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Fluorine in PDB 4dl8: Crystal Structure of Trypanosoma Brucei Dutpase with Dump, Planar [ALF3-OPO3] Transition State Analogue, MG2+, and Na+

Enzymatic activity of Crystal Structure of Trypanosoma Brucei Dutpase with Dump, Planar [ALF3-OPO3] Transition State Analogue, MG2+, and Na+

All present enzymatic activity of Crystal Structure of Trypanosoma Brucei Dutpase with Dump, Planar [ALF3-OPO3] Transition State Analogue, MG2+, and Na+:
3.6.1.23;

Protein crystallography data

The structure of Crystal Structure of Trypanosoma Brucei Dutpase with Dump, Planar [ALF3-OPO3] Transition State Analogue, MG2+, and Na+, PDB code: 4dl8 was solved by G.R.Hemsworth, D.Gonzalez-Pacanowska, K.S.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.20 / 1.70
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 68.590, 68.590, 123.759, 90.00, 90.00, 90.00
R / Rfree (%) 16.7 / 19.4

Other elements in 4dl8:

The structure of Crystal Structure of Trypanosoma Brucei Dutpase with Dump, Planar [ALF3-OPO3] Transition State Analogue, MG2+, and Na+ also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Aluminium (Al) 1 atom
Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Trypanosoma Brucei Dutpase with Dump, Planar [ALF3-OPO3] Transition State Analogue, MG2+, and Na+ (pdb code 4dl8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Trypanosoma Brucei Dutpase with Dump, Planar [ALF3-OPO3] Transition State Analogue, MG2+, and Na+, PDB code: 4dl8:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4dl8

Go back to Fluorine Binding Sites List in 4dl8
Fluorine binding site 1 out of 3 in the Crystal Structure of Trypanosoma Brucei Dutpase with Dump, Planar [ALF3-OPO3] Transition State Analogue, MG2+, and Na+


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 Trypanosoma Brucei Dutpase with Dump, Planar [ALF3-OPO3] Transition State Analogue, MG2+, and Na+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:22.6
occ:1.00
F1 A:AF3302 0.0 22.6 1.0
AL A:AF3302 1.8 24.3 1.0
F2 A:AF3302 2.5 24.8 1.0
OP1 A:UMP301 2.5 16.1 1.0
NZ A:LYS208 2.6 15.4 1.0
O A:HOH401 2.7 16.9 1.0
F3 A:AF3302 2.7 19.4 1.0
NH1 A:ARG215 3.1 17.7 1.0
OD2 A:ASP79 3.2 17.0 1.0
C5' A:UMP301 3.3 15.7 1.0
O5' A:UMP301 3.4 16.4 1.0
CE A:LYS208 3.4 17.4 1.0
P A:UMP301 3.5 17.5 1.0
MG A:MG305 3.5 18.3 1.0
O1 A:PO4303 3.7 27.6 1.0
NH2 A:ARG215 3.7 18.2 1.0
CG A:ASP79 3.8 22.5 1.0
OD1 A:ASP79 3.8 16.5 1.0
CZ A:ARG215 3.9 17.6 1.0
ND2 A:ASN235 4.1 16.3 1.0
OP2 A:UMP301 4.1 17.4 1.0
C4' A:UMP301 4.1 14.3 1.0
OD1 A:ASN235 4.4 20.0 1.0
MG A:MG304 4.5 18.9 1.0
NZ A:LYS227 4.7 32.7 1.0
CG A:ASN235 4.7 20.6 1.0
OP3 A:UMP301 4.7 17.8 1.0
O3' A:UMP301 4.7 12.5 1.0
C3' A:UMP301 4.8 14.6 1.0
OE1 A:GLU48 4.8 17.3 1.0
NA A:NA306 4.8 20.6 1.0
CD A:LYS208 4.8 17.8 1.0
P A:PO4303 4.9 31.1 1.0
OE1 A:GLU51 4.9 22.4 1.0
O A:HOH405 5.0 15.5 1.0

Fluorine binding site 2 out of 3 in 4dl8

Go back to Fluorine Binding Sites List in 4dl8
Fluorine binding site 2 out of 3 in the Crystal Structure of Trypanosoma Brucei Dutpase with Dump, Planar [ALF3-OPO3] Transition State Analogue, MG2+, and Na+


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 Trypanosoma Brucei Dutpase with Dump, Planar [ALF3-OPO3] Transition State Analogue, MG2+, and Na+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:24.8
occ:1.00
F2 A:AF3302 0.0 24.8 1.0
AL A:AF3302 1.8 24.3 1.0
F1 A:AF3302 2.5 22.6 1.0
O1 A:PO4303 2.6 27.6 1.0
NZ A:LYS227 2.7 32.7 1.0
OP1 A:UMP301 2.7 16.1 1.0
NH2 A:ARG215 2.7 18.2 1.0
O A:HOH401 2.8 16.9 1.0
O A:HOH485 3.0 41.8 1.0
ND2 A:ASN235 3.1 16.3 1.0
NH1 A:ARG215 3.4 17.7 1.0
CZ A:ARG215 3.5 17.6 1.0
CD A:LYS227 3.6 34.1 1.0
CE A:LYS227 3.6 34.4 1.0
F3 A:AF3302 3.7 19.4 1.0
P A:PO4303 3.9 31.1 1.0
NA A:NA306 4.0 20.6 1.0
O4 A:PO4303 4.2 30.5 1.0
CG A:ASN235 4.2 20.6 1.0
P A:UMP301 4.2 17.5 1.0
OE1 A:GLU233 4.2 27.5 1.0
NZ A:LYS208 4.3 15.4 1.0
OD1 A:ASN235 4.5 20.0 1.0
MG A:MG305 4.5 18.3 1.0
O A:HOH403 4.6 23.5 1.0
OH A:TYR220 4.6 19.8 1.0
OD2 A:ASP234 4.7 16.9 1.0
O2 A:PO4303 4.8 24.7 1.0
NE A:ARG215 4.8 16.8 1.0
O5' A:UMP301 4.9 16.4 1.0
O3 A:PO4303 4.9 30.3 1.0
OP3 A:UMP301 5.0 17.8 1.0
OP2 A:UMP301 5.0 17.4 1.0
CG A:LYS227 5.0 84.1 1.0

Fluorine binding site 3 out of 3 in 4dl8

Go back to Fluorine Binding Sites List in 4dl8
Fluorine binding site 3 out of 3 in the Crystal Structure of Trypanosoma Brucei Dutpase with Dump, Planar [ALF3-OPO3] Transition State Analogue, MG2+, and Na+


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 Trypanosoma Brucei Dutpase with Dump, Planar [ALF3-OPO3] Transition State Analogue, MG2+, and Na+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:19.4
occ:1.00
F3 A:AF3302 0.0 19.4 1.0
AL A:AF3302 1.9 24.3 1.0
MG A:MG305 2.0 18.3 1.0
MG A:MG304 2.0 18.9 1.0
O A:HOH401 2.5 16.9 1.0
O1 A:PO4303 2.6 27.6 1.0
OP2 A:UMP301 2.7 17.4 1.0
OP1 A:UMP301 2.7 16.1 1.0
F1 A:AF3302 2.7 22.6 1.0
OE1 A:GLU51 2.8 22.4 1.0
OE1 A:GLU48 2.8 17.3 1.0
OE2 A:GLU48 2.8 19.6 1.0
OE2 A:GLU51 3.0 22.7 1.0
O2 A:PO4303 3.1 24.7 1.0
P A:UMP301 3.2 17.5 1.0
OD2 A:ASP79 3.2 17.0 1.0
CD A:GLU48 3.2 18.8 1.0
CD A:GLU51 3.3 23.0 1.0
P A:PO4303 3.4 31.1 1.0
C5' A:UMP301 3.5 15.7 1.0
F2 A:AF3302 3.7 24.8 1.0
O5' A:UMP301 3.8 16.4 1.0
NA A:NA306 3.9 20.6 1.0
OE1 A:GLU76 3.9 22.1 1.0
CG A:ASP79 4.0 22.5 1.0
O A:HOH437 4.2 20.9 1.0
O3 A:PO4303 4.3 30.3 1.0
OP3 A:UMP301 4.6 17.8 1.0
O4 A:PO4303 4.6 30.5 1.0
CG A:GLU48 4.7 17.8 1.0
CB A:ASP79 4.7 15.9 1.0
OD1 A:ASP79 4.8 16.5 1.0
CG A:GLU51 4.8 19.8 1.0
CD A:GLU76 4.9 20.3 1.0
NZ A:LYS208 4.9 15.4 1.0
C4' A:UMP301 4.9 14.3 1.0
OE2 A:GLU76 5.0 20.9 1.0

Reference:

G.R.Hemsworth, D.Gonzalez-Pacanowska, K.S.Wilson. On the Catalytic Mechanism of Dimeric Dutpases. Biochem.J. V. 456 81 2013.
ISSN: ISSN 0264-6021
PubMed: 24001052
DOI: 10.1042/BJ20130796
Page generated: Mon Jul 14 21:13:51 2025

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