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Fluorine in PDB 5u12: E. Coli Dihydropteroate Synthase Complexed with An 8-Mercaptoguanine Derivative: 2-Azanyl-8-[(2-Fluorophenyl)Methylsulfanyl]-1,9- Dihydropurin-6-One

Enzymatic activity of E. Coli Dihydropteroate Synthase Complexed with An 8-Mercaptoguanine Derivative: 2-Azanyl-8-[(2-Fluorophenyl)Methylsulfanyl]-1,9- Dihydropurin-6-One

All present enzymatic activity of E. Coli Dihydropteroate Synthase Complexed with An 8-Mercaptoguanine Derivative: 2-Azanyl-8-[(2-Fluorophenyl)Methylsulfanyl]-1,9- Dihydropurin-6-One:
2.5.1.15;

Protein crystallography data

The structure of E. Coli Dihydropteroate Synthase Complexed with An 8-Mercaptoguanine Derivative: 2-Azanyl-8-[(2-Fluorophenyl)Methylsulfanyl]-1,9- Dihydropurin-6-One, PDB code: 5u12 was solved by M.L.Dennis, T.S.Peat, J.D.Swarbrick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.09 / 1.84
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 95.887, 84.546, 84.145, 90.00, 109.87, 90.00
R / Rfree (%) 18 / 20.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the E. Coli Dihydropteroate Synthase Complexed with An 8-Mercaptoguanine Derivative: 2-Azanyl-8-[(2-Fluorophenyl)Methylsulfanyl]-1,9- Dihydropurin-6-One (pdb code 5u12). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the E. Coli Dihydropteroate Synthase Complexed with An 8-Mercaptoguanine Derivative: 2-Azanyl-8-[(2-Fluorophenyl)Methylsulfanyl]-1,9- Dihydropurin-6-One, PDB code: 5u12:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5u12

Go back to Fluorine Binding Sites List in 5u12
Fluorine binding site 1 out of 2 in the E. Coli Dihydropteroate Synthase Complexed with An 8-Mercaptoguanine Derivative: 2-Azanyl-8-[(2-Fluorophenyl)Methylsulfanyl]-1,9- Dihydropurin-6-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of E. Coli Dihydropteroate Synthase Complexed with An 8-Mercaptoguanine Derivative: 2-Azanyl-8-[(2-Fluorophenyl)Methylsulfanyl]-1,9- Dihydropurin-6-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:58.0
occ:1.00
 F15 A:5RU301 0.0 58.0 1.0
C14 A:5RU301 1.4 58.3 1.0
C13 A:5RU301 2.4 64.3 1.0
C9 A:5RU301 2.4 59.5 1.0
C8 A:5RU301 2.8 56.1 1.0
CZ A:PHE190 3.2 35.9 1.0
CE1 A:PHE190 3.3 32.2 1.0
C12 A:5RU301 3.6 66.1 1.0
C10 A:5RU301 3.6 65.3 1.0
CE2 A:PHE190 3.7 30.4 1.0
O A:THR62 3.9 57.3 1.0
CD1 A:PHE190 4.0 31.5 1.0
C11 A:5RU301 4.1 66.8 1.0
CD2 A:PHE190 4.3 27.5 1.0
O A:GLY189 4.3 32.6 1.0
CG A:PHE190 4.4 32.9 1.0
S7 A:5RU301 4.5 52.9 1.0
CE A:LYS221 4.5 26.6 1.0
NZ A:LYS221 4.7 27.1 1.0
CD A:PRO64 4.7 66.5 1.0
N16 A:5RU301 4.7 34.4 1.0
C A:THR62 4.8 60.7 1.0
CA A:ARG63 4.8 61.2 1.0
C A:GLY189 4.9 31.6 1.0
O A:HOH482 4.9 41.3 1.0
N A:PRO64 5.0 69.5 1.0
C6 A:5RU301 5.0 42.5 1.0

Fluorine binding site 2 out of 2 in 5u12

Go back to Fluorine Binding Sites List in 5u12
Fluorine binding site 2 out of 2 in the E. Coli Dihydropteroate Synthase Complexed with An 8-Mercaptoguanine Derivative: 2-Azanyl-8-[(2-Fluorophenyl)Methylsulfanyl]-1,9- Dihydropurin-6-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of E. Coli Dihydropteroate Synthase Complexed with An 8-Mercaptoguanine Derivative: 2-Azanyl-8-[(2-Fluorophenyl)Methylsulfanyl]-1,9- Dihydropurin-6-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:57.8
occ:1.00
 F15 B:5RU301 0.0 57.8 1.0
C14 B:5RU301 1.4 48.9 1.0
C13 B:5RU301 2.3 46.5 1.0
C9 B:5RU301 2.4 47.6 1.0
O B:HOH524 2.8 38.3 1.0
O B:HOH519 2.9 37.0 1.0
C8 B:5RU301 3.1 31.6 1.0
S7 B:5RU301 3.5 50.5 1.0
C12 B:5RU301 3.6 41.5 1.0
C10 B:5RU301 3.7 42.2 1.0
O B:HOH487 4.0 36.9 1.0
C11 B:5RU301 4.1 38.0 1.0
O B:HOH465 4.2 21.2 1.0
CE B:LYS221 4.2 25.5 1.0
CG B:LYS221 4.5 20.8 1.0
O B:HOH489 4.5 36.5 1.0
O B:HOH512 4.6 36.7 1.0
CG B:ARG63 4.6 44.3 1.0
C6 B:5RU301 4.8 40.8 1.0
CD B:LYS221 4.9 21.0 1.0
N16 B:5RU301 4.9 33.2 1.0

Reference:

M.L.Dennis, M.D.Lee, J.R.Harjani, M.Ahmed, A.J.Debono, N.P.Pitcher, Z.C.Wang, S.Chhabra, N.Barlow, R.Rahmani, B.Cleary, O.Dolezal, M.Hattarki, L.Aurelio, J.Shonberg, B.Graham, T.S.Peat, J.B.Baell, J.D.Swarbrick. 8-Mercaptoguanine Derivatives As Inhibitors of Dihydropteroate Synthase. Chemistry V. 24 1922 2018.
ISSN: ISSN 1521-3765
PubMed: 29171692
DOI: 10.1002/CHEM.201704730
Page generated: Thu Aug 1 15:30:29 2024

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