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Fluorine in PDB 6uap: Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Open Form with BRD6309 Bound

Enzymatic activity of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Open Form with BRD6309 Bound

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

Protein crystallography data

The structure of Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Open Form with BRD6309 Bound, PDB code: 6uap 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) 29.65 / 2.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 134.777, 157.877, 166.690, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 21.1

Other elements in 6uap:

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

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 - Open Form with BRD6309 Bound (pdb code 6uap). 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 - Open Form with BRD6309 Bound, PDB code: 6uap:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6uap

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


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 - Open Form with BRD6309 Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:57.3
occ:1.00
 F1 B:H9V501 0.0 57.3 1.0
C12 B:H9V501 1.4 55.8 1.0
C11 B:H9V501 2.3 54.9 1.0
C7 B:H9V501 2.5 53.8 1.0
C6 B:H9V501 2.7 60.4 1.0
C5 B:H9V501 2.9 57.6 1.0
CG2 B:ILE184 3.1 48.7 1.0
CE1 B:PHE202 3.5 43.5 1.0
O B:HIS294 3.6 39.5 1.0
CB B:HIS294 3.6 41.5 1.0
C10 B:H9V501 3.6 52.8 1.0
C8 B:H9V501 3.7 54.0 1.0
CG B:HIS294 3.8 42.8 1.0
CZ B:PHE202 3.8 45.8 1.0
C1 B:H9V501 3.9 60.7 1.0
CA B:HIS294 4.1 37.4 1.0
C B:HIS294 4.1 37.8 1.0
C9 B:H9V501 4.1 51.9 1.0
CD2 B:HIS294 4.2 43.4 1.0
ND1 B:HIS294 4.2 43.5 1.0
CD1 B:PHE202 4.3 42.4 1.0
C4 B:H9V501 4.3 58.3 1.0
CB B:ILE184 4.5 50.4 1.0
OH B:TYR200 4.5 48.8 1.0
CE2 B:PHE202 4.7 48.0 1.0
CA B:GLY207 4.8 28.3 1.0
CD1 B:ILE184 4.8 43.4 1.0
CE2 B:TYR200 4.9 52.5 1.0
CE1 B:HIS294 4.9 43.7 1.0
NE2 B:HIS294 4.9 42.4 1.0
F2 B:H9V501 4.9 59.3 1.0

Fluorine binding site 2 out of 12 in 6uap

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


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 - Open Form with BRD6309 Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:59.3
occ:1.00
 F2 B:H9V501 0.0 59.3 1.0
C8 B:H9V501 1.4 54.0 1.0
C9 B:H9V501 2.3 51.9 1.0
C7 B:H9V501 2.5 53.8 1.0
C4 B:H9V501 2.7 58.3 1.0
C5 B:H9V501 2.9 57.6 1.0
CD2 B:LEU34 3.2 35.2 1.0
CG1 B:VAL30 3.5 30.9 1.0
C10 B:H9V501 3.6 52.8 1.0
CD1 B:PHE188 3.6 45.6 1.0
C12 B:H9V501 3.7 55.8 1.0
C3 B:H9V501 3.9 57.0 1.0
CG B:PRO208 3.9 26.9 1.0
CD B:PRO208 4.1 24.7 1.0
C11 B:H9V501 4.1 54.9 1.0
CE1 B:PHE188 4.2 48.9 1.0
C6 B:H9V501 4.2 60.4 1.0
CB B:VAL30 4.4 35.8 1.0
CG B:LEU34 4.6 32.2 1.0
CG B:PHE188 4.7 45.5 1.0
CD1 B:ILE38 4.8 42.2 1.0
CZ3 B:TRP191 4.8 38.0 1.0
CE3 B:TRP191 4.8 39.6 1.0
CB B:PHE188 4.9 43.3 1.0
F1 B:H9V501 4.9 57.3 1.0
C2 B:H9V501 5.0 59.6 1.0

Fluorine binding site 3 out of 12 in 6uap

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


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 - Open Form with BRD6309 Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:74.6
occ:1.00
 F3 B:H9V501 0.0 74.6 1.0
C16 B:H9V501 1.4 64.0 1.0
C14 B:H9V501 2.6 61.0 1.0
O B:HOH624 2.6 37.9 1.0
C15 B:H9V501 2.7 60.7 1.0
C13 B:H9V501 3.0 61.5 1.0
N B:HIS294 3.1 35.0 1.0
C2 B:H9V501 3.3 59.6 1.0
CA B:HIS294 3.5 37.4 1.0
N1 B:H9V501 3.5 60.9 1.0
C17 B:H9V501 3.7 63.4 1.0
C1 B:H9V501 3.8 60.7 1.0
C3 B:H9V501 3.9 57.0 1.0
CD2 B:HIS294 4.1 43.4 1.0
C B:PHE293 4.1 34.7 1.0
N B:GLY295 4.1 36.1 1.0
C B:HIS294 4.3 37.8 1.0
CA B:PHE293 4.4 36.0 1.0
CD1 B:PHE293 4.6 34.8 1.0
N2 B:H9V501 4.6 66.9 1.0
C6 B:H9V501 4.6 60.4 1.0
CB B:HIS294 4.7 41.5 1.0
C4 B:H9V501 4.7 58.3 1.0
CG B:HIS294 4.8 42.8 1.0
O A:ASP64 4.8 48.4 1.0
O A:HOH614 4.9 33.9 1.0
OH A:TYR62 5.0 47.2 1.0

Fluorine binding site 4 out of 12 in 6uap

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


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 - Open Form with BRD6309 Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F501

b:61.6
occ:1.00
 F1 D:H9V501 0.0 61.6 1.0
C12 D:H9V501 1.4 62.5 1.0
C11 D:H9V501 2.3 62.1 1.0
C7 D:H9V501 2.5 62.1 1.0
C6 D:H9V501 2.7 61.8 1.0
C5 D:H9V501 2.9 60.9 1.0
CG2 D:ILE184 3.1 42.7 1.0
C10 D:H9V501 3.6 60.6 1.0
CB D:HIS294 3.6 38.4 1.0
CE1 D:PHE202 3.7 48.0 1.0
C8 D:H9V501 3.7 63.8 1.0
O D:HIS294 3.7 38.9 1.0
CG D:HIS294 3.7 43.9 1.0
CZ D:PHE202 3.8 47.0 1.0
C1 D:H9V501 3.9 63.5 1.0
CA D:HIS294 4.1 35.9 1.0
CD2 D:HIS294 4.1 44.7 1.0
C9 D:H9V501 4.1 60.8 1.0
C D:HIS294 4.2 35.9 1.0
ND1 D:HIS294 4.3 45.3 1.0
C4 D:H9V501 4.3 61.4 1.0
CD1 D:PHE202 4.4 48.2 1.0
CB D:ILE184 4.6 46.8 1.0
CE2 D:PHE202 4.6 47.0 1.0
OH D:TYR200 4.7 54.6 1.0
NE2 D:HIS294 4.8 43.8 1.0
CE1 D:HIS294 4.8 46.1 1.0
CD1 D:ILE184 4.9 40.3 1.0
CA D:GLY207 4.9 31.8 1.0
CE2 D:TYR200 4.9 52.9 1.0
F2 D:H9V501 4.9 67.1 1.0

Fluorine binding site 5 out of 12 in 6uap

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


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 - Open Form with BRD6309 Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F501

b:67.1
occ:1.00
 F2 D:H9V501 0.0 67.1 1.0
C8 D:H9V501 1.4 63.8 1.0
C9 D:H9V501 2.3 60.8 1.0
C7 D:H9V501 2.5 62.1 1.0
C4 D:H9V501 2.7 61.4 1.0
C5 D:H9V501 2.9 60.9 1.0
CD2 D:LEU34 3.2 39.4 1.0
CG1 D:VAL30 3.4 27.3 1.0
C10 D:H9V501 3.6 60.6 1.0
CD1 D:PHE188 3.7 49.2 1.0
C12 D:H9V501 3.7 62.5 1.0
CG D:PRO208 3.8 29.1 1.0
C3 D:H9V501 3.9 60.7 1.0
CD D:PRO208 4.0 25.6 1.0
CE1 D:PHE188 4.0 51.6 1.0
C11 D:H9V501 4.1 62.1 1.0
C6 D:H9V501 4.2 61.8 1.0
CB D:VAL30 4.3 31.9 1.0
CG D:LEU34 4.6 37.4 1.0
CD1 D:ILE38 4.7 46.9 1.0
CG D:PHE188 4.9 50.2 1.0
F1 D:H9V501 4.9 61.6 1.0
CB D:PRO208 5.0 29.3 1.0
CE3 D:TRP191 5.0 34.0 1.0
CZ3 D:TRP191 5.0 34.6 1.0

Fluorine binding site 6 out of 12 in 6uap

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


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 - Open Form with BRD6309 Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F501

b:85.7
occ:1.00
 F3 D:H9V501 0.0 85.7 1.0
C16 D:H9V501 1.3 74.8 1.0
C14 D:H9V501 2.6 67.6 1.0
O D:HOH630 2.7 35.2 1.0
C15 D:H9V501 2.8 65.7 1.0
N D:HIS294 3.1 39.3 1.0
C13 D:H9V501 3.1 66.0 1.0
C2 D:H9V501 3.4 62.7 1.0
N1 D:H9V501 3.5 68.1 1.0
CA D:HIS294 3.6 35.9 1.0
C17 D:H9V501 3.7 62.8 1.0
C3 D:H9V501 3.8 60.7 1.0
C1 D:H9V501 3.9 63.5 1.0
C D:PHE293 4.1 37.6 1.0
N D:GLY295 4.1 35.9 1.0
CD2 D:HIS294 4.3 44.7 1.0
O C:HOH603 4.3 36.9 1.0
CA D:PHE293 4.3 37.0 1.0
C D:HIS294 4.4 35.9 1.0
C4 D:H9V501 4.7 61.4 1.0
N2 D:H9V501 4.7 60.5 1.0
CD1 D:PHE293 4.7 39.2 1.0
C6 D:H9V501 4.7 61.8 1.0
CB D:HIS294 4.8 38.4 1.0
O D:TYR29 4.9 37.0 1.0
CG D:HIS294 4.9 43.9 1.0
O C:ASP64 4.9 50.8 1.0
OD2 C:ASP136 5.0 48.2 1.0

Fluorine binding site 7 out of 12 in 6uap

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


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 - Open Form with BRD6309 Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F501

b:41.3
occ:1.00
 F1 F:H9V501 0.0 41.3 1.0
C12 F:H9V501 1.3 41.6 1.0
C11 F:H9V501 2.3 42.0 1.0
C7 F:H9V501 2.4 44.5 1.0
C6 F:H9V501 2.7 47.2 1.0
C5 F:H9V501 2.9 47.0 1.0
CG2 F:ILE184 3.0 32.9 1.0
CB F:HIS294 3.4 36.3 1.0
C10 F:H9V501 3.6 45.1 1.0
O F:HIS294 3.6 43.9 1.0
CG F:HIS294 3.6 38.2 1.0
C8 F:H9V501 3.7 47.2 1.0
CE1 F:PHE202 3.7 34.3 1.0
CZ F:PHE202 3.9 33.5 1.0
C1 F:H9V501 3.9 49.6 1.0
CA F:HIS294 4.0 40.3 1.0
CD2 F:HIS294 4.0 39.7 1.0
C9 F:H9V501 4.1 45.1 1.0
C F:HIS294 4.1 42.2 1.0
ND1 F:HIS294 4.3 40.7 1.0
C4 F:H9V501 4.3 51.2 1.0
CD1 F:PHE202 4.3 32.4 1.0
CB F:ILE184 4.5 38.4 1.0
OH F:TYR200 4.6 43.9 1.0
CE2 F:TYR200 4.7 40.6 1.0
CE2 F:PHE202 4.7 35.2 1.0
NE2 F:HIS294 4.8 40.9 1.0
F2 F:H9V501 4.8 51.1 1.0
CE1 F:HIS294 4.9 41.1 1.0
CA F:GLY207 4.9 35.4 1.0
CD1 F:ILE184 4.9 29.4 1.0

Fluorine binding site 8 out of 12 in 6uap

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


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 - Open Form with BRD6309 Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F501

b:51.1
occ:1.00
 F2 F:H9V501 0.0 51.1 1.0
C8 F:H9V501 1.4 47.2 1.0
C9 F:H9V501 2.3 45.1 1.0
C7 F:H9V501 2.4 44.5 1.0
C4 F:H9V501 2.7 51.2 1.0
C5 F:H9V501 2.9 47.0 1.0
CD2 F:LEU34 3.1 47.4 1.0
CG1 F:VAL30 3.6 42.8 1.0
CD1 F:PHE188 3.6 41.3 1.0
C10 F:H9V501 3.6 45.1 1.0
C12 F:H9V501 3.7 41.6 1.0
CG F:PRO208 3.9 29.2 1.0
CE1 F:PHE188 3.9 43.1 1.0
C3 F:H9V501 3.9 49.9 1.0
C11 F:H9V501 4.1 42.0 1.0
CD F:PRO208 4.1 28.6 1.0
C6 F:H9V501 4.2 47.2 1.0
CB F:VAL30 4.5 43.6 1.0
CG F:LEU34 4.6 48.8 1.0
CG F:PHE188 4.7 42.1 1.0
F1 F:H9V501 4.8 41.3 1.0
CZ3 F:TRP191 4.9 38.4 1.0
CE3 F:TRP191 4.9 34.1 1.0
C2 F:H9V501 5.0 51.8 1.0
CL1 F:H9V501 5.0 50.2 1.0

Fluorine binding site 9 out of 12 in 6uap

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Fluorine binding site 9 out of 12 in the Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Open Form with BRD6309 Bound


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 - Open Form with BRD6309 Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F501

b:79.9
occ:1.00
 F3 F:H9V501 0.0 79.9 1.0
C16 F:H9V501 1.4 69.0 1.0
O F:HOH623 2.6 48.2 1.0
C14 F:H9V501 2.6 61.6 1.0
C15 F:H9V501 2.7 60.0 1.0
C13 F:H9V501 3.1 59.1 1.0
N F:HIS294 3.1 41.2 1.0
C2 F:H9V501 3.3 51.8 1.0
N1 F:H9V501 3.5 59.6 1.0
CA F:HIS294 3.6 40.3 1.0
C17 F:H9V501 3.7 60.0 1.0
C3 F:H9V501 3.8 49.9 1.0
C1 F:H9V501 3.9 49.6 1.0
C F:PHE293 4.1 41.8 1.0
N F:GLY295 4.2 39.5 1.0
CA F:PHE293 4.3 39.2 1.0
O E:HOH307 4.3 37.3 1.0
CD2 F:HIS294 4.3 39.7 1.0
C F:HIS294 4.5 42.2 1.0
CD1 F:PHE293 4.6 47.6 1.0
N2 F:H9V501 4.6 60.3 1.0
C4 F:H9V501 4.7 51.2 1.0
C6 F:H9V501 4.8 47.2 1.0
CB F:HIS294 4.9 36.3 1.0
O E:ASP64 4.9 50.0 1.0
CG F:HIS294 4.9 38.2 1.0
OH E:TYR62 4.9 47.7 1.0
O F:TYR29 4.9 45.8 1.0

Fluorine binding site 10 out of 12 in 6uap

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


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 - Open Form with BRD6309 Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F501

b:50.6
occ:1.00
 F1 H:H9V501 0.0 50.6 1.0
C12 H:H9V501 1.3 48.4 1.0
C11 H:H9V501 2.3 45.4 1.0
C7 H:H9V501 2.4 48.6 1.0
C6 H:H9V501 2.7 57.5 1.0
C5 H:H9V501 2.9 53.9 1.0
CG2 H:ILE184 3.0 33.3 1.0
C10 H:H9V501 3.6 45.0 1.0
CB H:HIS294 3.6 34.5 1.0
C8 H:H9V501 3.7 46.2 1.0
CE1 H:PHE202 3.7 34.3 1.0
CG H:HIS294 3.7 39.7 1.0
O H:HIS294 3.8 37.7 1.0
CZ H:PHE202 3.9 37.1 1.0
C1 H:H9V501 4.0 59.3 1.0
C9 H:H9V501 4.1 41.8 1.0
CA H:HIS294 4.1 34.7 1.0
ND1 H:HIS294 4.2 40.1 1.0
CD2 H:HIS294 4.2 39.6 1.0
C H:HIS294 4.2 37.2 1.0
C4 H:H9V501 4.3 57.0 1.0
CD1 H:PHE202 4.4 36.3 1.0
CB H:ILE184 4.5 37.1 1.0
OH H:TYR200 4.6 41.8 1.0
CE2 H:TYR200 4.7 36.2 1.0
CE2 H:PHE202 4.7 38.9 1.0
CE1 H:HIS294 4.8 40.1 1.0
CA H:GLY207 4.8 30.8 1.0
NE2 H:HIS294 4.8 40.0 1.0
F2 H:H9V501 4.9 53.1 1.0

Reference:

C.Chang, K.Michalska, N.I.Maltseva, R.Jedrzejczak, P.Mccarren, P.P.Nag, A.Joachimiak, K.Satchell. Crystal Structure of Tryptophan Synthase From M. Tuberculosis - Open Form with BRD6309 Bound To Be Published.
Page generated: Fri Aug 2 02:20:52 2024

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