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Fluorine in PDB 2clm: Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F)

Enzymatic activity of Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F)

All present enzymatic activity of Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F):
4.2.1.20;

Protein crystallography data

The structure of Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F), PDB code: 2clm was solved by H.Ngo, N.Kimmich, R.Harris, D.Niks, L.Blumenstein, V.Kulik, T.R.Barends, I.Schlichting, M.F.Dunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.93 / 1.51
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 182.510, 59.540, 67.710, 90.00, 94.84, 90.00
R / Rfree (%) 21.8 / 23.9

Other elements in 2clm:

The structure of Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) (pdb code 2clm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F), PDB code: 2clm:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2clm

Go back to Fluorine Binding Sites List in 2clm
Fluorine binding site 1 out of 3 in the Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1268

b:35.4
occ:1.00
 F9 A:F6F1268 0.0 35.4 1.0
C8 A:F6F1268 1.3 35.4 1.0
F10 A:F6F1268 2.1 35.6 1.0
F11 A:F6F1268 2.1 37.7 1.0
O7 A:F6F1268 2.3 34.3 1.0
CD1 A:ILE153 2.7 30.6 1.0
C1 A:F6F1268 2.8 32.7 1.0
O B:HOH2026 3.0 27.5 1.0
C2 A:F6F1268 3.1 31.1 1.0
CZ A:PHE212 3.6 34.6 1.0
O B:HOH2058 3.6 24.1 1.0
C6 A:F6F1268 3.9 31.9 1.0
CE1 A:PHE212 4.0 34.5 1.0
CG1 A:ILE153 4.1 28.2 1.0
C3 A:F6F1268 4.3 30.4 1.0
O B:HOH2055 4.3 18.3 1.0
CE2 A:PHE212 4.6 35.6 1.0
CG2 A:ILE153 4.7 27.4 1.0
CD2 A:LEU177 4.7 32.5 1.0
C5 A:F6F1268 4.9 31.3 1.0
CB A:ALA59 4.9 34.3 1.0
CB A:ILE153 4.9 26.1 1.0
CB B:PRO18 4.9 18.1 1.0
O A:ALA129 4.9 18.1 1.0

Fluorine binding site 2 out of 3 in 2clm

Go back to Fluorine Binding Sites List in 2clm
Fluorine binding site 2 out of 3 in the Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1268

b:35.6
occ:1.00
 F10 A:F6F1268 0.0 35.6 1.0
C8 A:F6F1268 1.3 35.4 1.0
F9 A:F6F1268 2.1 35.4 1.0
F11 A:F6F1268 2.1 37.7 1.0
O7 A:F6F1268 2.3 34.3 1.0
CB B:PRO18 3.3 18.1 1.0
O A:ALA129 3.3 18.1 1.0
O B:HOH2026 3.4 27.5 1.0
C1 A:F6F1268 3.5 32.7 1.0
CB A:ALA59 3.5 34.3 1.0
CG B:PRO18 3.5 18.9 1.0
O B:HOH2058 3.7 24.1 1.0
O B:HOH2055 3.7 18.3 1.0
CD1 A:ILE153 3.9 30.6 1.0
C A:ALA129 4.0 16.5 1.0
CB A:ALA129 4.1 18.4 1.0
CA B:PRO18 4.1 16.4 1.0
CA A:ALA129 4.1 16.6 1.0
C6 A:F6F1268 4.3 31.9 1.0
C2 A:F6F1268 4.4 31.1 1.0
CA A:ALA59 4.8 34.0 1.0
CD B:PRO18 5.0 16.9 1.0

Fluorine binding site 3 out of 3 in 2clm

Go back to Fluorine Binding Sites List in 2clm
Fluorine binding site 3 out of 3 in the Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1268

b:37.7
occ:1.00
 F11 A:F6F1268 0.0 37.7 1.0
C8 A:F6F1268 1.3 35.4 1.0
F9 A:F6F1268 2.1 35.4 1.0
F10 A:F6F1268 2.1 35.6 1.0
O7 A:F6F1268 2.3 34.3 1.0
C1 A:F6F1268 2.8 32.7 1.0
C6 A:F6F1268 3.1 31.9 1.0
CB A:ALA59 3.1 34.3 1.0
O B:HOH2026 3.2 27.5 1.0
O A:ALA59 3.3 35.2 1.0
CZ A:PHE212 3.4 34.6 1.0
C2 A:F6F1268 3.8 31.1 1.0
CA A:ALA59 4.0 34.0 1.0
C A:ALA59 4.0 34.5 1.0
CE2 A:PHE212 4.2 35.6 1.0
C5 A:F6F1268 4.3 31.3 1.0
CE1 A:PHE212 4.3 34.5 1.0
CB B:PRO18 4.8 18.1 1.0
O B:HOH2058 4.8 24.1 1.0
C3 A:F6F1268 4.8 30.4 1.0
CD1 A:ILE153 4.8 30.6 1.0
CG B:PRO18 4.9 18.9 1.0

Reference:

H.Ngo, N.Kimmich, R.Harris, D.Niks, L.Blumenstein, V.Kulik, T.R.Barends, I.Schlichting, M.F.Dunn. Allosteric Regulation of Substrate Channeling in Tryptophan Synthase: Modulation of the L-Serine Reaction in Stage I of the Beta-Reaction By Alpha- Site Ligands. Biochemistry V. 46 7740 2007.
ISSN: ISSN 0006-2960
PubMed: 17559232
DOI: 10.1021/BI7003872
Page generated: Wed Jul 31 13:58:28 2024

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