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Fluorine in PDB 6bgn: Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate

Enzymatic activity of Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate

All present enzymatic activity of Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate:
5.3.2.6;

Protein crystallography data

The structure of Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate, PDB code: 6bgn was solved by Y.Zhang, W.Li, T.Stack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.29 / 1.51
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 87.413, 88.011, 112.674, 90.00, 98.26, 90.00
R / Rfree (%) 11.6 / 16.9

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 15;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate (pdb code 6bgn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 15 binding sites of Fluorine where determined in the Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate, PDB code: 6bgn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 15 in 6bgn

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Fluorine binding site 1 out of 15 in the Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:43.3
occ:1.00
 F1 A:6Y5101 0.0 43.3 1.0
C2 A:6Y5101 1.4 34.1 0.9
O B:HOH248 2.3 47.2 1.0
C3 A:6Y5101 2.4 28.4 0.9
C4 A:6Y5101 2.9 35.9 1.0
CD1 B:LEU8 3.1 35.8 0.5
N A:PRO1 3.1 17.7 1.0
O B:HOH247 3.2 30.6 1.0
CE B:MET45 3.4 11.3 1.0
CA A:PRO1 3.5 12.5 1.0
CE2 B:PHE50 3.7 17.0 1.0
C5 A:6Y5101 3.9 33.6 1.0
O B:HIS6 3.9 9.6 1.0
CZ B:PHE50 4.0 15.6 1.0
N B:LEU8 4.1 11.6 1.0
CD A:PRO1 4.1 17.8 1.0
O10 A:6Y5101 4.1 31.3 1.0
CA B:ILE7 4.2 9.6 1.0
CD2 B:PHE50 4.3 15.2 1.0
CG B:LEU8 4.3 16.8 0.5
C A:PRO1 4.4 9.9 1.0
C B:ILE7 4.4 8.6 1.0
CG B:LEU8 4.5 24.8 0.5
CD1 B:LEU8 4.6 15.1 0.5
C B:HIS6 4.6 9.5 1.0
N A:ILE2 4.7 9.8 1.0
CG A:PRO1 4.7 18.6 1.0
CB A:PRO1 4.7 16.9 1.0
N B:ILE7 4.8 9.6 1.0
CE1 B:PHE50 4.8 15.8 1.0
O B:HOH238 4.9 35.1 1.0
CB B:LEU8 4.9 14.1 0.5
CB B:LEU8 5.0 17.5 0.5

Fluorine binding site 2 out of 15 in 6bgn

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Fluorine binding site 2 out of 15 in the Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F101

b:30.7
occ:0.70
 F1 B:6Y5101 0.0 30.7 0.7
C2 B:6Y5101 1.4 25.5 0.7
C3 B:6Y5101 2.4 24.3 0.7
C4 B:6Y5101 2.8 35.2 1.0
O A:HOH239 3.1 28.1 1.0
N B:PRO1 3.2 17.6 1.0
CE A:MET45 3.4 12.9 1.0
CA B:PRO1 3.5 12.4 1.0
C5 B:6Y5101 3.8 58.3 1.0
O A:HIS6 3.8 10.2 1.0
CE2 A:PHE50 3.9 21.9 1.0
O10 B:6Y5101 4.0 38.7 0.7
N A:LEU8 4.1 11.2 1.0
CA A:ILE7 4.1 10.3 1.0
CZ A:PHE50 4.2 21.3 1.0
CD B:PRO1 4.2 18.6 1.0
C B:PRO1 4.3 10.9 1.0
C A:ILE7 4.4 9.0 1.0
CG A:LEU8 4.4 20.1 1.0
CD2 A:PHE50 4.5 17.9 1.0
C A:HIS6 4.5 10.3 1.0
N B:ILE2 4.6 10.5 1.0
CB B:PRO1 4.7 17.6 1.0
N A:ILE7 4.7 10.1 1.0
O A:HOH236 4.7 34.6 1.0
CE1 A:PHE50 4.9 16.2 1.0
CG B:PRO1 4.9 19.7 1.0

Fluorine binding site 3 out of 15 in 6bgn

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Fluorine binding site 3 out of 15 in the Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F101

b:40.5
occ:1.00
 F1 C:6Y5101 0.0 40.5 1.0
C2 C:6Y5101 1.4 25.8 0.8
C3 C:6Y5101 2.4 24.3 0.9
C4 C:6Y5101 2.9 30.4 1.0
O C:HOH250 2.9 31.8 1.0
N C:PRO1 3.2 17.1 1.0
CA C:PRO1 3.6 11.4 1.0
C5 C:6Y5101 3.9 57.9 1.0
O10 C:6Y5101 4.1 35.7 1.0
CD C:PRO1 4.2 16.8 1.0
C C:PRO1 4.4 9.5 1.0
N C:ILE2 4.6 9.0 1.0
CB C:PRO1 4.8 16.1 1.0
O C:HOH258 4.8 49.8 1.0
CG C:PRO1 4.8 18.1 1.0

Fluorine binding site 4 out of 15 in 6bgn

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Fluorine binding site 4 out of 15 in the Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F101

b:58.3
occ:1.00
 F1 D:6Y5101 0.0 58.3 1.0
C2 D:6Y5101 1.4 42.3 1.0
C3 D:6Y5101 2.4 34.1 1.0
O E:HOH229 2.7 29.2 1.0
N D:PRO1 2.9 18.0 1.0
C4 D:6Y5101 3.0 47.2 1.0
CA D:PRO1 3.3 16.7 1.0
CE E:MET45 3.5 14.5 1.0
N E:LEU8 3.9 14.8 1.0
CD D:PRO1 3.9 23.3 1.0
CG E:LEU8 4.0 24.0 1.0
O E:HIS6 4.1 11.9 1.0
C5 D:6Y5101 4.1 34.4 1.0
CE2 E:PHE50 4.2 23.5 1.0
CA E:ILE7 4.2 13.2 1.0
O E:HOH201 4.2 50.5 1.0
C E:ILE7 4.3 10.2 1.0
CB D:PRO1 4.4 21.3 1.0
C D:PRO1 4.4 13.8 1.0
O10 D:6Y5101 4.4 56.2 1.0
CG D:PRO1 4.4 23.9 1.0
CD1 E:LEU8 4.5 33.7 1.0
CD2 E:PHE50 4.6 22.5 1.0
CZ E:PHE50 4.6 26.0 1.0
CB E:LEU8 4.8 21.1 1.0
C E:HIS6 4.8 12.8 1.0
N D:ILE2 4.8 12.0 1.0
CA E:LEU8 4.9 15.3 1.0
N E:ILE7 4.9 11.5 1.0
CD2 E:LEU8 4.9 28.2 1.0

Fluorine binding site 5 out of 15 in 6bgn

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Fluorine binding site 5 out of 15 in the Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F101

b:38.9
occ:0.90
 F1 E:6Y5101 0.0 38.9 0.9
C2 E:6Y5101 1.4 25.7 0.8
C3 E:6Y5101 2.4 21.8 1.0
C4 E:6Y5101 2.9 34.9 1.0
O D:HOH215 3.0 24.4 1.0
N E:PRO1 3.1 18.1 1.0
CE D:MET45 3.3 14.2 1.0
CA E:PRO1 3.6 12.6 1.0
C5 E:6Y5101 3.8 36.4 1.0
CE2 D:PHE50 3.8 18.5 1.0
O D:HIS6 4.0 10.8 1.0
N D:LEU8 4.0 11.9 1.0
O10 E:6Y5101 4.0 31.7 1.0
CZ D:PHE50 4.1 19.7 1.0
CG D:LEU8 4.1 21.7 1.0
CA D:ILE7 4.2 9.6 1.0
CD E:PRO1 4.2 18.1 1.0
CD2 D:PHE50 4.3 18.6 1.0
C D:ILE7 4.4 8.4 1.0
C E:PRO1 4.4 11.1 1.0
CD1 D:LEU8 4.6 31.3 1.0
C D:HIS6 4.6 9.7 1.0
N E:ILE2 4.7 10.4 1.0
N D:ILE7 4.8 10.2 1.0
CB D:LEU8 4.8 17.2 1.0
CE1 D:PHE50 4.8 17.4 1.0
CB E:PRO1 4.9 14.7 1.0
C6 E:6Y5101 4.9 34.0 1.0
CA D:LEU8 4.9 11.8 1.0
CG E:PRO1 4.9 17.0 1.0
SD D:MET45 5.0 13.3 1.0

Fluorine binding site 6 out of 15 in 6bgn

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Fluorine binding site 6 out of 15 in the Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F101

b:66.8
occ:1.00
 F1 F:6Y5101 0.0 66.8 1.0
C2 F:6Y5101 1.4 37.4 1.0
C3 F:6Y5101 2.4 27.6 1.0
C4 F:6Y5101 2.9 37.1 1.0
N F:PRO1 3.1 25.1 1.0
O I:HOH223 3.1 31.7 1.0
CE I:MET45 3.2 17.3 1.0
CA F:PRO1 3.5 16.9 1.0
CE2 I:PHE50 3.7 22.9 1.0
O I:HIS6 4.0 12.9 1.0
C5 F:6Y5101 4.0 34.0 1.0
N I:LEU8 4.0 15.7 1.0
CG I:LEU8 4.0 28.5 1.0
CZ I:PHE50 4.1 23.8 1.0
CD F:PRO1 4.2 22.0 1.0
CD2 I:PHE50 4.2 20.8 1.0
CA I:ILE7 4.2 13.2 1.0
O10 F:6Y5101 4.2 37.1 1.0
C I:ILE7 4.4 11.5 1.0
C F:PRO1 4.4 13.6 1.0
CD1 I:LEU8 4.5 36.0 1.0
CB F:PRO1 4.6 20.0 1.0
C I:HIS6 4.7 13.3 1.0
N F:ILE2 4.7 12.2 1.0
CG F:PRO1 4.8 23.1 1.0
N I:ILE7 4.8 11.8 1.0
CE1 I:PHE50 4.8 19.5 1.0
CB I:LEU8 4.8 22.8 1.0
CD2 I:LEU8 4.9 30.6 1.0
CA I:LEU8 4.9 16.8 1.0
CG I:PHE50 4.9 13.7 1.0
SD I:MET45 4.9 16.1 1.0

Fluorine binding site 7 out of 15 in 6bgn

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Fluorine binding site 7 out of 15 in the Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F101

b:40.1
occ:1.00
 F1 G:6Y5101 0.0 40.1 1.0
C2 G:6Y5101 1.4 23.7 0.8
C3 G:6Y5101 2.3 25.4 0.9
C4 G:6Y5101 2.8 30.5 1.0
O1 H:NO3104 3.0 28.8 1.0
N G:PRO1 3.1 19.4 1.0
CE H:MET45 3.4 14.0 1.0
CA G:PRO1 3.5 14.7 1.0
CE2 H:PHE50 3.7 18.7 1.0
C5 G:6Y5101 3.8 31.9 1.0
N H:LEU8 4.0 13.0 1.0
O H:HIS6 4.0 11.3 1.0
CZ H:PHE50 4.0 18.9 1.0
CD G:PRO1 4.1 19.6 1.0
O10 G:6Y5101 4.1 43.7 1.0
CG H:LEU8 4.1 21.2 1.0
CA H:ILE7 4.2 10.6 1.0
N H:NO3104 4.2 43.5 1.0
CD2 H:PHE50 4.2 17.8 1.0
C H:ILE7 4.4 8.8 1.0
C G:PRO1 4.4 12.1 1.0
CD1 H:LEU8 4.6 33.5 1.0
C H:HIS6 4.7 9.3 1.0
N G:ILE2 4.7 11.2 1.0
CB G:PRO1 4.7 15.7 1.0
CE1 H:PHE50 4.7 15.6 1.0
CG G:PRO1 4.8 17.8 1.0
N H:ILE7 4.8 10.1 1.0
CB H:LEU8 4.8 16.0 1.0
O2 H:NO3104 4.8 44.3 1.0
CA H:LEU8 4.9 11.2 1.0
C6 G:6Y5101 5.0 39.4 1.0

Fluorine binding site 8 out of 15 in 6bgn

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Fluorine binding site 8 out of 15 in the Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F101

b:65.0
occ:1.00
 F1 H:6Y5101 0.0 65.0 1.0
C2 H:6Y5101 1.4 48.1 1.0
C3 H:6Y5101 2.4 34.3 1.0
O3 G:NO3104 2.7 35.3 1.0
N H:PRO1 2.9 18.9 1.0
C4 H:6Y5101 3.2 60.7 1.0
CA H:PRO1 3.3 15.4 1.0
CE G:MET45 3.6 16.1 1.0
CD H:PRO1 3.8 22.0 1.0
N G:LEU8 4.0 16.9 1.0
N G:NO3104 4.0 62.4 1.0
O G:HIS6 4.0 12.0 1.0
C5 H:6Y5101 4.1 69.7 1.0
CG G:LEU8 4.1 33.7 1.0
CE2 G:PHE50 4.2 22.2 1.0
CA G:ILE7 4.2 12.6 1.0
O10 H:6Y5101 4.2 87.2 1.0
C H:PRO1 4.4 12.9 1.0
CG H:PRO1 4.4 23.1 1.0
C G:ILE7 4.4 10.8 1.0
CB H:PRO1 4.4 19.7 1.0
CD1 G:LEU8 4.5 38.5 1.0
CZ G:PHE50 4.6 22.6 1.0
O2 G:NO3104 4.6 44.1 1.0
CD2 G:PHE50 4.7 18.6 1.0
CB G:LEU8 4.7 23.5 1.0
N H:ILE2 4.8 12.6 1.0
C G:HIS6 4.8 10.6 1.0
N G:ILE7 4.9 12.8 1.0
CA G:LEU8 4.9 17.0 1.0
O1 G:NO3104 4.9 52.1 1.0

Fluorine binding site 9 out of 15 in 6bgn

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Fluorine binding site 9 out of 15 in the Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F101

b:53.6
occ:1.00
 F1 I:6Y5101 0.0 53.6 1.0
C2 I:6Y5101 1.4 39.6 1.0
C3 I:6Y5101 2.4 35.9 1.0
O F:HOH235 2.8 32.4 1.0
C4 I:6Y5101 3.0 47.3 1.0
N I:PRO1 3.1 20.6 1.0
CE F:MET45 3.3 13.9 1.0
CA I:PRO1 3.5 14.9 1.0
N F:LEU8 3.7 11.6 1.0
CE2 F:PHE50 3.8 21.7 1.0
O F:HIS6 3.9 10.5 1.0
CA F:ILE7 3.9 9.8 1.0
C5 I:6Y5101 4.0 47.9 1.0
CG F:LEU8 4.1 23.0 1.0
CD I:PRO1 4.1 23.1 1.0
C F:ILE7 4.2 9.1 1.0
CZ F:PHE50 4.2 17.9 1.0
CD2 F:PHE50 4.3 16.0 1.0
O10 I:6Y5101 4.4 38.5 1.0
C I:PRO1 4.4 12.7 1.0
O F:HOH238 4.5 39.0 1.0
C F:HIS6 4.5 10.8 1.0
N F:ILE7 4.6 10.1 1.0
CD1 F:LEU8 4.6 33.0 1.0
CB I:PRO1 4.6 17.2 1.0
CG I:PRO1 4.7 21.5 1.0
CB F:LEU8 4.7 15.6 1.0
CA F:LEU8 4.7 12.1 1.0
N I:ILE2 4.8 11.7 1.0

Fluorine binding site 10 out of 15 in 6bgn

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Fluorine binding site 10 out of 15 in the Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-Hydroxy-2,4-Pentadienoate within 5.0Å range:
probe atom residue distance (Å) B Occ
J:F101

b:58.0
occ:0.80
 F1 J:6Y5101 0.0 58.0 0.8
C2 J:6Y5101 1.4 45.1 0.8
C3 J:6Y5101 2.4 37.4 0.8
O K:HOH226 2.5 33.0 1.0
C4 J:6Y5101 2.6 41.7 1.0
N J:PRO1 2.8 25.5 1.0
CA J:PRO1 3.5 21.0 1.0
CD J:PRO1 3.8 27.8 1.0
C5 J:6Y5101 3.8 42.9 1.0
CE K:MET45 3.8 18.0 1.0
CG K:LEU8 3.9 31.9 1.0
CE2 K:PHE50 3.9 29.2 1.0
N K:LEU8 4.0 19.4 1.0
CD1 K:LEU8 4.1 37.7 1.0
O K:HOH217 4.2 52.8 1.0
CG J:PRO1 4.3 28.4 1.0
CZ K:PHE50 4.4 29.1 1.0
CA K:ILE7 4.4 16.1 1.0
O10 J:6Y5101 4.4 47.5 1.0
CD2 K:PHE50 4.4 28.7 1.0
O K:HIS6 4.4 15.5 1.0
CB J:PRO1 4.5 23.3 1.0
C K:ILE7 4.5 15.1 1.0
C J:PRO1 4.6 18.5 1.0
CB K:LEU8 4.6 23.1 1.0
O7 J:6Y5101 4.7 51.2 0.8
C6 J:6Y5101 4.7 49.5 0.8
CA K:LEU8 4.8 19.0 1.0
CD2 K:LEU8 4.9 30.2 1.0

Reference:

T.M.M.Stack, W.Li, W.H.Johnson, Y.J.Zhang, C.P.Whitman. Inactivation of 4-Oxalocrotonate Tautomerase By 5-Halo-2-Hydroxy-2,4-Pentadienoates. Biochemistry V. 57 1012 2018.
ISSN: ISSN 1520-4995
PubMed: 29303557
DOI: 10.1021/ACS.BIOCHEM.7B00899
Page generated: Thu Aug 1 18:08:17 2024

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