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Fluorine in PDB 3ggs: Human Purine Nucleoside Phosphorylase Double Mutant E201Q,N243D Complexed with 2-Fluoro-2'-Deoxyadenosine

Enzymatic activity of Human Purine Nucleoside Phosphorylase Double Mutant E201Q,N243D Complexed with 2-Fluoro-2'-Deoxyadenosine

All present enzymatic activity of Human Purine Nucleoside Phosphorylase Double Mutant E201Q,N243D Complexed with 2-Fluoro-2'-Deoxyadenosine:
2.4.2.1;

Protein crystallography data

The structure of Human Purine Nucleoside Phosphorylase Double Mutant E201Q,N243D Complexed with 2-Fluoro-2'-Deoxyadenosine, PDB code: 3ggs was solved by M.R.Sawaya, S.Afshar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.52
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 71.240, 130.646, 149.433, 90.00, 90.00, 90.00
R / Rfree (%) 21.2 / 25.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Purine Nucleoside Phosphorylase Double Mutant E201Q,N243D Complexed with 2-Fluoro-2'-Deoxyadenosine (pdb code 3ggs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Human Purine Nucleoside Phosphorylase Double Mutant E201Q,N243D Complexed with 2-Fluoro-2'-Deoxyadenosine, PDB code: 3ggs:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3ggs

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Fluorine binding site 1 out of 4 in the Human Purine Nucleoside Phosphorylase Double Mutant E201Q,N243D Complexed with 2-Fluoro-2'-Deoxyadenosine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Purine Nucleoside Phosphorylase Double Mutant E201Q,N243D Complexed with 2-Fluoro-2'-Deoxyadenosine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F300

b:60.7
occ:1.00
 F A:2FD300 0.0 60.7 1.0
C2 A:2FD300 1.3 60.0 1.0
N3 A:2FD300 2.3 61.9 1.0
N1 A:2FD300 2.3 58.4 1.0
CE A:MET219 2.9 41.1 1.0
CG A:MET219 3.0 42.4 1.0
C4 A:2FD300 3.6 63.1 1.0
C6 A:2FD300 3.6 60.0 1.0
CA A:GLY218 3.6 37.0 1.0
CG2 A:VAL195 3.6 37.0 1.0
C A:GLY218 3.7 38.2 1.0
SD A:MET219 3.8 43.4 1.0
CG2 A:VAL217 4.0 38.2 1.0
N A:MET219 4.0 40.6 1.0
C5 A:2FD300 4.1 61.8 1.0
NE2 A:GLN201 4.1 56.7 1.0
N A:GLY218 4.1 35.8 1.0
O A:GLY218 4.2 39.3 1.0
CB A:MET219 4.3 41.7 1.0
CE1 A:PHE200 4.5 47.2 1.0
C A:VAL217 4.6 39.3 1.0
CA A:MET219 4.6 41.4 1.0
N6 A:2FD300 4.7 59.6 1.0
O A:VAL217 4.7 38.7 1.0
CD1 A:PHE200 4.8 47.8 1.0
N9 A:2FD300 4.8 65.1 1.0
O A:HOH324 4.9 59.7 1.0
CG1 A:VAL217 5.0 35.5 1.0

Fluorine binding site 2 out of 4 in 3ggs

Go back to Fluorine Binding Sites List in 3ggs
Fluorine binding site 2 out of 4 in the Human Purine Nucleoside Phosphorylase Double Mutant E201Q,N243D Complexed with 2-Fluoro-2'-Deoxyadenosine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Purine Nucleoside Phosphorylase Double Mutant E201Q,N243D Complexed with 2-Fluoro-2'-Deoxyadenosine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F300

b:64.1
occ:1.00
 F B:2FD300 0.0 64.1 1.0
C2 B:2FD300 1.3 63.5 1.0
N3 B:2FD300 2.3 63.9 1.0
N1 B:2FD300 2.3 64.0 1.0
CE B:MET219 3.0 40.5 1.0
CG B:MET219 3.4 42.1 1.0
NE2 B:GLN201 3.5 55.4 1.0
C4 B:2FD300 3.6 65.4 1.0
CG2 B:VAL195 3.6 37.8 1.0
C6 B:2FD300 3.6 63.6 1.0
CG2 B:VAL217 3.7 37.6 1.0
CA B:GLY218 3.9 37.8 1.0
SD B:MET219 3.9 42.5 1.0
C B:GLY218 3.9 38.8 1.0
C5 B:2FD300 4.0 64.6 1.0
O B:GLY218 4.1 40.8 1.0
OE1 B:GLN201 4.2 57.0 1.0
CD B:GLN201 4.2 54.6 1.0
N B:GLY218 4.2 37.9 1.0
CE1 B:PHE200 4.4 47.7 1.0
N B:MET219 4.5 40.7 1.0
C B:VAL217 4.5 38.6 1.0
O B:VAL217 4.5 37.8 1.0
CD1 B:PHE200 4.6 47.8 1.0
O5' B:2FD300 4.7 65.4 1.0
N6 B:2FD300 4.7 62.7 1.0
CG1 B:VAL217 4.7 37.0 1.0
CB B:MET219 4.7 41.6 1.0
CB B:VAL217 4.8 39.1 1.0
N9 B:2FD300 4.8 66.6 1.0

Fluorine binding site 3 out of 4 in 3ggs

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Fluorine binding site 3 out of 4 in the Human Purine Nucleoside Phosphorylase Double Mutant E201Q,N243D Complexed with 2-Fluoro-2'-Deoxyadenosine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Purine Nucleoside Phosphorylase Double Mutant E201Q,N243D Complexed with 2-Fluoro-2'-Deoxyadenosine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F300

b:73.0
occ:1.00
 F C:2FD300 0.0 73.0 1.0
C2 C:2FD300 1.3 72.7 1.0
N3 C:2FD300 2.3 74.0 1.0
N1 C:2FD300 2.4 73.0 1.0
NE2 C:GLN201 2.9 56.0 1.0
CE C:MET219 3.2 41.2 1.0
C4 C:2FD300 3.5 75.6 1.0
C6 C:2FD300 3.6 73.7 1.0
CG2 C:VAL217 3.6 37.7 1.0
CG C:MET219 3.9 41.2 1.0
CD C:GLN201 3.9 54.5 1.0
C5 C:2FD300 4.0 74.2 1.0
OE1 C:GLN201 4.2 57.8 1.0
CA C:GLY218 4.3 37.9 1.0
CG1 C:VAL217 4.3 37.2 1.0
SD C:MET219 4.4 41.7 1.0
N C:GLY218 4.4 37.2 1.0
C C:GLY218 4.4 38.8 1.0
O C:VAL217 4.4 40.2 1.0
C C:VAL217 4.5 38.2 1.0
CD1 C:PHE200 4.5 47.2 1.0
CB C:VAL217 4.5 38.4 1.0
O C:HOH323 4.6 47.6 1.0
CE1 C:PHE200 4.6 47.2 1.0
CG1 C:VAL195 4.6 43.5 1.0
O C:GLY218 4.7 39.6 1.0
N6 C:2FD300 4.7 73.0 1.0
N9 C:2FD300 4.7 77.9 1.0
C2' C:2FD300 4.7 80.9 1.0
CB C:VAL195 4.7 41.0 1.0
N C:MET219 4.9 40.2 1.0

Fluorine binding site 4 out of 4 in 3ggs

Go back to Fluorine Binding Sites List in 3ggs
Fluorine binding site 4 out of 4 in the Human Purine Nucleoside Phosphorylase Double Mutant E201Q,N243D Complexed with 2-Fluoro-2'-Deoxyadenosine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Purine Nucleoside Phosphorylase Double Mutant E201Q,N243D Complexed with 2-Fluoro-2'-Deoxyadenosine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F301

b:86.1
occ:1.00
 F C:2FD301 0.0 86.1 1.0
C2 C:2FD301 1.3 85.2 1.0
N3 C:2FD301 2.3 84.5 1.0
N1 C:2FD301 2.3 84.3 1.0
C4 C:2FD301 3.6 84.9 1.0
C6 C:2FD301 3.6 83.8 1.0
C5 C:2FD301 4.1 84.3 1.0
N6 C:2FD301 4.7 83.0 1.0
N9 C:2FD301 4.8 85.7 1.0
NZ C:LYS22 4.8 64.1 1.0
CZ C:PHE72 4.8 39.2 1.0
C2' C:2FD301 4.9 89.4 1.0
C3' C:2FD301 5.0 90.4 1.0

Reference:

S.Afshar, M.R.Sawaya, S.L.Morrison. Structure of A Mutant Human Purine Nucleoside Phosphorylase with the Prodrug, 2-Fluoro-2'-Deoxyadenosine and the Cytotoxic Drug, 2-Fluoroadenine. Protein Sci. V. 18 1107 2009.
ISSN: ISSN 0961-8368
PubMed: 19388075
DOI: 10.1002/PRO.91
Page generated: Wed Jul 31 18:52:35 2024

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