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Fluorine in PDB 2akz: Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex

Enzymatic activity of Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex

All present enzymatic activity of Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex:
4.2.1.11;

Protein crystallography data

The structure of Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex, PDB code: 2akz was solved by J.Qin, G.Chai, J.M.Brewer, L.L.Lovelace, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.36
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 109.007, 118.515, 67.189, 90.00, 90.00, 90.00
R / Rfree (%) 11.2 / 14.4

Other elements in 2akz:

The structure of Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex (pdb code 2akz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex, PDB code: 2akz:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 2akz

Go back to Fluorine Binding Sites List in 2akz
Fluorine binding site 1 out of 4 in the Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F444

b:10.2
occ:1.00
 MG A:MG440 1.9 11.4 1.0
MG A:MG441 2.0 10.5 1.0
F A:F445 2.6 14.4 1.0
O A:HOH462 2.7 10.4 1.0
NE2 A:GLN165 2.8 11.3 1.0
O A:HOH461 2.9 10.5 1.0
OD1 A:ASP317 2.9 12.0 1.0
O1 A:PO4442 3.0 9.6 1.0
O A:HOH463 3.0 10.0 1.0
OG A:SER39 3.0 10.1 1.0
OD1 A:ASP244 3.1 13.9 1.0
O4 A:PO4442 3.1 10.7 1.0
P A:PO4442 3.6 9.0 1.0
CD A:GLN165 3.7 9.3 1.0
NZ A:LYS342 3.7 13.3 1.0
OE1 A:GLN165 3.8 10.9 1.0
O A:SER39 4.0 10.5 1.0
OE1 A:GLU292 4.0 15.0 1.0
CG A:ASP244 4.1 14.4 1.0
CG A:ASP317 4.2 9.9 1.0
CB A:SER39 4.2 10.2 1.0
CB A:ALA246 4.4 12.4 1.0
OD2 A:ASP244 4.4 11.8 1.0
OE2 A:GLU166 4.5 15.8 1.0
O3 A:PO4442 4.5 10.6 1.0
O2 A:PO4442 4.7 10.2 1.0
O A:HOH527 4.8 19.8 1.0
OD2 A:ASP317 4.9 13.6 1.0
C A:SER39 4.9 9.3 1.0
NZ A:LYS393 4.9 13.2 1.0

Fluorine binding site 2 out of 4 in 2akz

Go back to Fluorine Binding Sites List in 2akz
Fluorine binding site 2 out of 4 in the Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F445

b:14.4
occ:1.00
 MG A:MG440 2.1 11.4 1.0
NZ A:LYS342 2.6 13.3 1.0
F A:F444 2.6 10.2 1.0
NZ A:LYS393 2.8 13.2 1.0
OD1 A:ASP317 2.9 12.0 1.0
OD1 A:ASP244 3.0 13.9 1.0
OE1 A:GLU292 3.0 15.0 1.0
O4 A:PO4442 3.3 10.7 1.0
O A:HOH527 3.3 19.8 1.0
CE A:LYS342 3.5 11.2 1.0
CE A:LYS393 3.5 13.1 1.0
CD2 A:LEU340 3.6 13.3 1.0
OE2 A:GLU166 3.7 15.8 1.0
CG A:ASP317 3.9 9.9 1.0
NE2 A:GLN165 3.9 11.3 1.0
O1 A:PO4442 4.0 9.6 1.0
CD A:GLU292 4.0 12.9 1.0
MG A:MG441 4.2 10.5 1.0
P A:PO4442 4.2 9.0 1.0
O A:HOH461 4.2 10.5 1.0
CG A:ASP244 4.2 14.4 1.0
O A:HOH463 4.2 10.0 1.0
OE2 A:GLU292 4.2 15.2 1.0
CD A:GLU166 4.4 13.6 1.0
OG A:SER369 4.5 11.1 1.0
OD2 A:ASP317 4.5 13.6 1.0
O2 A:PO4442 4.6 10.2 1.0
OE1 A:GLU166 4.7 15.8 1.0
CD A:LYS342 4.8 12.0 1.0
CB A:ASP317 4.9 11.3 1.0
CD A:LYS393 4.9 13.1 1.0
OD2 A:ASP244 5.0 11.8 1.0

Fluorine binding site 3 out of 4 in 2akz

Go back to Fluorine Binding Sites List in 2akz
Fluorine binding site 3 out of 4 in the Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1444

b:9.7
occ:1.00
 MG B:MG1441 1.9 9.2 1.0
MG B:MG1440 2.0 9.7 1.0
F B:F1445 2.6 13.9 1.0
O B:HOH1447 2.7 10.2 1.0
O B:HOH1446 2.8 10.3 1.0
NE2 B:GLN1165 2.9 10.8 1.0
OD1 B:ASP1317 2.9 11.6 1.0
OG B:SER1039 2.9 8.7 1.0
O1 B:PO41442 3.0 9.3 1.0
O B:HOH1448 3.0 8.7 1.0
OD1 B:ASP1244 3.1 13.8 1.0
O4 B:PO41442 3.1 10.9 1.0
P B:PO41442 3.6 8.8 1.0
CD B:GLN1165 3.7 9.8 1.0
NZ B:LYS1342 3.7 13.0 1.0
OE1 B:GLN1165 3.8 11.0 1.0
O B:SER1039 3.9 9.2 1.0
OE1 B:GLU1292 4.0 14.4 1.0
CG B:ASP1317 4.1 9.7 1.0
CB B:SER1039 4.1 9.1 1.0
CG B:ASP1244 4.1 11.0 1.0
CB B:ALA1246 4.3 9.9 1.0
OD2 B:ASP1244 4.4 10.2 1.0
OE2 B:GLU1166 4.5 14.3 1.0
O3 B:PO41442 4.5 10.4 1.0
O2 B:PO41442 4.7 9.1 1.0
OD2 B:ASP1317 4.8 10.7 1.0
O B:HOH151 4.8 18.9 1.0
C B:SER1039 4.9 9.2 1.0
NZ B:LYS1393 5.0 15.2 1.0
OD2 B:ASP1318 5.0 12.0 1.0

Fluorine binding site 4 out of 4 in 2akz

Go back to Fluorine Binding Sites List in 2akz
Fluorine binding site 4 out of 4 in the Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1445

b:13.9
occ:1.00
 MG B:MG1440 2.0 9.7 1.0
F B:F1444 2.6 9.7 1.0
NZ B:LYS1342 2.6 13.0 1.0
NZ B:LYS1393 2.8 15.2 1.0
OD1 B:ASP1317 2.9 11.6 1.0
OD1 B:ASP1244 3.0 13.8 1.0
OE1 B:GLU1292 3.0 14.4 1.0
O4 B:PO41442 3.3 10.9 1.0
O B:HOH151 3.4 18.9 1.0
CE B:LYS1393 3.5 14.0 1.0
CE B:LYS1342 3.5 12.3 1.0
OE2 B:GLU1166 3.6 14.3 1.0
CD2 B:LEU1340 3.7 12.8 1.0
CG B:ASP1317 3.8 9.7 1.0
NE2 B:GLN1165 3.9 10.8 1.0
CD B:GLU1292 4.0 12.9 1.0
O1 B:PO41442 4.0 9.3 1.0
O B:HOH1446 4.1 10.3 1.0
MG B:MG1441 4.1 9.2 1.0
CG B:ASP1244 4.1 11.0 1.0
O B:HOH1448 4.2 8.7 1.0
P B:PO41442 4.2 8.8 1.0
OE2 B:GLU1292 4.2 14.4 1.0
OD2 B:ASP1317 4.4 10.7 1.0
CD B:GLU1166 4.4 13.6 1.0
OG B:SER1369 4.5 10.0 1.0
OE1 B:GLU1166 4.7 14.4 1.0
O2 B:PO41442 4.7 9.1 1.0
CB B:ASP1317 4.8 10.8 1.0
CD B:LYS1342 4.8 11.4 1.0
OD2 B:ASP1244 4.9 10.2 1.0
CD B:LYS1393 4.9 12.3 1.0
CB B:ASP1244 5.0 11.0 1.0

Reference:

J.Qin, G.Chai, J.M.Brewer, L.L.Lovelace, L.Lebioda. Fluoride Inhibition of Enolase: Crystal Structure and Thermodynamics Biochemistry V. 45 793 2006.
ISSN: ISSN 0006-2960
PubMed: 16411755
DOI: 10.1021/BI051558S
Page generated: Wed Jul 31 13:44:09 2024

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