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Fluorine in PDB 5olw: 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation

Enzymatic activity of 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation

All present enzymatic activity of 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation:
5.4.2.6;

Protein crystallography data

The structure of 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation, PDB code: 5olw was solved by M.W.Bowler, J.Von Velsen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.87 / 2.28
Space group P 21 2 21
Cell size a, b, c (Å), α, β, γ (°) 61.005, 73.971, 120.440, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 26.2

Other elements in 5olw:

The structure of 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation also contains other interesting chemical elements:

Calcium (Ca) 5 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation (pdb code 5olw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation, PDB code: 5olw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5olw

Go back to Fluorine Binding Sites List in 5olw
Fluorine binding site 1 out of 6 in the 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F24

b:30.5
occ:0.90
 F A:FTR24 0.0 30.5 0.9
CZ3 A:FTR24 1.3 31.9 0.9
NE1 A:FTR24 2.0 33.6 0.1
CH2 A:FTR24 2.3 30.3 0.9
CE3 A:FTR24 2.4 33.3 0.9
CD1 A:FTR24 2.7 33.3 0.1
CD2 A:LEU27 2.9 48.6 1.0
CE2 A:FTR24 3.2 32.9 0.1
CB A:LEU53 3.3 31.8 1.0
CD1 A:LEU53 3.4 28.0 1.0
CZ2 A:FTR24 3.6 35.5 0.9
CD2 A:FTR24 3.6 34.6 0.9
CA A:LEU53 3.7 29.4 1.0
CG A:LEU53 3.9 41.2 1.0
CZ2 A:FTR24 4.0 35.7 0.1
CG A:FTR24 4.0 33.9 0.1
CB A:LYS76 4.0 38.7 1.0
CE2 A:FTR24 4.1 33.1 0.9
N A:LEU53 4.1 31.5 1.0
CD2 A:FTR24 4.2 34.9 0.1
CG A:LYS76 4.2 40.9 1.0
CD1 A:ILE56 4.3 36.4 1.0
CG A:LEU27 4.4 42.8 1.0
CD2 A:LEU53 4.5 28.6 1.0
O A:ARG49 4.6 31.5 1.0
O A:LEU72 4.7 41.9 1.0
CB A:LEU27 4.8 38.5 1.0
CD A:LYS76 4.8 37.8 1.0
C A:SER52 4.8 36.2 1.0
CG A:FTR24 4.9 33.8 0.9
CA A:ALA73 4.9 40.5 1.0

Fluorine binding site 2 out of 6 in 5olw

Go back to Fluorine Binding Sites List in 5olw
Fluorine binding site 2 out of 6 in the 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F24

b:20.6
occ:0.10
 F A:FTR24 0.0 20.6 0.1
CZ3 A:FTR24 1.4 36.1 0.1
NE1 A:FTR24 2.3 34.8 0.9
CE3 A:FTR24 2.4 35.5 0.1
CH2 A:FTR24 2.4 40.2 0.1
CD1 A:FTR24 3.1 33.4 0.9
O A:HOH441 3.1 28.2 1.0
O A:HOH492 3.2 33.6 1.0
CE2 A:FTR24 3.4 33.1 0.9
CB A:HIS20 3.7 23.4 1.0
O A:LEU44 3.7 37.1 1.0
CZ2 A:FTR24 3.7 35.7 0.1
CD2 A:FTR24 3.7 34.9 0.1
ND1 A:HIS20 3.8 43.1 1.0
CG A:HIS20 3.8 31.2 1.0
NZ A:LYS76 4.0 31.2 1.0
CZ2 A:FTR24 4.1 35.5 0.9
CB A:LEU44 4.1 28.7 1.0
CE2 A:FTR24 4.2 32.9 0.1
C A:LEU44 4.2 33.3 1.0
CG A:FTR24 4.3 33.8 0.9
OG A:SER52 4.4 34.2 1.0
CD2 A:FTR24 4.5 34.6 0.9
CE1 A:HIS20 4.6 34.0 1.0
CE A:LYS76 4.6 36.8 1.0
CD2 A:HIS20 4.7 30.1 1.0
CA A:HIS20 4.7 29.5 1.0
CA A:LEU44 4.8 35.0 1.0
N A:LYS45 4.9 33.8 1.0
O A:VAL47 4.9 43.7 1.0
O A:HIS20 4.9 30.9 1.0
C A:HIS20 4.9 32.9 1.0
CG A:FTR24 4.9 33.9 0.1
CB A:SER52 5.0 27.4 1.0
CA A:LYS45 5.0 36.5 1.0

Fluorine binding site 3 out of 6 in 5olw

Go back to Fluorine Binding Sites List in 5olw
Fluorine binding site 3 out of 6 in the 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F216

b:56.5
occ:1.00
 F A:FTR216 0.0 56.5 1.0
CZ3 A:FTR216 1.4 52.0 1.0
CH2 A:FTR216 2.4 52.1 1.0
CE3 A:FTR216 2.4 46.9 1.0
O A:SER165 3.1 46.5 1.0
C A:SER165 3.5 52.4 1.0
CB A:LEU184 3.5 33.1 1.0
CZ2 A:FTR216 3.6 48.4 1.0
CD2 A:FTR216 3.7 50.0 1.0
CG1 A:ILE166 3.7 36.2 1.0
N A:SER165 3.8 40.9 1.0
N A:ILE166 4.1 46.2 1.0
CD2 A:LEU184 4.1 42.0 1.0
CE2 A:FTR216 4.1 48.9 1.0
C A:GLU164 4.1 43.0 0.5
O A:SER163 4.2 49.1 1.0
C A:GLU164 4.2 43.2 0.6
NZ A:LYS219 4.2 77.7 1.0
CA A:SER165 4.2 48.9 1.0
CB A:PHE2 4.2 39.1 1.0
N A:LEU184 4.3 36.1 1.0
CE A:LYS219 4.4 74.7 1.0
CG A:LEU184 4.5 47.4 1.0
CA A:ILE166 4.5 32.3 1.0
CA A:LEU184 4.5 47.3 1.0
O A:GLU164 4.5 40.1 0.6
O A:GLU164 4.6 40.3 0.5
CD1 A:ILE166 4.6 42.2 1.0
CA A:GLU164 4.7 44.9 0.5
C A:SER163 4.7 46.2 1.0
CB A:ILE166 4.8 37.9 1.0
CA A:GLU164 4.8 44.8 0.6
CG A:FTR216 4.9 49.1 1.0

Fluorine binding site 4 out of 6 in 5olw

Go back to Fluorine Binding Sites List in 5olw
Fluorine binding site 4 out of 6 in the 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F24

b:33.3
occ:0.90
 F B:FTR24 0.0 33.3 0.9
CZ3 B:FTR24 1.3 31.4 0.9
CE3 B:FTR24 2.3 31.5 0.9
CH2 B:FTR24 2.4 31.0 0.9
CD2 B:LEU27 2.5 63.2 1.0
NE1 B:FTR24 2.8 33.4 0.1
CD1 B:FTR24 3.1 37.3 0.1
CB B:LEU53 3.4 40.4 1.0
CD1 B:LEU53 3.5 40.5 1.0
CD2 B:FTR24 3.6 36.6 0.9
CZ2 B:FTR24 3.6 33.9 0.9
CA B:LEU53 3.7 46.7 1.0
CB B:LYS76 3.9 40.9 1.0
CG B:LEU27 3.9 57.3 1.0
CG B:LEU53 4.0 41.2 1.0
CG B:LYS76 4.1 29.6 1.0
CE2 B:FTR24 4.1 33.0 0.9
N B:LEU53 4.1 49.3 1.0
CE2 B:FTR24 4.1 33.9 0.1
CD1 B:ILE56 4.3 45.0 1.0
CG B:FTR24 4.4 38.9 0.1
CD1 B:LEU27 4.4 57.4 1.0
O B:ARG49 4.7 54.9 1.0
CD2 B:LEU53 4.7 40.3 1.0
O B:LEU72 4.8 38.4 1.0
CD B:LYS76 4.8 31.4 1.0
CG B:FTR24 4.8 40.5 0.9
CB B:LEU27 4.9 62.4 1.0
C B:SER52 4.9 54.3 1.0
CD2 B:FTR24 4.9 36.7 0.1
CZ2 B:FTR24 5.0 37.1 0.1

Fluorine binding site 5 out of 6 in 5olw

Go back to Fluorine Binding Sites List in 5olw
Fluorine binding site 5 out of 6 in the 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F24

b:28.2
occ:0.10
 F B:FTR24 0.0 28.2 0.1
CZ3 B:FTR24 1.4 37.0 0.1
CH2 B:FTR24 2.3 41.5 0.1
CE3 B:FTR24 2.4 38.1 0.1
O B:HOH410 2.6 49.4 1.0
O B:HOH447 2.8 43.4 1.0
NE1 B:FTR24 2.9 36.0 0.9
O B:LEU44 3.3 56.4 1.0
CD1 B:FTR24 3.5 36.6 0.9
CB B:HIS20 3.5 35.5 1.0
CZ2 B:FTR24 3.6 37.1 0.1
CD2 B:FTR24 3.7 36.7 0.1
C B:LEU44 3.7 51.8 1.0
CG B:HIS20 3.8 37.4 1.0
CB B:LEU44 4.0 44.3 1.0
ND1 B:HIS20 4.0 27.7 1.0
CE2 B:FTR24 4.1 33.9 0.1
CE2 B:FTR24 4.2 33.0 0.9
N B:LYS45 4.2 50.3 1.0
CA B:LYS45 4.2 53.1 1.0
O B:HOH434 4.4 28.3 1.0
CA B:LEU44 4.5 51.3 1.0
CD2 B:HIS20 4.6 26.9 1.0
O B:HOH478 4.7 25.3 1.0
CA B:HIS20 4.7 44.3 1.0
N B:GLY46 4.8 63.3 1.0
CE1 B:HIS20 4.8 39.3 1.0
ND2 B:ASN41 4.8 32.9 1.0
NZ B:LYS76 4.8 35.8 1.0
CG B:FTR24 4.8 40.5 0.9
C B:HIS20 4.9 38.3 1.0
CZ2 B:FTR24 4.9 33.9 0.9
OG B:SER52 4.9 47.6 1.0
C B:LYS45 4.9 64.4 1.0
CG B:FTR24 5.0 38.9 0.1

Fluorine binding site 6 out of 6 in 5olw

Go back to Fluorine Binding Sites List in 5olw
Fluorine binding site 6 out of 6 in the 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of 5-Fluorotryptophan Labeled Beta-Phosphoglucomutase in An Open Conformation within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F216

b:67.2
occ:1.00
 F B:FTR216 0.0 67.2 1.0
CZ3 B:FTR216 1.3 62.2 1.0
CE3 B:FTR216 2.3 52.8 1.0
CH2 B:FTR216 2.3 60.7 1.0
O B:SER165 2.8 42.7 1.0
O B:HOH457 2.9 57.2 1.0
CB B:LEU184 3.4 43.1 1.0
C B:SER165 3.5 42.6 1.0
CD2 B:FTR216 3.5 49.8 1.0
CZ2 B:FTR216 3.6 58.1 1.0
N B:SER165 3.8 48.1 1.0
O B:SER163 3.9 64.2 1.0
CE2 B:FTR216 4.1 50.9 1.0
CG1 B:ILE166 4.1 43.7 1.0
C B:GLU164 4.1 49.6 1.0
N B:ILE166 4.2 44.2 1.0
CA B:SER165 4.2 46.8 1.0
N B:LEU184 4.2 48.2 1.0
CD2 B:LEU184 4.3 46.8 1.0
CB B:PHE2 4.3 46.9 1.0
CG B:LEU184 4.5 43.4 1.0
CA B:LEU184 4.5 46.6 1.0
CA B:GLU164 4.5 51.8 0.6
C B:SER163 4.5 56.8 1.0
O B:GLU164 4.5 42.8 1.0
CA B:ILE166 4.6 49.8 1.0
CA B:GLU164 4.6 51.7 0.5
CG B:FTR216 4.9 44.5 1.0
NE2 B:GLN220 4.9 68.3 1.0
N B:GLU164 4.9 51.5 1.0
O B:PRO162 5.0 53.1 1.0
CB B:ILE166 5.0 47.4 1.0

Reference:

A.Ampaw, M.Carroll, J.Von Velsen, D.Bhattasali, A.Cohen, M.W.Bowler, D.L.Jakeman. Observing Enzyme Ternary Transition State Analogue Complexes BY19F uc(Nmr) Spectroscopy. Chem Sci V. 8 8427 2017.
ISSN: ISSN 2041-6520
PubMed: 29619190
DOI: 10.1039/C7SC04204C
Page generated: Thu Aug 1 12:31:16 2024

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