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Fluorine in PDB 6ub9: Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form

Enzymatic activity of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form

All present enzymatic activity of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form:
4.2.1.20;

Protein crystallography data

The structure of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form, PDB code: 6ub9 was solved by C.Chang, K.Michalska, N.I.Maltseva, R.Jedrzejczak, P.Mccarren, P.P.Nag, A.Joachimiak, K.Satchell, Center For Structural Genomics Of Infectiousdiseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.89 / 2.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 135.373, 159.619, 164.932, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 21

Other elements in 6ub9:

The structure of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form also contains other interesting chemical elements:

Caesium (Cs) 4 atoms
Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form (pdb code 6ub9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form, PDB code: 6ub9:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6ub9

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Fluorine binding site 1 out of 12 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form


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 Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:38.1
occ:1.00
 F1 B:H9V502 0.0 38.1 1.0
C12 B:H9V502 1.3 38.2 1.0
C11 B:H9V502 2.3 37.2 1.0
C7 B:H9V502 2.4 39.5 1.0
C6 B:H9V502 2.7 44.2 1.0
C5 B:H9V502 2.9 43.3 1.0
CG2 B:ILE184 3.1 32.3 1.0
O B:HIS294 3.4 31.9 1.0
CB B:HIS294 3.6 33.9 1.0
C10 B:H9V502 3.6 38.1 1.0
C8 B:H9V502 3.6 37.9 1.0
CG B:HIS294 3.8 34.7 1.0
CZ B:PHE202 3.9 30.9 1.0
C1 B:H9V502 3.9 46.9 1.0
C B:HIS294 3.9 32.9 1.0
CA B:HIS294 4.0 33.6 1.0
CE1 B:PHE202 4.0 31.9 1.0
C9 B:H9V502 4.1 37.9 1.0
CD2 B:HIS294 4.2 36.0 1.0
C4 B:H9V502 4.2 45.1 1.0
ND1 B:HIS294 4.4 34.9 1.0
CA B:GLY207 4.5 28.4 1.0
CE2 B:PHE202 4.6 31.3 1.0
CB B:ILE184 4.6 32.7 1.0
OH B:TYR200 4.6 37.0 1.0
CD1 B:PHE202 4.7 32.0 1.0
F2 B:H9V502 4.8 39.1 1.0
CD1 B:ILE184 4.9 30.6 1.0
NE2 B:HIS294 4.9 35.9 1.0
CD B:PRO208 5.0 26.4 1.0
N B:GLY295 5.0 33.4 1.0
C2 B:H9V502 5.0 50.4 1.0
CE1 B:HIS294 5.0 36.4 1.0
CL1 B:H9V502 5.0 40.5 1.0

Fluorine binding site 2 out of 12 in 6ub9

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Fluorine binding site 2 out of 12 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form


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 Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:39.1
occ:1.00
 F2 B:H9V502 0.0 39.1 1.0
C8 B:H9V502 1.3 37.9 1.0
C9 B:H9V502 2.3 37.9 1.0
C7 B:H9V502 2.4 39.5 1.0
C4 B:H9V502 2.7 45.1 1.0
C5 B:H9V502 2.8 43.3 1.0
CD1 B:LEU34 3.4 32.1 1.0
CD2 B:PHE188 3.5 29.9 1.0
C10 B:H9V502 3.5 38.1 1.0
C12 B:H9V502 3.6 38.2 1.0
CG1 B:VAL30 3.8 29.9 1.0
CE2 B:PHE188 3.9 31.7 1.0
C3 B:H9V502 3.9 46.5 1.0
CG B:PRO208 4.0 26.9 1.0
C6 B:H9V502 4.0 44.2 1.0
C11 B:H9V502 4.1 37.2 1.0
CD B:PRO208 4.2 26.4 1.0
CZ3 B:TRP191 4.6 27.7 1.0
CE3 B:TRP191 4.6 26.7 1.0
CG B:PHE188 4.7 30.3 1.0
CB B:VAL30 4.7 31.9 1.0
F1 B:H9V502 4.8 38.1 1.0
CG B:LEU34 4.9 33.3 1.0
C2 B:H9V502 4.9 50.4 1.0
CL1 B:H9V502 4.9 40.5 1.0
CD1 B:ILE38 4.9 35.4 1.0
C1 B:H9V502 5.0 46.9 1.0

Fluorine binding site 3 out of 12 in 6ub9

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Fluorine binding site 3 out of 12 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form


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 Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:70.8
occ:1.00
 F3 B:H9V502 0.0 70.8 1.0
C16 B:H9V502 1.3 63.5 1.0
C14 B:H9V502 2.4 58.3 1.0
C15 B:H9V502 3.1 57.2 1.0
N1 B:H9V502 3.1 57.0 1.0
O A:HOH607 3.2 35.1 1.0
O B:HOH626 3.5 30.0 1.0
N B:HIS294 3.6 33.7 1.0
OH A:TYR62 3.6 37.5 1.0
C13 B:H9V502 3.7 56.3 1.0
CD1 B:PHE293 3.7 37.0 1.0
CE2 A:TYR62 3.8 34.0 1.0
O A:ASP64 4.1 39.4 1.0
CE1 B:PHE293 4.1 37.5 1.0
CA B:PHE293 4.1 33.4 1.0
CZ A:TYR62 4.2 34.9 1.0
C17 B:H9V502 4.2 58.2 1.0
C2 B:H9V502 4.3 50.4 1.0
C B:PHE293 4.4 32.8 1.0
CA B:HIS294 4.4 33.6 1.0
CG B:PHE293 4.5 36.0 1.0
CD2 B:HIS294 4.6 36.0 1.0
CB A:ASP64 4.6 46.6 1.0
O B:ALA292 4.8 36.2 1.0
CB B:PHE293 4.8 35.3 1.0
C1 B:H9V502 4.9 46.9 1.0
CD2 A:TYR62 4.9 34.1 1.0
C3 B:H9V502 5.0 46.5 1.0

Fluorine binding site 4 out of 12 in 6ub9

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Fluorine binding site 4 out of 12 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form


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 Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F502

b:60.8
occ:0.76
 F1 D:H9V502 0.0 60.8 0.8
C12 D:H9V502 1.3 60.3 0.8
C11 D:H9V502 2.2 60.7 0.8
C7 D:H9V502 2.4 59.8 0.8
C6 D:H9V502 2.7 60.3 0.8
C5 D:H9V502 2.8 60.5 0.8
CG2 D:ILE184 2.9 22.9 1.0
C10 D:H9V502 3.5 60.6 0.8
C8 D:H9V502 3.6 60.0 0.8
CB D:HIS294 3.6 31.3 1.0
CE1 D:PHE202 3.8 45.0 1.0
O D:HIS294 3.8 30.9 1.0
CG D:HIS294 3.8 34.8 1.0
CZ D:PHE202 3.9 45.2 1.0
C1 D:H9V502 3.9 59.7 0.8
C9 D:H9V502 4.0 60.7 0.8
CA D:HIS294 4.1 30.4 1.0
ND1 D:HIS294 4.1 34.9 1.0
C4 D:H9V502 4.2 60.5 0.8
C D:HIS294 4.2 31.2 1.0
CB D:ILE184 4.4 27.9 1.0
CD2 D:HIS294 4.4 36.3 1.0
CD1 D:PHE202 4.7 44.5 1.0
OH D:TYR200 4.7 33.6 1.0
F2 D:H9V502 4.7 60.8 0.8
CA D:GLY207 4.8 26.8 1.0
CE2 D:TYR200 4.8 28.5 1.0
CE2 D:PHE202 4.9 44.4 1.0
CE1 D:HIS294 4.9 35.1 1.0
O D:ILE184 4.9 29.8 1.0
CL1 D:H9V502 4.9 59.1 0.8
CD1 D:ILE184 4.9 22.1 1.0
C2 D:H9V502 5.0 60.1 0.8

Fluorine binding site 5 out of 12 in 6ub9

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Fluorine binding site 5 out of 12 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form


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 Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F502

b:60.8
occ:0.76
 F2 D:H9V502 0.0 60.8 0.8
C8 D:H9V502 1.3 60.0 0.8
C9 D:H9V502 2.3 60.7 0.8
C7 D:H9V502 2.4 59.8 0.8
C4 D:H9V502 2.7 60.5 0.8
C5 D:H9V502 2.9 60.5 0.8
CD1 D:LEU34 3.2 32.1 1.0
CD2 D:PHE188 3.4 54.4 1.0
CG1 D:VAL30 3.6 26.0 1.0
C10 D:H9V502 3.6 60.6 0.8
C12 D:H9V502 3.6 60.3 0.8
C3 D:H9V502 4.0 59.9 0.8
CE2 D:PHE188 4.0 56.0 1.0
C11 D:H9V502 4.1 60.7 0.8
CG D:PRO208 4.2 27.8 1.0
C6 D:H9V502 4.2 60.3 0.8
CD D:PRO208 4.3 29.7 1.0
CG D:PHE188 4.4 51.0 1.0
CB D:VAL30 4.4 29.3 1.0
CE3 D:TRP191 4.6 24.6 1.0
CG D:LEU34 4.6 32.4 1.0
CB D:PHE188 4.6 42.6 1.0
CZ3 D:TRP191 4.7 24.4 1.0
F1 D:H9V502 4.7 60.8 0.8
CD1 D:ILE38 4.8 26.2 1.0

Fluorine binding site 6 out of 12 in 6ub9

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Fluorine binding site 6 out of 12 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form


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 Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F502

b:61.9
occ:0.76
 F3 D:H9V502 0.0 61.9 0.8
C16 D:H9V502 1.4 61.7 0.8
C14 D:H9V502 2.5 61.0 0.8
C15 D:H9V502 3.1 60.2 0.8
N1 D:H9V502 3.2 60.2 0.8
O C:HOH601 3.5 29.2 1.0
OH C:TYR62 3.6 37.7 1.0
N D:HIS294 3.7 30.7 1.0
C13 D:H9V502 3.7 60.5 0.8
CE2 C:TYR62 3.8 34.3 1.0
CD1 D:PHE293 4.0 29.1 1.0
CA D:PHE293 4.1 28.1 1.0
CZ C:TYR62 4.2 35.4 1.0
C17 D:H9V502 4.2 58.7 0.8
C D:PHE293 4.4 28.2 1.0
C2 D:H9V502 4.4 60.1 0.8
O C:ASP64 4.5 46.5 1.0
O D:ALA292 4.5 29.9 1.0
CE1 D:PHE293 4.6 27.6 1.0
CA D:HIS294 4.6 30.4 1.0
CD2 D:HIS294 4.8 36.3 1.0
OD2 C:ASP136 4.8 47.0 1.0
CG D:PHE293 4.8 28.4 1.0
N D:PHE293 4.9 25.8 1.0
CD2 C:TYR62 5.0 35.7 1.0
CB D:PHE293 5.0 28.6 1.0

Fluorine binding site 7 out of 12 in 6ub9

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Fluorine binding site 7 out of 12 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form


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 Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F502

b:44.1
occ:1.00
 F1 F:H9V502 0.0 44.1 1.0
C12 F:H9V502 1.3 44.5 1.0
C11 F:H9V502 2.3 43.8 1.0
C7 F:H9V502 2.4 45.8 1.0
C6 F:H9V502 2.7 50.1 1.0
C5 F:H9V502 2.9 48.2 1.0
CG2 F:ILE184 3.0 24.4 1.0
CB F:HIS294 3.6 31.3 1.0
C10 F:H9V502 3.6 43.8 1.0
C8 F:H9V502 3.6 44.6 1.0
CG F:HIS294 3.7 30.5 1.0
O F:HIS294 3.7 30.7 1.0
CZ F:PHE202 3.9 33.2 1.0
C1 F:H9V502 4.0 51.2 1.0
CA F:HIS294 4.0 33.4 1.0
ND1 F:HIS294 4.0 29.5 1.0
CE1 F:PHE202 4.1 32.3 1.0
C F:HIS294 4.1 33.2 1.0
C9 F:H9V502 4.1 43.2 1.0
CD2 F:HIS294 4.2 29.2 1.0
C4 F:H9V502 4.2 49.7 1.0
CB F:ILE184 4.5 28.6 1.0
CE2 F:PHE202 4.6 32.7 1.0
CA F:GLY207 4.7 32.6 1.0
CE1 F:HIS294 4.7 28.9 1.0
NE2 F:HIS294 4.8 29.6 1.0
F2 F:H9V502 4.8 45.3 1.0
CD1 F:PHE202 4.8 32.3 1.0
CD1 F:ILE184 4.9 26.8 1.0
OH F:TYR200 5.0 35.2 1.0

Fluorine binding site 8 out of 12 in 6ub9

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Fluorine binding site 8 out of 12 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form


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 Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F502

b:45.3
occ:1.00
 F2 F:H9V502 0.0 45.3 1.0
C8 F:H9V502 1.4 44.6 1.0
C9 F:H9V502 2.3 43.2 1.0
C7 F:H9V502 2.4 45.8 1.0
C4 F:H9V502 2.7 49.7 1.0
C5 F:H9V502 2.9 48.2 1.0
CD1 F:LEU34 3.4 37.2 1.0
CD1 F:PHE188 3.5 38.6 1.0
C10 F:H9V502 3.6 43.8 1.0
CG1 F:VAL30 3.6 35.7 1.0
C12 F:H9V502 3.7 44.5 1.0
CE1 F:PHE188 3.8 38.0 1.0
C3 F:H9V502 3.9 51.8 1.0
CG F:PRO208 4.1 32.6 1.0
C11 F:H9V502 4.1 43.8 1.0
C6 F:H9V502 4.1 50.1 1.0
CD F:PRO208 4.4 31.8 1.0
CB F:VAL30 4.5 37.4 1.0
CG F:PHE188 4.6 38.4 1.0
CE3 F:TRP191 4.7 27.6 1.0
CZ3 F:TRP191 4.7 29.1 1.0
CD1 F:ILE38 4.7 36.8 1.0
F1 F:H9V502 4.8 44.1 1.0
CG F:LEU34 4.9 38.2 1.0
C2 F:H9V502 5.0 53.1 1.0

Fluorine binding site 9 out of 12 in 6ub9

Go back to Fluorine Binding Sites List in 6ub9
Fluorine binding site 9 out of 12 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form


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 Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F502

b:59.7
occ:1.00
 F3 F:H9V502 0.0 59.7 1.0
C16 F:H9V502 1.4 58.6 1.0
C14 F:H9V502 2.6 58.8 1.0
C15 F:H9V502 2.7 59.4 1.0
N F:HIS294 3.1 34.6 1.0
C13 F:H9V502 3.1 57.7 1.0
N1 F:H9V502 3.5 59.6 1.0
C2 F:H9V502 3.5 53.1 1.0
C17 F:H9V502 3.7 62.7 1.0
CA F:HIS294 3.7 33.4 1.0
CD2 F:HIS294 3.9 29.2 1.0
C1 F:H9V502 4.0 51.2 1.0
O E:HOH602 4.0 45.1 1.0
CD1 F:PHE293 4.1 39.5 1.0
C F:PHE293 4.1 34.0 1.0
C3 F:H9V502 4.1 51.8 1.0
CA F:PHE293 4.1 36.6 1.0
CE1 F:PHE293 4.4 39.9 1.0
OH E:TYR62 4.5 43.8 1.0
N2 F:H9V502 4.6 68.1 1.0
N F:GLY295 4.6 36.2 1.0
CG F:PHE293 4.7 38.1 1.0
O E:ASP64 4.7 43.9 1.0
CG F:HIS294 4.7 30.5 1.0
CE2 E:TYR62 4.7 42.9 1.0
C F:HIS294 4.8 33.2 1.0
CB F:HIS294 4.8 31.3 1.0
C6 F:H9V502 4.9 50.1 1.0
NE2 F:HIS294 4.9 29.6 1.0
CB F:PHE293 5.0 38.4 1.0

Fluorine binding site 10 out of 12 in 6ub9

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Fluorine binding site 10 out of 12 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form


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 Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F503

b:45.6
occ:1.00
 F1 H:H9V503 0.0 45.6 1.0
C12 H:H9V503 1.3 42.3 1.0
C11 H:H9V503 2.3 41.2 1.0
C7 H:H9V503 2.4 40.9 1.0
C6 H:H9V503 2.7 41.8 1.0
C5 H:H9V503 2.9 41.7 1.0
CG2 H:ILE184 3.0 25.5 1.0
CB H:HIS294 3.6 30.3 1.0
C10 H:H9V503 3.6 41.7 1.0
O H:HIS294 3.6 34.6 1.0
C8 H:H9V503 3.6 40.1 1.0
CG H:HIS294 3.7 29.8 1.0
CE1 H:PHE202 3.8 27.6 1.0
CZ H:PHE202 3.9 27.3 1.0
C1 H:H9V503 3.9 44.0 1.0
CA H:HIS294 4.1 31.0 1.0
C9 H:H9V503 4.1 40.6 1.0
C H:HIS294 4.2 33.2 1.0
CD2 H:HIS294 4.2 30.1 1.0
ND1 H:HIS294 4.2 29.4 1.0
C4 H:H9V503 4.2 42.8 1.0
CB H:ILE184 4.5 27.2 1.0
CD1 H:PHE202 4.5 27.3 1.0
OH H:TYR200 4.6 31.6 1.0
CA H:GLY207 4.7 26.9 1.0
CE2 H:PHE202 4.7 25.4 1.0
CD1 H:ILE184 4.8 24.6 1.0
F2 H:H9V503 4.8 40.5 1.0
NE2 H:HIS294 4.8 29.6 1.0
CE1 H:HIS294 4.8 30.3 1.0
CE2 H:TYR200 5.0 30.8 1.0
CL1 H:H9V503 5.0 42.7 1.0

Reference:

C.Chang, K.Michalska, N.I.Maltseva, R.Jedrzejczak, P.Mccarren, P.P.Nag, A.Joachimiak, K.Satchell, Center For Structural Genomics Of Infectious Diseases(Csgid). Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Aminoacrylate- and BRD6309-Bound Form To Be Published.
Page generated: Fri Aug 2 02:20:58 2024

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