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Fluorine in PDB 4dlc: Crystal Structure of Trypanosoma Brucei Dutpase with Dump, MGF3- Transition State Analogue, and MG2+

Enzymatic activity of Crystal Structure of Trypanosoma Brucei Dutpase with Dump, MGF3- Transition State Analogue, and MG2+

All present enzymatic activity of Crystal Structure of Trypanosoma Brucei Dutpase with Dump, MGF3- Transition State Analogue, and MG2+:
3.6.1.23;

Protein crystallography data

The structure of Crystal Structure of Trypanosoma Brucei Dutpase with Dump, MGF3- Transition State Analogue, and MG2+, PDB code: 4dlc 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) 48.28 / 1.76
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 68.280, 68.280, 123.660, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 19.4

Other elements in 4dlc:

The structure of Crystal Structure of Trypanosoma Brucei Dutpase with Dump, MGF3- Transition State Analogue, and MG2+ also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Trypanosoma Brucei Dutpase with Dump, MGF3- Transition State Analogue, and MG2+ (pdb code 4dlc). 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, MGF3- Transition State Analogue, and MG2+, PDB code: 4dlc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4dlc

Go back to Fluorine Binding Sites List in 4dlc
Fluorine binding site 1 out of 3 in the Crystal Structure of Trypanosoma Brucei Dutpase with Dump, MGF3- Transition State Analogue, and MG2+


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, MGF3- Transition State Analogue, and MG2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:28.8
occ:1.00
F1 A:MGF302 0.0 28.8 1.0
MG A:MGF302 1.7 31.2 1.0
O A:HOH405 2.6 24.7 1.0
NZ A:LYS208 2.7 18.3 1.0
OP1 A:UMP301 2.8 38.7 1.0
OD1 A:ASN235 2.9 21.7 1.0
NH2 A:ARG215 2.9 19.1 1.0
F2 A:MGF302 2.9 36.9 1.0
F3 A:MGF302 3.1 28.5 1.0
NH1 A:ARG215 3.1 19.5 1.0
CZ A:ARG215 3.5 17.1 1.0
CE A:LYS208 3.5 18.8 1.0
CG A:ASN235 3.7 22.1 1.0
ND2 A:ASN235 3.7 16.4 1.0
OD2 A:ASP79 3.7 19.2 1.0
MG A:MG304 4.0 18.2 1.0
P A:UMP301 4.1 0.9 1.0
NZ A:LYS227 4.2 29.5 1.0
O A:HOH404 4.2 32.5 1.0
OD1 A:ASP79 4.5 16.8 1.0
MG A:MG305 4.6 27.1 1.0
O5' A:UMP301 4.6 26.9 1.0
CG A:ASP79 4.6 19.2 1.0
C5' A:UMP301 4.7 20.8 1.0
NE A:ARG215 4.8 17.2 1.0
O A:HOH402 4.8 24.3 1.0
CG2 A:ILE75 4.8 17.7 1.0
CD A:LYS227 4.8 45.5 1.0
OP2 A:UMP301 4.8 41.7 1.0
CE A:LYS227 4.9 34.9 1.0
CD A:LYS208 4.9 16.0 1.0
OE2 A:GLU233 4.9 31.2 1.0

Fluorine binding site 2 out of 3 in 4dlc

Go back to Fluorine Binding Sites List in 4dlc
Fluorine binding site 2 out of 3 in the Crystal Structure of Trypanosoma Brucei Dutpase with Dump, MGF3- Transition State Analogue, and MG2+


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, MGF3- Transition State Analogue, and MG2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:36.9
occ:1.00
F2 A:MGF302 0.0 36.9 1.0
MG A:MGF302 1.8 31.2 1.0
O A:HOH404 2.3 32.5 1.0
NZ A:LYS227 2.4 29.5 1.0
OP1 A:UMP301 2.5 38.7 1.0
O A:HOH406 2.6 37.3 1.0
O A:HOH405 2.9 24.7 1.0
F1 A:MGF302 2.9 28.8 1.0
F3 A:MGF302 3.1 28.5 1.0
CE A:LYS227 3.6 34.9 1.0
MG A:MG305 3.7 27.1 1.0
CD A:LYS227 3.8 45.5 1.0
P A:UMP301 3.8 0.9 1.0
MG A:MG303 3.9 32.2 1.0
OE1 A:GLU51 4.0 29.1 1.0
OP2 A:UMP301 4.1 41.7 1.0
MG A:MG304 4.2 18.2 1.0
NH2 A:ARG215 4.3 19.1 1.0
OH A:TYR220 4.3 25.1 1.0
OP3 A:UMP301 4.4 30.5 1.0
NH1 A:ARG215 4.6 19.5 1.0
OD1 A:ASN235 4.6 21.7 1.0
O A:HOH402 4.7 24.3 1.0
CD A:GLU51 4.7 49.5 1.0
OE2 A:GLU51 4.8 47.7 1.0
OE2 A:GLU233 4.9 31.2 1.0
CZ A:ARG215 4.9 17.1 1.0

Fluorine binding site 3 out of 3 in 4dlc

Go back to Fluorine Binding Sites List in 4dlc
Fluorine binding site 3 out of 3 in the Crystal Structure of Trypanosoma Brucei Dutpase with Dump, MGF3- Transition State Analogue, and MG2+


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, MGF3- Transition State Analogue, and MG2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:28.5
occ:1.00
F3 A:MGF302 0.0 28.5 1.0
MG A:MGF302 1.8 31.2 1.0
MG A:MG304 1.9 18.2 1.0
MG A:MG303 2.2 32.2 1.0
O A:HOH405 2.4 24.7 1.0
OP1 A:UMP301 2.6 38.7 1.0
OP2 A:UMP301 2.7 41.7 1.0
OD2 A:ASP79 2.9 19.2 1.0
OE1 A:GLU48 3.0 21.6 1.0
P A:UMP301 3.0 0.9 1.0
OE1 A:GLU51 3.0 29.1 1.0
F2 A:MGF302 3.1 36.9 1.0
F1 A:MGF302 3.1 28.8 1.0
OE2 A:GLU48 3.1 24.6 1.0
O A:HOH406 3.2 37.3 1.0
CD A:GLU48 3.4 22.2 1.0
C5' A:UMP301 3.6 20.8 1.0
OE2 A:GLU51 3.6 47.7 1.0
CD A:GLU51 3.7 49.5 1.0
CG A:ASP79 3.8 19.2 1.0
O5' A:UMP301 3.8 26.9 1.0
OE1 A:GLU76 3.9 21.2 1.0
MG A:MG305 4.1 27.1 1.0
OP3 A:UMP301 4.3 30.5 1.0
OD1 A:ASP79 4.5 16.8 1.0
NZ A:LYS208 4.5 18.3 1.0
O A:HOH404 4.5 32.5 1.0
CB A:ASP79 4.6 15.7 1.0
O A:HOH403 4.7 30.3 1.0
C4' A:UMP301 4.8 18.9 1.0
CD A:GLU76 4.9 21.2 1.0
CG A:GLU48 4.9 22.0 1.0
OE2 A:GLU76 5.0 21.6 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 01:02:12 2024

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