14.6 1.0
CE1 F:PHE12 4.3 20.1 1.0
CG F:PHE180 4.4 16.7 1.0
CG F:TYR185 4.4 19.2 1.0
C F:PHE180 4.5 16.0 1.0
CG F:ASN182 4.6 17.0 1.0
OD1 F:ASN178 4.6 18.8 1.0
C F:PHE179 4.7 14.8 1.0
CA F:PRO177 4.7 16.4 1.0
O F:ASN178 4.8 14.3 1.0
CA F:PHE179 4.8 15.0 1.0
CB F:ASN178 4.9 18.1 1.0
CG F:PHE186 5.0 21.3 1.0

Chlorine binding site 7 out of 8 in 4z9f

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Chlorine binding site 7 out of 8 in the Halohydrin Hydrogen-Halide-Lyase, Hhea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Halohydrin Hydrogen-Halide-Lyase, Hhea within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl301

b:20.3
occ:1.00
O G:HOH516 2.9 27.8 1.0
ND2 G:ASN182 3.3 19.7 1.0
CD2 G:PHE186 3.5 20.2 1.0
CE2 G:PHE186 3.6 21.2 1.0
N G:PHE180 3.8 17.9 1.0
CB G:PHE180 3.8 17.1 1.0
CA G:ASN178 3.8 17.1 1.0
O G:PHE180 3.9 16.2 1.0
CB G:TYR185 4.0 17.0 1.0
N G:PHE179 4.0 17.1 1.0
CB G:PRO177 4.0 18.9 1.0
C G:ASN178 4.1 18.2 1.0
N G:ASN178 4.1 16.7 1.0
CD2 G:TYR185 4.1 22.6 1.0
CE1 G:PHE12 4.1 23.0 1.0
C G:PRO177 4.2 15.7 1.0
CD1 G:PHE180 4.2 18.0 1.0
CA G:PHE180 4.3 18.2 1.0
O G:PRO177 4.3 16.2 1.0
CG G:TYR185 4.5 18.3 1.0
CG G:PHE180 4.5 18.8 1.0
C G:PHE180 4.5 18.8 1.0
CG G:ASN182 4.6 20.4 1.0
OD1 G:ASN178 4.7 21.3 1.0
CA G:PRO177 4.8 15.7 1.0
O G:ASN178 4.8 16.6 1.0
C G:PHE179 4.8 16.9 1.0
CG G:PHE186 4.9 19.4 1.0
CA G:PHE179 4.9 16.6 1.0
CZ G:PHE186 4.9 23.0 1.0
CZ G:PHE12 5.0 19.8 1.0
CD1 G:PHE12 5.0 20.1 1.0

Chlorine binding site 8 out of 8 in 4z9f

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Chlorine binding site 8 out of 8 in the Halohydrin Hydrogen-Halide-Lyase, Hhea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Halohydrin Hydrogen-Halide-Lyase, Hhea within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl301

b:23.7
occ:1.00
O H:HOH477 3.0 26.1 1.0
ND2 H:ASN182 3.3 26.7 1.0
CD2 H:PHE186 3.6 26.6 1.0
CE2 H:PHE186 3.6 27.0 1.0
N H:PHE180 3.7 21.7 1.0
CA H:ASN178 3.7 18.8 1.0
CB H:PHE180 3.7 20.0 1.0
O H:PHE180 3.8 21.9 1.0
N H:PHE179 4.0 21.4 1.0
C H:ASN178 4.0 19.5 1.0
N H:ASN178 4.1 14.9 1.0
CB H:TYR185 4.1 27.8 1.0
CB H:PRO177 4.1 19.7 1.0
CA H:PHE180 4.1 21.0 1.0
CD2 H:TYR185 4.1 28.7 1.0
C H:PRO177 4.2 16.1 1.0
CE1 H:PHE12 4.2 21.2 1.0
CD1 H:PHE180 4.2 19.3 1.0
O H:PRO177 4.4 18.6 1.0
C H:PHE180 4.4 20.1 1.0
CG H:PHE180 4.5 18.9 1.0
CG H:TYR185 4.5 29.9 1.0
CG H:ASN182 4.5 24.9 1.0
OD1 H:ASN178 4.5 24.4 1.0
C H:PHE179 4.7 20.9 1.0
O H:ASN178 4.7 16.4 1.0
CA H:PRO177 4.8 19.2 1.0
CA H:PHE179 4.8 19.8 1.0
CG H:PHE186 4.9 26.1 1.0
CZ H:PHE186 4.9 30.4 1.0
CB H:ASN178 5.0 17.1 1.0

Reference:

F.Watanabe, F.Yu, A.Ohtaki, Y.Yamanaka, K.Noguchi, M.Yohda, M.Odaka. Crystal Structures of Halohydrin Hydrogen-Halide-Lyases From Corynebacterium Sp. N-1074 Proteins V. 83 2230 2015.
ISSN: ESSN 1097-0134
PubMed: 26422370
DOI: 10.1002/PROT.24938
Page generated: Sat Dec 12 11:27:39 2020

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