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Fluorine in PDB 4c5s: Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis

Enzymatic activity of Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis

All present enzymatic activity of Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis:
4.3.1.24;

Protein crystallography data

The structure of Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis, PDB code: 4c5s was solved by G.G.Wybenga, W.Szymanski, B.Wu, B.L.Feringa, D.B.Janssen, B.W.Dijkstra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 99.07 / 1.85
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 99.751, 146.185, 100.395, 90.00, 99.31, 90.00
R / Rfree (%) 17.835 / 20.528

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis (pdb code 4c5s). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis, PDB code: 4c5s:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 4c5s

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Fluorine binding site 1 out of 8 in the Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1678

b:24.6
occ:1.00
 FR A:BQ71678 0.0 24.6 1.0
CA A:BQ71678 1.3 22.9 1.0
FS A:BQ71678 2.1 24.6 1.0
CB A:BQ71678 2.3 23.2 1.0
C A:BQ71678 2.4 21.5 1.0
O1 A:BQ71678 2.7 20.1 1.0
O A:HOH2216 2.8 17.6 1.0
CG A:BQ71678 2.8 20.6 1.0
N A:GLY87 2.9 14.7 1.0
O A:HOH2030 2.9 16.7 1.0
CA A:GLY87 3.3 15.0 1.0
O A:BQ71678 3.4 20.8 1.0
CD1 A:BQ71678 3.4 19.9 1.0
N A:BQ71678 3.6 23.0 1.0
CD2 A:BQ71678 3.6 20.3 1.0
O A:HOH2031 3.7 22.0 1.0
O A:HOH2028 3.7 22.0 1.0
C A:PHE86 4.0 14.5 1.0
NE2 B:GLN319 4.1 15.4 1.0
CA A:PHE86 4.3 14.8 1.0
CE1 A:BQ71678 4.5 20.1 1.0
C A:GLY87 4.5 15.0 1.0
CE2 A:BQ71678 4.6 19.2 1.0
CB A:PHE86 4.7 14.8 1.0
CB2 A:MDO175 4.7 23.1 1.0
O A:GLY87 4.7 14.6 1.0
ND2 A:ASN458 4.9 14.4 1.0
CZ A:BQ71678 5.0 19.4 1.0

Fluorine binding site 2 out of 8 in 4c5s

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Fluorine binding site 2 out of 8 in the Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1678

b:24.6
occ:1.00
 FS A:BQ71678 0.0 24.6 1.0
CA A:BQ71678 1.3 22.9 1.0
FR A:BQ71678 2.1 24.6 1.0
C A:BQ71678 2.3 21.5 1.0
CB A:BQ71678 2.4 23.2 1.0
O A:BQ71678 2.6 20.8 1.0
CD2 A:BQ71678 2.8 20.3 1.0
CG A:BQ71678 2.8 20.6 1.0
O A:HOH2028 3.2 22.0 1.0
N A:BQ71678 3.2 23.0 1.0
CD1 A:LEU227 3.3 14.7 1.0
O1 A:BQ71678 3.4 20.1 1.0
ND2 A:ASN231 3.8 14.6 1.0
O A:HOH2030 3.8 16.7 1.0
CE2 A:BQ71678 4.0 19.2 1.0
CD1 A:BQ71678 4.0 19.9 1.0
OD1 A:ASN231 4.1 15.8 1.0
CD2 A:LEU227 4.1 14.9 1.0
CG A:ASN231 4.2 15.7 1.0
CG A:LEU227 4.3 15.0 1.0
CB2 A:MDO175 4.4 23.1 1.0
CD1 A:PHE86 4.4 15.4 1.0
N A:GLY87 4.4 14.7 1.0
O A:HOH2216 4.7 17.6 1.0
CB A:PHE86 4.8 14.8 1.0
CA A:PHE86 4.9 14.8 1.0
CZ A:BQ71678 4.9 19.4 1.0
CE1 A:BQ71678 5.0 20.1 1.0

Fluorine binding site 3 out of 8 in 4c5s

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Fluorine binding site 3 out of 8 in the Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1678

b:23.6
occ:1.00
 FR B:BQ71678 0.0 23.6 1.0
CA B:BQ71678 1.3 22.0 1.0
FS B:BQ71678 2.1 22.8 1.0
CB B:BQ71678 2.2 21.9 1.0
C B:BQ71678 2.3 21.7 1.0
O1 B:BQ71678 2.7 20.9 1.0
O A:HOH2130 2.8 17.9 1.0
CG B:BQ71678 2.8 20.6 1.0
N B:GLY87 2.9 16.6 1.0
O B:HOH2035 3.0 14.2 1.0
CA B:GLY87 3.3 16.2 1.0
O B:BQ71678 3.3 21.1 1.0
CD1 B:BQ71678 3.5 19.7 1.0
N B:BQ71678 3.6 22.0 1.0
CD2 B:BQ71678 3.6 19.7 1.0
O A:HOH2123 3.7 21.4 1.0
O A:HOH2124 3.8 20.2 1.0
C B:PHE86 4.1 16.1 1.0
NE2 A:GLN319 4.2 15.1 1.0
CA B:PHE86 4.4 16.8 1.0
CE1 B:BQ71678 4.6 19.1 1.0
C B:GLY87 4.6 15.9 1.0
CE2 B:BQ71678 4.6 19.2 1.0
CB B:PHE86 4.7 16.4 1.0
CB2 B:MDO175 4.7 23.0 1.0
O B:GLY87 4.8 15.4 1.0
ND2 B:ASN458 4.9 14.0 1.0

Fluorine binding site 4 out of 8 in 4c5s

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Fluorine binding site 4 out of 8 in the Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1678

b:22.8
occ:1.00
 FS B:BQ71678 0.0 22.8 1.0
CA B:BQ71678 1.3 22.0 1.0
FR B:BQ71678 2.1 23.6 1.0
C B:BQ71678 2.3 21.7 1.0
CB B:BQ71678 2.4 21.9 1.0
O B:BQ71678 2.6 21.1 1.0
CD2 B:BQ71678 2.8 19.7 1.0
CG B:BQ71678 2.8 20.6 1.0
N B:BQ71678 3.1 22.0 1.0
O A:HOH2123 3.3 21.4 1.0
O1 B:BQ71678 3.5 20.9 1.0
CD1 B:LEU227 3.5 12.7 1.0
ND2 B:ASN231 3.5 14.8 1.0
O B:HOH2035 4.0 14.2 1.0
CE2 B:BQ71678 4.0 19.2 1.0
OD1 B:ASN231 4.0 16.1 1.0
CD1 B:BQ71678 4.1 19.7 1.0
CG B:ASN231 4.1 15.2 1.0
CD2 B:LEU227 4.1 12.7 1.0
CG B:LEU227 4.3 13.3 1.0
CB2 B:MDO175 4.4 23.0 1.0
N B:GLY87 4.5 16.6 1.0
CD1 B:PHE86 4.6 16.5 1.0
O A:HOH2130 4.8 17.9 1.0
CB B:PHE86 4.9 16.4 1.0
CZ B:BQ71678 5.0 19.5 1.0
CE1 B:BQ71678 5.0 19.1 1.0

Fluorine binding site 5 out of 8 in 4c5s

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Fluorine binding site 5 out of 8 in the Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1678

b:25.3
occ:1.00
 FR C:BQ71678 0.0 25.3 1.0
CA C:BQ71678 1.3 22.9 1.0
FS C:BQ71678 2.1 25.2 1.0
CB C:BQ71678 2.3 22.4 1.0
C C:BQ71678 2.3 23.1 1.0
O1 C:BQ71678 2.7 22.3 1.0
O C:HOH2170 2.8 21.2 1.0
CG C:BQ71678 2.8 20.0 1.0
N C:GLY87 2.9 17.0 1.0
O C:HOH2030 3.0 15.8 1.0
CA C:GLY87 3.3 17.1 1.0
O C:BQ71678 3.3 22.3 1.0
CD1 C:BQ71678 3.5 19.4 1.0
N C:BQ71678 3.6 21.5 1.0
CD2 C:BQ71678 3.6 19.3 1.0
O C:HOH2028 3.7 20.3 1.0
O C:HOH2031 3.7 22.1 1.0
C C:PHE86 4.0 17.2 1.0
NE2 D:GLN319 4.0 14.2 1.0
CA C:PHE86 4.3 17.4 1.0
C C:GLY87 4.5 17.6 1.0
CE1 C:BQ71678 4.6 18.7 1.0
CE2 C:BQ71678 4.6 19.0 1.0
O C:GLY87 4.7 16.8 1.0
CB2 C:MDO175 4.7 21.5 1.0
CB C:PHE86 4.8 17.8 1.0
ND2 C:ASN458 4.9 14.6 1.0

Fluorine binding site 6 out of 8 in 4c5s

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Fluorine binding site 6 out of 8 in the Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1678

b:25.2
occ:1.00
 FS C:BQ71678 0.0 25.2 1.0
CA C:BQ71678 1.3 22.9 1.0
FR C:BQ71678 2.1 25.3 1.0
C C:BQ71678 2.3 23.1 1.0
CB C:BQ71678 2.4 22.4 1.0
O C:BQ71678 2.5 22.3 1.0
CD2 C:BQ71678 2.8 19.3 1.0
CG C:BQ71678 2.8 20.0 1.0
N C:BQ71678 3.2 21.5 1.0
O C:HOH2028 3.3 20.3 1.0
CD1 C:LEU227 3.4 14.4 1.0
O1 C:BQ71678 3.4 22.3 1.0
ND2 C:ASN231 3.7 15.6 1.0
O C:HOH2030 3.8 15.8 1.0
CE2 C:BQ71678 4.0 19.0 1.0
CD1 C:BQ71678 4.1 19.4 1.0
OD1 C:ASN231 4.1 17.0 1.0
CD2 C:LEU227 4.2 14.1 1.0
CG C:ASN231 4.2 16.1 1.0
CG C:LEU227 4.3 14.5 1.0
N C:GLY87 4.4 17.0 1.0
CB2 C:MDO175 4.4 21.5 1.0
CD1 C:PHE86 4.5 17.9 1.0
O C:HOH2170 4.7 21.2 1.0
CB C:PHE86 4.8 17.8 1.0
CA C:PHE86 4.9 17.4 1.0
CZ C:BQ71678 5.0 18.6 1.0
CE1 C:BQ71678 5.0 18.7 1.0

Fluorine binding site 7 out of 8 in 4c5s

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Fluorine binding site 7 out of 8 in the Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1678

b:21.2
occ:1.00
 FR D:BQ71678 0.0 21.2 1.0
CA D:BQ71678 1.3 20.2 1.0
FS D:BQ71678 2.2 22.1 1.0
CB D:BQ71678 2.2 19.9 1.0
C D:BQ71678 2.3 18.7 1.0
O1 D:BQ71678 2.7 17.8 1.0
CG D:BQ71678 2.8 18.2 1.0
O C:HOH2118 2.9 16.4 1.0
N D:GLY87 2.9 14.7 1.0
O C:HOH2113 3.0 17.6 1.0
O D:BQ71678 3.3 18.1 1.0
CA D:GLY87 3.3 14.6 1.0
CD1 D:BQ71678 3.4 18.3 1.0
CD2 D:BQ71678 3.5 18.1 1.0
N D:BQ71678 3.5 20.7 1.0
O C:HOH2112 3.7 17.6 1.0
O C:HOH2114 3.8 17.7 1.0
C D:PHE86 4.0 14.6 1.0
NE2 C:GLN319 4.2 15.4 1.0
CA D:PHE86 4.3 14.3 1.0
CE1 D:BQ71678 4.5 18.5 1.0
CE2 D:BQ71678 4.6 17.3 1.0
C D:GLY87 4.6 14.2 1.0
CB D:PHE86 4.7 13.7 1.0
CB2 D:MDO175 4.7 21.7 1.0
O D:GLY87 4.9 13.4 1.0
CZ D:BQ71678 5.0 17.8 1.0

Fluorine binding site 8 out of 8 in 4c5s

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Fluorine binding site 8 out of 8 in the Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1678

b:22.1
occ:1.00
 FS D:BQ71678 0.0 22.1 1.0
CA D:BQ71678 1.3 20.2 1.0
FR D:BQ71678 2.2 21.2 1.0
C D:BQ71678 2.4 18.7 1.0
CB D:BQ71678 2.4 19.9 1.0
O D:BQ71678 2.6 18.1 1.0
CD2 D:BQ71678 2.7 18.1 1.0
CG D:BQ71678 2.8 18.2 1.0
N D:BQ71678 3.1 20.7 1.0
CD1 D:LEU227 3.4 13.3 1.0
O C:HOH2112 3.4 17.6 1.0
O1 D:BQ71678 3.5 17.8 1.0
ND2 D:ASN231 3.6 14.3 1.0
OD1 D:ASN231 3.9 15.3 1.0
CE2 D:BQ71678 3.9 17.3 1.0
CG D:ASN231 4.0 13.9 1.0
CD1 D:BQ71678 4.1 18.3 1.0
O C:HOH2113 4.1 17.6 1.0
CD2 D:LEU227 4.1 13.7 1.0
CG D:LEU227 4.3 13.4 1.0
CB2 D:MDO175 4.3 21.7 1.0
N D:GLY87 4.5 14.7 1.0
CD1 D:PHE86 4.5 14.4 1.0
O C:HOH2118 4.8 16.4 1.0
CB D:PHE86 4.9 13.7 1.0
CZ D:BQ71678 4.9 17.8 1.0
CE1 D:BQ71678 5.0 18.5 1.0

Reference:

G.G.Wybenga, W.Szymanski, B.Wu, B.L.Feringa, D.B.Janssen, B.W.Dijkstra. Structural Investigations Into the Stereochemistry and Activity of A Phenylalanine-2,3-Aminomutase From Taxus Chinensis. Biochemistry V. 53 3187 2014.
ISSN: ISSN 0006-2960
PubMed: 24786474
DOI: 10.1021/BI500187A
Page generated: Mon Jul 14 20:53:29 2025

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