Chlorine in PDB 8oxf: Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System

Protein crystallography data

The structure of Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System, PDB code: 8oxf was solved by M.Majeric Elenkov, Z.Stefanic, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 56.61 / 1.77
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 60.16, 60.06, 137.11, 81.73, 80.26, 81.72
R / Rfree (%) 19.7 / 24.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System (pdb code 8oxf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System, PDB code: 8oxf:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 8oxf

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Chlorine binding site 1 out of 8 in the Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:28.5
occ:1.00
O A:HOH464 3.3 28.5 1.0
ND2 A:ASN182 3.3 20.6 1.0
CD2 A:PHE186 3.5 27.3 1.0
CE2 A:PHE186 3.5 25.3 1.0
N A:PHE180 3.6 18.8 1.0
CB A:PHE180 3.6 20.5 1.0
O A:PHE180 3.7 20.8 1.0
CB A:TYR185 4.0 26.6 1.0
CA A:PHE180 4.0 19.3 1.0
N A:PHE179 4.0 19.8 1.0
CA A:ALA178 4.0 20.8 1.0
CB A:PRO177 4.1 24.1 1.0
CE1 A:PHE12 4.1 18.8 1.0
CD2 A:TYR185 4.2 25.4 1.0
O A:PRO177 4.2 17.5 1.0
C A:PRO177 4.2 23.5 1.0
C A:ALA178 4.2 18.1 1.0
CD2 A:PHE180 4.2 20.9 1.0
N A:ALA178 4.2 17.9 1.0
C A:PHE180 4.3 22.6 1.0
CG A:PHE180 4.4 23.2 1.0
CG A:PRO177 4.4 23.8 1.0
CG A:TYR185 4.5 26.7 1.0
CG A:ASN182 4.6 20.1 1.0
C A:PHE179 4.7 20.3 1.0
CA A:PHE179 4.8 20.1 1.0
CG A:PHE186 4.8 24.4 1.0
CA A:PRO177 4.8 19.9 1.0
CZ A:PHE186 4.8 28.6 1.0
O A:ALA178 5.0 18.9 1.0
CZ A:PHE12 5.0 21.4 1.0

Chlorine binding site 2 out of 8 in 8oxf

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Chlorine binding site 2 out of 8 in the Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:22.4
occ:1.00
O B:HOH451 2.9 26.2 1.0
O B:HOH604 3.2 30.6 1.0
ND2 B:ASN182 3.3 18.7 1.0
CB B:PHE180 3.5 16.3 1.0
CD2 B:PHE186 3.5 21.0 1.0
N B:PHE180 3.6 14.5 1.0
CE2 B:PHE186 3.7 21.0 1.0
O B:PHE180 3.8 17.3 1.0
CA B:ALA178 3.9 19.1 1.0
N B:PHE179 3.9 17.0 1.0
CA B:PHE180 4.0 15.8 1.0
CB B:PRO177 4.0 20.2 1.0
C B:ALA178 4.1 14.5 1.0
C B:PRO177 4.1 19.4 1.0
N B:ALA178 4.1 17.8 1.0
CD2 B:PHE180 4.2 18.8 1.0
O B:PRO177 4.2 16.7 1.0
CB B:TYR185 4.2 20.3 1.0
CE1 B:PHE12 4.3 23.5 1.0
CG B:PHE180 4.3 17.2 1.0
C B:PHE180 4.4 17.7 1.0
CG B:PRO177 4.4 20.9 1.0
CD2 B:TYR185 4.4 19.7 1.0
CG B:ASN182 4.6 20.8 1.0
C B:PHE179 4.6 15.1 1.0
CG B:TYR185 4.7 20.9 1.0
CA B:PRO177 4.7 18.3 1.0
CA B:PHE179 4.7 16.5 1.0
CG B:PHE186 4.8 18.6 1.0
O B:HOH482 4.8 24.8 1.0
O B:ALA178 4.9 17.6 1.0

Chlorine binding site 3 out of 8 in 8oxf

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Chlorine binding site 3 out of 8 in the Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:29.6
occ:1.00
O C:HOH597 3.3 34.5 1.0
ND2 C:ASN182 3.4 17.8 1.0
CD2 C:PHE186 3.5 20.2 1.0
CE2 C:PHE186 3.6 19.2 1.0
CB C:PHE180 3.6 20.1 1.0
N C:PHE180 3.7 18.4 1.0
O C:PHE180 3.9 19.1 1.0
N C:PHE179 4.0 18.5 1.0
CA C:ALA178 4.0 17.4 1.0
CB C:TYR185 4.1 25.3 1.0
CB C:PRO177 4.1 19.1 1.0
CA C:PHE180 4.1 17.0 1.0
CE1 C:PHE12 4.2 21.1 1.0
C C:ALA178 4.2 16.2 1.0
C C:PRO177 4.2 17.4 1.0
N C:ALA178 4.2 18.1 1.0
O C:PRO177 4.3 15.4 1.0
CD2 C:PHE180 4.3 20.7 1.0
CD2 C:TYR185 4.3 26.3 1.0
CG C:PRO177 4.3 19.0 1.0
CG C:PHE180 4.5 20.7 1.0
C C:PHE180 4.5 19.4 1.0
CG C:TYR185 4.6 29.1 1.0
O C:HOH403 4.6 26.3 1.0
CG C:ASN182 4.7 20.5 1.0
O C:HOH561 4.7 30.7 1.0
C C:PHE179 4.7 18.2 1.0
CA C:PHE179 4.8 17.1 1.0
CA C:PRO177 4.8 17.4 1.0
CG C:PHE186 4.8 21.9 1.0
CZ C:PHE186 4.9 22.9 1.0
O C:ALA178 4.9 17.2 1.0
CZ C:PHE12 5.0 17.6 1.0

Chlorine binding site 4 out of 8 in 8oxf

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Chlorine binding site 4 out of 8 in the Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl301

b:23.3
occ:1.00
O D:HOH515 2.9 24.8 1.0
O D:HOH617 3.2 27.6 1.0
ND2 D:ASN182 3.4 17.8 1.0
CD2 D:PHE186 3.6 24.3 1.0
CE2 D:PHE186 3.6 21.9 1.0
N D:PHE180 3.7 18.5 1.0
CB D:PHE180 3.7 16.5 1.0
O D:PHE180 3.9 18.2 1.0
N D:PHE179 4.0 17.2 1.0
CA D:ALA178 4.1 17.6 1.0
CB D:TYR185 4.2 25.3 1.0
CA D:PHE180 4.2 17.4 1.0
C D:ALA178 4.2 18.2 1.0
CD2 D:TYR185 4.3 20.2 1.0
CE1 D:PHE12 4.3 19.7 1.0
C D:PRO177 4.3 17.8 1.0
N D:ALA178 4.3 17.8 1.0
CD2 D:PHE180 4.3 15.0 1.0
O D:PRO177 4.3 17.5 1.0
CB D:PRO177 4.4 19.0 1.0
CG D:PHE180 4.5 16.9 1.0
C D:PHE180 4.5 19.3 1.0
CG D:TYR185 4.6 26.9 1.0
CG D:ASN182 4.7 19.2 1.0
CG D:PRO177 4.7 20.3 1.0
O D:HOH623 4.7 28.0 1.0
C D:PHE179 4.7 19.2 1.0
CA D:PHE179 4.8 19.0 1.0
CG D:PHE186 4.9 24.6 1.0
CZ D:PHE186 4.9 25.9 1.0
CA D:PRO177 5.0 18.0 1.0

Chlorine binding site 5 out of 8 in 8oxf

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Chlorine binding site 5 out of 8 in the Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl301

b:26.9
occ:1.00
O E:HOH615 3.4 31.8 1.0
ND2 E:ASN182 3.4 22.0 1.0
O E:HOH456 3.4 30.2 1.0
CB E:PHE180 3.6 22.0 1.0
CD2 E:PHE186 3.6 23.0 1.0
N E:PHE180 3.6 21.4 1.0
CE2 E:PHE186 3.6 21.0 1.0
O E:PHE180 3.8 21.2 1.0
N E:PHE179 3.9 18.8 1.0
CA E:ALA178 4.0 22.1 1.0
CB E:PRO177 4.0 21.8 1.0
CA E:PHE180 4.1 19.7 1.0
CD2 E:PHE180 4.1 17.5 1.0
C E:ALA178 4.1 20.0 1.0
C E:PRO177 4.1 19.8 1.0
CE1 E:PHE12 4.2 19.7 1.0
CB E:TYR185 4.2 23.5 1.0
N E:ALA178 4.2 21.9 1.0
O E:PRO177 4.3 20.4 1.0
CD2 E:TYR185 4.3 23.7 1.0
CG E:PHE180 4.3 18.8 1.0
CG E:PRO177 4.4 22.7 1.0
C E:PHE180 4.4 18.2 1.0
C E:PHE179 4.7 17.2 1.0
CG E:TYR185 4.7 24.3 1.0
CG E:ASN182 4.7 18.8 1.0
CA E:PRO177 4.7 19.4 1.0
CA E:PHE179 4.8 18.7 1.0
CG E:PHE186 4.9 22.6 1.0
O E:ALA178 4.9 20.6 1.0
CZ E:PHE12 5.0 19.7 1.0
CZ E:PHE186 5.0 28.1 1.0

Chlorine binding site 6 out of 8 in 8oxf

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Chlorine binding site 6 out of 8 in the Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl301

b:23.0
occ:1.00
O F:HOH473 3.0 29.2 1.0
ND2 F:ASN182 3.5 22.0 1.0
CD2 F:PHE186 3.7 28.0 1.0
CE2 F:PHE186 3.7 23.4 1.0
CB F:PHE180 3.8 18.4 1.0
N F:PHE180 3.8 19.9 1.0
O F:PHE180 3.9 17.6 1.0
CA F:ALA178 4.0 18.7 1.0
N F:PHE179 4.0 19.9 1.0
CB F:TYR185 4.1 22.8 1.0
C F:ALA178 4.2 17.5 1.0
N F:ALA178 4.2 16.5 1.0
C F:PRO177 4.2 15.9 1.0
CA F:PHE180 4.2 18.9 1.0
O F:PRO177 4.3 13.5 1.0
CE1 F:PHE12 4.3 17.2 1.0
CB F:PRO177 4.3 17.2 1.0
CD2 F:TYR185 4.3 24.9 1.0
CD2 F:PHE180 4.4 18.0 1.0
CG F:PHE180 4.5 17.8 1.0
C F:PHE180 4.6 19.1 1.0
CG F:TYR185 4.6 26.4 1.0
CG F:PRO177 4.6 21.6 1.0
O F:HOH541 4.6 29.1 1.0
CG F:ASN182 4.7 21.9 1.0
C F:PHE179 4.8 20.7 1.0
CA F:PHE179 4.8 16.2 1.0
CA F:PRO177 4.9 19.0 1.0
O F:ALA178 5.0 16.1 1.0
O F:HOH405 5.0 27.3 1.0
CG F:PHE186 5.0 26.2 1.0

Chlorine binding site 7 out of 8 in 8oxf

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Chlorine binding site 7 out of 8 in the Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl301

b:24.7
occ:1.00
O G:HOH428 3.0 27.4 1.0
ND2 G:ASN182 3.5 21.1 1.0
CD2 G:PHE186 3.6 28.9 1.0
N G:PHE180 3.6 21.8 1.0
CB G:PHE180 3.6 18.5 1.0
CE2 G:PHE186 3.7 23.4 1.0
CA G:ALA178 3.7 21.5 1.0
N G:PHE179 3.8 19.7 1.0
O G:PHE180 3.9 22.4 1.0
N G:ALA178 3.9 18.8 1.0
C G:ALA178 4.0 20.9 1.0
C G:PRO177 4.0 21.3 1.0
CD2 G:TYR185 4.1 27.6 1.0
CB G:TYR185 4.1 25.8 1.0
CA G:PHE180 4.1 20.2 1.0
O G:PRO177 4.1 19.6 1.0
CB G:PRO177 4.1 20.2 1.0
CE1 G:PHE12 4.3 19.9 1.0
CD2 G:PHE180 4.4 16.9 1.0
CG G:TYR185 4.5 29.6 1.0
CG G:PHE180 4.5 17.4 1.0
C G:PHE180 4.5 19.7 1.0
CG G:PRO177 4.6 21.2 1.0
C G:PHE179 4.7 17.9 1.0
CA G:PRO177 4.7 19.3 1.0
CA G:PHE179 4.7 19.8 1.0
O G:ALA178 4.8 15.5 1.0
CG G:ASN182 4.8 21.9 1.0
CG G:PHE186 4.9 25.4 1.0

Chlorine binding site 8 out of 8 in 8oxf

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Chlorine binding site 8 out of 8 in the Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl301

b:19.9
occ:1.00
O H:HOH540 3.0 23.6 1.0
ND2 H:ASN182 3.3 19.1 1.0
CD2 H:PHE186 3.6 17.6 1.0
O H:HOH594 3.6 26.5 1.0
CB H:PHE180 3.7 16.2 1.0
CE2 H:PHE186 3.7 18.5 1.0
N H:PHE180 3.7 14.0 1.0
CA H:ALA178 3.8 19.7 1.0
N H:PHE179 4.0 18.8 1.0
O H:PHE180 4.0 20.7 1.0
CB H:PRO177 4.1 19.5 1.0
C H:PRO177 4.1 17.8 1.0
C H:ALA178 4.1 18.6 1.0
N H:ALA178 4.1 16.0 1.0
CE1 H:PHE12 4.1 21.2 1.0
CB H:TYR185 4.1 21.4 1.0
O H:PRO177 4.2 15.4 1.0
CA H:PHE180 4.2 18.8 1.0
CD2 H:TYR185 4.3 22.7 1.0
CD2 H:PHE180 4.3 15.4 1.0
CG H:PRO177 4.4 20.6 1.0
CG H:PHE180 4.5 17.2 1.0
C H:PHE180 4.6 16.2 1.0
CG H:ASN182 4.6 18.7 1.0
CG H:TYR185 4.6 19.7 1.0
CA H:PRO177 4.7 17.2 1.0
C H:PHE179 4.8 16.8 1.0
CA H:PHE179 4.8 16.4 1.0
CZ H:PHE12 4.9 15.4 1.0
O H:ALA178 4.9 17.1 1.0
CG H:PHE186 4.9 18.4 1.0
O H:HOH411 4.9 23.3 1.0

Reference:

M.Majeric Elenkov, Z.Stefanic. Enantioselective Synthesis of Fluorine-Containing Building Blocks By Employing Mutant Hhdh in A Two-Phase System To Be Published.
Page generated: Tue Jul 30 11:19:29 2024

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