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:
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: Thu Aug 1 01:02:10 2024
|