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Fluorine in PDB 8v2t: Phosphoheptose Isomerase Gmha From Burkholderia Pseudomallei Bound to Inhibitor MUT148591

Protein crystallography data

The structure of Phosphoheptose Isomerase Gmha From Burkholderia Pseudomallei Bound to Inhibitor MUT148591, PDB code: 8v2t was solved by M.S.Junop, C.Brown, R.Szabla, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.06 / 1.40
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 60.906, 60.906, 92.728, 90, 90, 90
R / Rfree (%) 15.7 / 16.3

Other elements in 8v2t:

The structure of Phosphoheptose Isomerase Gmha From Burkholderia Pseudomallei Bound to Inhibitor MUT148591 also contains other interesting chemical elements:

Sodium (Na) 1 atom
Chlorine (Cl) 1 atom
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Phosphoheptose Isomerase Gmha From Burkholderia Pseudomallei Bound to Inhibitor MUT148591 (pdb code 8v2t). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Phosphoheptose Isomerase Gmha From Burkholderia Pseudomallei Bound to Inhibitor MUT148591, PDB code: 8v2t:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 8v2t

Go back to Fluorine Binding Sites List in 8v2t
Fluorine binding site 1 out of 2 in the Phosphoheptose Isomerase Gmha From Burkholderia Pseudomallei Bound to Inhibitor MUT148591


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Phosphoheptose Isomerase Gmha From Burkholderia Pseudomallei Bound to Inhibitor MUT148591 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:17.6
occ:1.00
F A:XLR201 0.0 17.6 1.0
C01 A:XLR201 1.3 19.6 1.0
F01 A:XLR201 2.2 18.4 1.0
HB2 A:ASN55 2.3 11.2 1.0
C02 A:XLR201 2.4 14.8 1.0
P A:XLR201 2.5 13.5 1.0
C03 A:XLR201 2.7 13.1 1.0
HG A:SER128 2.7 18.2 1.0
O06 A:XLR201 2.8 16.0 1.0
O A:XLR201 2.9 19.7 1.0
O01 A:XLR201 2.9 19.0 1.0
O A:HOH348 3.1 10.6 1.0
CB A:ASN55 3.2 9.3 1.0
HD22 A:ASN55 3.4 13.8 1.0
OG A:SER128 3.4 15.1 1.0
HB3 A:ASN55 3.5 11.2 1.0
O07 A:XLR201 3.7 21.9 1.0
O A:ASN55 3.8 11.2 1.0
ND2 A:ASN55 3.9 11.4 1.0
H A:ASN55 3.9 12.2 1.0
CG A:ASN55 4.0 10.6 1.0
O A:HOH308 4.0 12.4 1.0
C A:ASN55 4.2 10.0 1.0
CA A:ASN55 4.2 9.3 1.0
C04 A:XLR201 4.2 14.2 1.0
N A:ASN55 4.5 10.2 1.0
CB A:SER128 4.5 13.4 1.0
O04 A:XLR201 4.6 14.4 1.0
HA A:SER123 4.6 13.6 1.0
HD21 A:ASN55 4.6 13.8 1.0
HG A:SER123 4.6 13.8 1.0
HB3 A:SER128 4.7 16.1 1.0
HB2 A:SER128 4.7 16.1 1.0
HB2 A:SER58 4.8 13.4 1.0
C05 A:XLR201 4.8 14.5 1.0
H A:THR124 4.9 11.5 1.0
HG1 A:THR124 4.9 16.4 1.0
O05 A:XLR201 4.9 14.0 1.0

Fluorine binding site 2 out of 2 in 8v2t

Go back to Fluorine Binding Sites List in 8v2t
Fluorine binding site 2 out of 2 in the Phosphoheptose Isomerase Gmha From Burkholderia Pseudomallei Bound to Inhibitor MUT148591


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Phosphoheptose Isomerase Gmha From Burkholderia Pseudomallei Bound to Inhibitor MUT148591 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:18.4
occ:1.00
F01 A:XLR201 0.0 18.4 1.0
C01 A:XLR201 1.3 19.6 1.0
F A:XLR201 2.2 17.6 1.0
C02 A:XLR201 2.4 14.8 1.0
P A:XLR201 2.6 13.5 1.0
HG A:SER128 2.7 18.2 1.0
O07 A:XLR201 2.8 21.9 1.0
OG A:SER128 3.0 15.1 1.0
O06 A:XLR201 3.0 16.0 1.0
O A:XLR201 3.1 19.7 1.0
O A:HOH413 3.1 31.8 1.0
C03 A:XLR201 3.2 13.1 1.0
O A:HOH307 3.6 26.0 1.0
O01 A:XLR201 3.8 19.0 1.0
HG A:SER125 4.1 15.3 1.0
HB2 A:ASN55 4.2 11.2 1.0
CB A:SER128 4.4 13.4 1.0
OG A:SER125 4.5 12.7 1.0
C04 A:XLR201 4.5 14.2 1.0
HG A:SER123 4.6 13.8 1.0
O05 A:XLR201 4.6 14.0 1.0
HB3 A:SER125 4.7 16.5 1.0
HB3 A:SER128 4.7 16.1 1.0
HB2 A:SER128 4.8 16.1 1.0
HA A:SER128 4.8 15.6 1.0
O A:HOH348 4.9 10.6 1.0
HD22 A:ASN55 4.9 13.8 1.0
H A:SER125 4.9 13.9 1.0
HG1 A:THR124 4.9 16.4 1.0

Reference:

M.S.Junop, C.Brown. Potentiating Activity of Gmha Inhibitors on Gram-Negative Bacteria To Be Published.
Page generated: Thu Dec 28 05:19:11 2023

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