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Fluorine in PDB 4c5r: 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: 4c5r 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) 49.09 / 2.14
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 99.395, 145.477, 99.564, 90.00, 99.54, 90.00
R / Rfree (%) 17.204 / 20.989

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 4c5r). 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: 4c5r:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 4c5r

Go back to Fluorine Binding Sites List in 4c5r
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:36.5
occ:1.00
 FR A:BQ71678 0.0 36.5 1.0
CA A:BQ71678 1.3 33.9 1.0
FS A:BQ71678 2.1 37.5 1.0
C A:BQ71678 2.3 34.0 1.0
CB A:BQ71678 2.4 30.5 1.0
O A:BQ71678 2.5 31.4 1.0
N A:BQ71678 3.0 27.5 1.0
NH2 B:ARG325 3.1 17.6 1.0
CE1 B:TYR322 3.2 19.3 1.0
OH B:TYR322 3.2 21.4 1.0
NH1 B:ARG325 3.4 18.7 1.0
CZ A:PHE371 3.4 19.6 1.0
O1 A:BQ71678 3.4 35.0 1.0
CZ B:TYR322 3.6 19.9 1.0
CE2 A:PHE371 3.7 19.0 1.0
CZ B:ARG325 3.7 18.4 1.0
CG A:BQ71678 3.7 28.5 1.0
CB2 A:MDO175 4.1 22.3 1.0
ND2 A:ASN458 4.2 18.0 1.0
NE2 B:GLN319 4.2 17.5 1.0
CE1 A:PHE371 4.2 19.6 1.0
O A:HOH2014 4.3 15.9 1.0
CD1 B:TYR322 4.3 18.0 1.0
OH A:TYR80 4.4 24.4 1.0
CD1 A:BQ71678 4.5 27.9 1.0
CD2 A:PHE371 4.7 19.3 1.0
CD2 A:BQ71678 4.7 27.8 1.0
CZ A:TYR80 4.8 22.9 1.0
CA A:GLY87 4.9 20.7 1.0
CE2 B:TYR322 4.9 19.1 1.0

Fluorine binding site 2 out of 8 in 4c5r

Go back to Fluorine Binding Sites List in 4c5r
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:37.5
occ:1.00
 FS A:BQ71678 0.0 37.5 1.0
CA A:BQ71678 1.3 33.9 1.0
FR A:BQ71678 2.1 36.5 1.0
C A:BQ71678 2.3 34.0 1.0
CB A:BQ71678 2.4 30.5 1.0
OH A:TYR80 2.5 24.4 1.0
CG A:BQ71678 2.9 28.5 1.0
O A:BQ71678 3.0 31.4 1.0
O1 A:BQ71678 3.1 35.0 1.0
CA A:GLY87 3.2 20.7 1.0
N A:GLY87 3.2 20.9 1.0
CZ A:TYR80 3.2 22.9 1.0
O A:HOH2014 3.3 15.9 1.0
CD1 A:BQ71678 3.4 27.9 1.0
N A:BQ71678 3.7 27.5 1.0
CD2 A:BQ71678 3.7 27.8 1.0
NE2 B:GLN319 3.9 17.5 1.0
CE1 A:TYR80 3.9 22.0 1.0
CE2 A:TYR80 3.9 22.5 1.0
ND2 A:ASN458 4.0 18.0 1.0
NH2 B:ARG325 4.1 17.6 1.0
C A:GLY87 4.3 20.7 1.0
O A:GLY87 4.5 21.1 1.0
C A:PHE86 4.5 21.4 1.0
CE1 A:BQ71678 4.5 27.5 1.0
OH B:TYR322 4.7 21.4 1.0
CB2 A:MDO175 4.7 22.3 1.0
CE2 A:BQ71678 4.7 27.1 1.0
NH1 B:ARG325 4.8 18.7 1.0
CE1 B:TYR322 4.8 19.3 1.0
CZ B:ARG325 4.9 18.4 1.0

Fluorine binding site 3 out of 8 in 4c5r

Go back to Fluorine Binding Sites List in 4c5r
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:40.0
occ:1.00
 FR B:BQ71678 0.0 40.0 1.0
CA B:BQ71678 1.3 35.7 1.0
FS B:BQ71678 2.1 36.9 1.0
C B:BQ71678 2.3 36.2 1.0
CB B:BQ71678 2.3 33.0 1.0
O1 B:BQ71678 2.6 34.0 1.0
N B:BQ71678 3.0 31.4 1.0
CE1 A:TYR322 3.0 20.1 1.0
OH A:TYR322 3.1 22.7 1.0
NH2 A:ARG325 3.2 19.4 1.0
O B:BQ71678 3.5 37.8 1.0
CZ A:TYR322 3.5 20.7 1.0
NH1 A:ARG325 3.5 19.9 1.0
CZ B:PHE371 3.5 21.1 1.0
CG B:BQ71678 3.7 30.5 1.0
CZ A:ARG325 3.8 19.6 1.0
CE2 B:PHE371 3.8 20.8 1.0
ND2 B:ASN458 3.9 19.4 1.0
CB2 B:MDO175 4.1 25.3 1.0
NE2 A:GLN319 4.2 22.8 1.0
CD1 A:TYR322 4.2 19.9 1.0
O A:HOH2087 4.3 26.4 1.0
CE1 B:PHE371 4.3 21.1 1.0
OH B:TYR80 4.4 25.2 1.0
CD1 B:BQ71678 4.4 28.8 1.0
CD2 B:BQ71678 4.7 29.6 1.0
CA B:GLY87 4.7 26.8 1.0
CD2 B:PHE371 4.8 20.6 1.0
CE2 A:TYR322 4.8 20.7 1.0
CG B:ASN458 4.9 19.5 1.0
CZ B:TYR80 4.9 25.6 1.0

Fluorine binding site 4 out of 8 in 4c5r

Go back to Fluorine Binding Sites List in 4c5r
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:36.9
occ:1.00
 FS B:BQ71678 0.0 36.9 1.0
CA B:BQ71678 1.3 35.7 1.0
FR B:BQ71678 2.1 40.0 1.0
C B:BQ71678 2.4 36.2 1.0
CB B:BQ71678 2.4 33.0 1.0
OH B:TYR80 2.6 25.2 1.0
CG B:BQ71678 2.9 30.5 1.0
CA B:GLY87 3.0 26.8 1.0
O B:BQ71678 3.0 37.8 1.0
N B:GLY87 3.1 26.7 1.0
O1 B:BQ71678 3.1 34.0 1.0
CZ B:TYR80 3.4 25.6 1.0
O A:HOH2087 3.4 26.4 1.0
CD1 B:BQ71678 3.4 28.8 1.0
N B:BQ71678 3.7 31.4 1.0
CD2 B:BQ71678 3.7 29.6 1.0
ND2 B:ASN458 3.7 19.4 1.0
CE1 B:TYR80 4.0 25.9 1.0
NE2 A:GLN319 4.0 22.8 1.0
CE2 B:TYR80 4.1 25.3 1.0
C B:GLY87 4.1 27.1 1.0
NH2 A:ARG325 4.2 19.4 1.0
O B:GLY87 4.4 26.2 1.0
C B:PHE86 4.4 25.8 1.0
CE1 B:BQ71678 4.5 27.9 1.0
OH A:TYR322 4.6 22.7 1.0
CE2 B:BQ71678 4.7 27.5 1.0
CB2 B:MDO175 4.7 25.3 1.0
OE1 B:GLU455 4.8 20.2 1.0
CE1 A:TYR322 4.8 20.1 1.0
NH1 A:ARG325 4.9 19.9 1.0
CG B:ASN458 4.9 19.5 1.0

Fluorine binding site 5 out of 8 in 4c5r

Go back to Fluorine Binding Sites List in 4c5r
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:31.8
occ:1.00
 FR C:BQ71678 0.0 31.8 1.0
CA C:BQ71678 1.3 29.1 1.0
FS C:BQ71678 2.1 30.7 1.0
C C:BQ71678 2.3 29.2 1.0
CB C:BQ71678 2.4 27.2 1.0
O1 C:BQ71678 2.6 28.5 1.0
NH2 D:ARG325 3.0 14.4 1.0
N C:BQ71678 3.0 24.8 1.0
CE1 D:TYR322 3.1 16.9 1.0
NH1 D:ARG325 3.3 15.0 1.0
OH D:TYR322 3.3 17.2 1.0
CZ C:PHE371 3.4 17.3 1.0
O C:BQ71678 3.5 30.1 1.0
CZ D:TYR322 3.6 17.3 1.0
CZ D:ARG325 3.6 15.1 1.0
CG C:BQ71678 3.7 25.5 1.0
CE2 C:PHE371 3.7 17.6 1.0
ND2 C:ASN458 4.0 17.6 1.0
CB2 C:MDO175 4.1 19.8 1.0
NE2 D:GLN319 4.2 19.0 1.0
CE1 C:PHE371 4.2 17.1 1.0
CD1 D:TYR322 4.2 16.9 1.0
O C:HOH2017 4.3 24.3 1.0
OH C:TYR80 4.4 22.6 1.0
CD1 C:BQ71678 4.4 24.8 1.0
CD2 C:BQ71678 4.7 25.2 1.0
CD2 C:PHE371 4.8 17.2 1.0
CZ C:TYR80 4.9 21.5 1.0
CA C:GLY87 4.9 22.5 1.0
NE D:ARG325 4.9 15.0 1.0
CE2 D:TYR322 5.0 17.1 1.0

Fluorine binding site 6 out of 8 in 4c5r

Go back to Fluorine Binding Sites List in 4c5r
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:30.7
occ:1.00
 FS C:BQ71678 0.0 30.7 1.0
CA C:BQ71678 1.3 29.1 1.0
FR C:BQ71678 2.1 31.8 1.0
C C:BQ71678 2.4 29.2 1.0
CB C:BQ71678 2.4 27.2 1.0
OH C:TYR80 2.6 22.6 1.0
CG C:BQ71678 2.8 25.5 1.0
O C:BQ71678 3.0 30.1 1.0
O1 C:BQ71678 3.1 28.5 1.0
CA C:GLY87 3.1 22.5 1.0
N C:GLY87 3.3 23.0 1.0
O C:HOH2017 3.3 24.3 1.0
CD1 C:BQ71678 3.4 24.8 1.0
CZ C:TYR80 3.4 21.5 1.0
CD2 C:BQ71678 3.7 25.2 1.0
N C:BQ71678 3.7 24.8 1.0
ND2 C:ASN458 3.8 17.6 1.0
NE2 D:GLN319 3.9 19.0 1.0
CE1 C:TYR80 4.0 21.6 1.0
NH2 D:ARG325 4.1 14.4 1.0
CE2 C:TYR80 4.2 20.9 1.0
C C:GLY87 4.2 23.1 1.0
O C:GLY87 4.4 22.0 1.0
CE1 C:BQ71678 4.4 24.2 1.0
C C:PHE86 4.6 23.7 1.0
CE2 C:BQ71678 4.7 24.6 1.0
CB2 C:MDO175 4.7 19.8 1.0
NH1 D:ARG325 4.7 15.0 1.0
OH D:TYR322 4.8 17.2 1.0
CE1 D:TYR322 4.8 16.9 1.0
CZ D:ARG325 4.8 15.1 1.0
OE1 C:GLU455 5.0 15.2 1.0

Fluorine binding site 7 out of 8 in 4c5r

Go back to Fluorine Binding Sites List in 4c5r
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:34.5
occ:1.00
 FR D:BQ71678 0.0 34.5 1.0
CA D:BQ71678 1.3 32.1 1.0
FS D:BQ71678 2.1 33.7 1.0
C D:BQ71678 2.3 32.1 1.0
CB D:BQ71678 2.3 29.5 1.0
O1 D:BQ71678 2.5 30.7 1.0
N D:BQ71678 2.9 27.4 1.0
CE1 C:TYR322 3.1 20.2 1.0
NH2 C:ARG325 3.1 15.8 1.0
NH1 C:ARG325 3.3 16.3 1.0
OH C:TYR322 3.3 22.0 1.0
CZ D:PHE371 3.3 18.7 1.0
O D:BQ71678 3.4 34.4 1.0
CZ C:TYR322 3.6 20.4 1.0
CE2 D:PHE371 3.6 18.4 1.0
CZ C:ARG325 3.6 16.4 1.0
CG D:BQ71678 3.8 29.1 1.0
CB2 D:MDO175 4.1 21.5 1.0
ND2 D:ASN458 4.1 16.4 1.0
NE2 C:GLN319 4.2 21.6 1.0
CE1 D:PHE371 4.2 19.1 1.0
CD1 C:TYR322 4.2 20.4 1.0
O C:HOH2084 4.3 18.2 1.0
OH D:TYR80 4.5 21.5 1.0
CD1 D:BQ71678 4.6 27.7 1.0
CD2 D:PHE371 4.6 18.7 1.0
CD2 D:BQ71678 4.7 28.1 1.0
CA D:GLY87 4.9 21.0 1.0
CZ D:TYR80 4.9 20.9 1.0
CE2 C:TYR322 4.9 20.3 1.0
NE C:ARG325 5.0 16.2 1.0

Fluorine binding site 8 out of 8 in 4c5r

Go back to Fluorine Binding Sites List in 4c5r
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:33.7
occ:1.00
 FS D:BQ71678 0.0 33.7 1.0
CA D:BQ71678 1.3 32.1 1.0
FR D:BQ71678 2.1 34.5 1.0
C D:BQ71678 2.4 32.1 1.0
CB D:BQ71678 2.4 29.5 1.0
OH D:TYR80 2.6 21.5 1.0
CG D:BQ71678 3.0 29.1 1.0
O1 D:BQ71678 3.1 30.7 1.0
O C:HOH2084 3.1 18.2 1.0
O D:BQ71678 3.1 34.4 1.0
CA D:GLY87 3.1 21.0 1.0
N D:GLY87 3.2 20.9 1.0
CZ D:TYR80 3.3 20.9 1.0
CD1 D:BQ71678 3.6 27.7 1.0
N D:BQ71678 3.7 27.4 1.0
ND2 D:ASN458 3.8 16.4 1.0
NE2 C:GLN319 3.8 21.6 1.0
CD2 D:BQ71678 3.9 28.1 1.0
NH2 C:ARG325 3.9 15.8 1.0
CE1 D:TYR80 4.0 21.2 1.0
CE2 D:TYR80 4.0 21.2 1.0
C D:GLY87 4.2 20.7 1.0
O D:GLY87 4.4 21.5 1.0
C D:PHE86 4.5 21.2 1.0
NH1 C:ARG325 4.6 16.3 1.0
CE1 D:BQ71678 4.7 28.6 1.0
CZ C:ARG325 4.7 16.4 1.0
CE1 C:TYR322 4.7 20.2 1.0
OH C:TYR322 4.8 22.0 1.0
CB2 D:MDO175 4.8 21.5 1.0
O C:HOH2083 4.9 25.9 1.0
CE2 D:BQ71678 4.9 27.8 1.0
CG D:ASN458 5.0 16.6 1.0
OE1 D:GLU455 5.0 16.6 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: Thu Aug 1 00:32:45 2024

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