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Fluorine in PDB 5qq4: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A, PDB code: 5qq4 was solved by J.K.Petrick, E.R.Nelson, L.Muenzker, T.Krojer, A.Douangamath, J.Brandao-Neto, F.Von Delft, C.Dekker, W.Jahnke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 66.01 / 1.58
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 57.821, 57.821, 396.079, 90.00, 90.00, 120.00
R / Rfree (%) 20.5 / 24.5

Other elements in 5qq4:

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A (pdb code 5qq4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A, PDB code: 5qq4:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 5qq4

Go back to Fluorine Binding Sites List in 5qq4
Fluorine binding site 1 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F405

b:26.3
occ:0.66
 F A:LX7405 0.0 26.3 0.7
C7 A:LX7405 1.4 24.4 0.7
F2 A:LX7405 2.2 24.5 0.7
O A:LX7405 2.2 24.3 0.7
F1 A:LX7405 2.2 21.8 0.7
C2 A:LX7405 2.8 22.9 0.7
C3 A:LX7405 2.9 23.5 0.7
CE A:LYS201 3.2 27.7 0.7
CE1 A:TYR324 3.6 19.2 0.7
OE2 A:GLU244 3.6 24.5 0.7
CD A:GLU244 3.8 23.9 0.7
CG A:LYS201 3.9 23.3 0.7
C1 A:LX7405 4.0 21.2 0.7
CD A:LYS201 4.1 25.8 0.7
C4 A:LX7405 4.2 22.8 0.7
NZ A:LYS201 4.2 29.7 0.7
OH A:TYR324 4.2 18.8 0.7
CG A:GLU244 4.3 24.9 0.7
O A:HOH563 4.3 34.7 0.7
CZ A:TYR324 4.3 18.5 0.7
OE1 A:GLU244 4.4 24.9 0.7
CD1 A:TYR324 4.4 18.8 0.7
O A:HOH691 4.7 44.2 1.0
CB A:GLU244 4.7 22.9 0.7

Fluorine binding site 2 out of 9 in 5qq4

Go back to Fluorine Binding Sites List in 5qq4
Fluorine binding site 2 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F405

b:21.8
occ:0.66
 F1 A:LX7405 0.0 21.8 0.7
C7 A:LX7405 1.3 24.4 0.7
F2 A:LX7405 2.2 24.5 0.7
F A:LX7405 2.2 26.3 0.7
O A:LX7405 2.3 24.3 0.7
C2 A:LX7405 2.6 22.9 0.7
C1 A:LX7405 3.2 21.2 0.7
C3 A:LX7405 3.4 23.5 0.7
CG2 A:VAL248 3.5 20.4 1.0
CE1 A:TYR324 3.5 19.2 0.7
CE2 A:TYR200 3.6 18.6 1.0
CD1 A:TRP276 3.7 22.0 1.0
OH A:TYR324 3.8 18.8 0.7
CZ A:TYR324 3.8 18.5 0.7
CD2 A:TYR200 3.9 17.9 1.0
NE1 A:TRP276 4.2 21.8 1.0
C A:LX7405 4.2 22.9 0.7
CD1 A:TYR324 4.3 18.8 0.7
C4 A:LX7405 4.4 22.8 0.7
C5 A:LX7405 4.7 22.9 0.7
CZ A:TYR200 4.8 17.0 1.0
CE2 A:TYR324 4.8 18.5 0.7
CG A:TRP276 4.8 19.7 1.0
CB A:VAL248 4.8 21.8 1.0
CG A:GLU244 4.9 24.9 0.7

Fluorine binding site 3 out of 9 in 5qq4

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Fluorine binding site 3 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F405

b:24.5
occ:0.66
 F2 A:LX7405 0.0 24.5 0.7
C7 A:LX7405 1.3 24.4 0.7
F A:LX7405 2.2 26.3 0.7
F1 A:LX7405 2.2 21.8 0.7
O A:LX7405 2.2 24.3 0.7
CG A:GLU244 3.3 24.9 0.7
CG A:LYS201 3.3 23.3 0.7
CD2 A:TYR200 3.3 17.9 1.0
CE2 A:TYR200 3.4 18.6 1.0
C2 A:LX7405 3.5 22.9 0.7
CD A:GLU244 3.5 23.9 0.7
OE2 A:GLU244 4.0 24.5 0.7
OE1 A:GLU244 4.0 24.9 0.7
CB A:GLU244 4.0 22.9 0.7
CE A:LYS201 4.1 27.7 0.7
CA A:LYS201 4.2 17.7 0.7
C1 A:LX7405 4.3 21.2 0.7
C3 A:LX7405 4.3 23.5 0.7
CD A:LYS201 4.3 25.8 0.7
CB A:LYS201 4.3 19.9 0.7
N A:LYS201 4.4 17.5 0.7
OH A:TYR324 4.6 18.8 0.7
CG2 A:VAL248 4.6 20.4 1.0
CG A:TYR200 4.6 17.0 1.0
CZ A:TYR200 4.8 17.0 1.0
CA A:GLU244 4.8 21.4 0.7
CE1 A:TYR324 4.9 19.2 0.7
O A:PRO197 4.9 19.4 1.0

Fluorine binding site 4 out of 9 in 5qq4

Go back to Fluorine Binding Sites List in 5qq4
Fluorine binding site 4 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F406

b:36.7
occ:0.78
 F A:LX7406 0.0 36.7 0.8
C7 A:LX7406 1.4 34.4 0.8
F1 A:LX7406 2.2 40.7 0.8
F2 A:LX7406 2.2 36.3 0.8
O A:LX7406 2.2 32.7 0.8
C2 A:LX7406 2.9 35.1 0.8
C1 A:LX7406 3.2 34.5 0.8
CD1 A:PHE210 3.2 23.0 1.0
CE1 A:PHE210 3.3 24.8 1.0
C A:LYS158 3.6 14.1 1.0
CB A:LYS158 3.6 18.1 1.0
O A:LYS158 3.6 14.3 1.0
CG2 A:VAL159 3.7 14.3 1.0
N A:VAL159 3.7 13.8 1.0
C3 A:LX7406 3.9 36.0 0.8
CA A:VAL159 3.9 14.2 1.0
CA A:LYS158 4.2 14.5 1.0
CG A:PHE210 4.3 17.8 1.0
C A:LX7406 4.4 34.5 0.8
CZ A:PHE210 4.4 19.9 1.0
CB A:VAL159 4.4 13.4 1.0
CB A:ALA162 4.5 12.8 1.0
CG A:LYS158 4.8 22.3 1.0
CD2 A:LEU214 4.8 24.2 1.0
O A:LEU155 4.8 12.4 1.0
CB A:PHE210 4.9 14.1 1.0
CD A:LYS158 4.9 31.6 1.0
C4 A:LX7406 4.9 33.8 0.8

Fluorine binding site 5 out of 9 in 5qq4

Go back to Fluorine Binding Sites List in 5qq4
Fluorine binding site 5 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F406

b:40.7
occ:0.78
 F1 A:LX7406 0.0 40.7 0.8
C7 A:LX7406 1.3 34.4 0.8
F2 A:LX7406 2.1 36.3 0.8
O A:LX7406 2.2 32.7 0.8
F A:LX7406 2.2 36.7 0.8
CB A:LYS158 3.3 18.1 1.0
C2 A:LX7406 3.4 35.1 0.8
O A:ACT408 3.5 56.4 0.8
CD1 A:LEU155 3.7 21.1 1.0
O A:HOH738 3.9 40.0 1.0
O A:LEU155 4.0 12.4 1.0
CD A:LYS158 4.0 31.6 1.0
CG2 A:VAL159 4.0 14.3 1.0
O A:HOH724 4.1 34.5 0.8
C3 A:LX7406 4.2 36.0 0.8
CG A:LYS158 4.2 22.3 1.0
C1 A:LX7406 4.3 34.5 0.8
N A:VAL159 4.3 13.8 1.0
C A:ACT408 4.3 55.7 0.8
C A:LYS158 4.4 14.1 1.0
CA A:LYS158 4.4 14.5 1.0
CA A:LEU155 4.5 13.3 1.0
C A:LEU155 4.7 12.8 1.0
NZ A:LYS158 4.7 48.0 1.0
OXT A:ACT408 4.8 49.2 0.8
CE A:LYS158 4.9 36.7 1.0
CG A:LEU155 4.9 17.2 1.0
CD1 A:PHE210 4.9 23.0 1.0
O A:LYS158 5.0 14.3 1.0
CE1 A:PHE210 5.0 24.8 1.0
CA A:VAL159 5.0 14.2 1.0
CD2 A:LEU214 5.0 24.2 1.0

Fluorine binding site 6 out of 9 in 5qq4

Go back to Fluorine Binding Sites List in 5qq4
Fluorine binding site 6 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F406

b:36.3
occ:0.78
 F2 A:LX7406 0.0 36.3 0.8
C7 A:LX7406 1.3 34.4 0.8
F1 A:LX7406 2.1 40.7 0.8
F A:LX7406 2.2 36.7 0.8
O A:LX7406 2.2 32.7 0.8
C2 A:LX7406 2.7 35.1 0.8
C3 A:LX7406 3.0 36.0 0.8
CD2 A:LEU214 3.3 24.2 1.0
O A:ACT408 3.3 56.4 0.8
CE1 A:PHE210 3.4 24.8 1.0
CD1 A:PHE210 3.6 23.0 1.0
C1 A:LX7406 3.8 34.5 0.8
C A:ACT408 4.1 55.7 0.8
C4 A:LX7406 4.2 33.8 0.8
OXT A:ACT408 4.2 49.2 0.8
CG A:LEU214 4.5 17.3 1.0
O A:HOH724 4.5 34.5 0.8
CG2 A:VAL159 4.5 14.3 1.0
O A:HOH558 4.5 44.0 1.0
CZ A:PHE210 4.6 19.9 1.0
CD1 A:LEU155 4.6 21.1 1.0
C A:LX7406 4.8 34.5 0.8
OE2 A:GLU236 4.9 39.9 1.0
CG A:PHE210 4.9 17.8 1.0
C5 A:LX7406 5.0 33.1 0.8

Fluorine binding site 7 out of 9 in 5qq4

Go back to Fluorine Binding Sites List in 5qq4
Fluorine binding site 7 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F407

b:40.3
occ:0.74
 F A:LX7407 0.0 40.3 0.7
C7 A:LX7407 1.3 42.8 0.7
F1 A:LX7407 2.2 42.1 0.7
F2 A:LX7407 2.2 43.7 0.7
O A:LX7407 2.2 37.2 0.7
NH1 A:ARG115 3.2 31.8 1.0
C2 A:LX7407 3.5 34.5 0.7
O A:HOH610 4.0 23.3 1.0
CZ A:ARG115 4.1 26.4 1.0
O A:ARG115 4.2 16.6 1.0
C3 A:LX7407 4.3 34.7 0.7
C1 A:LX7407 4.4 33.7 0.7
NH2 A:ARG115 4.6 25.7 1.0
NE A:ARG115 4.8 22.6 1.0
CB A:ARG115 5.0 14.3 1.0

Fluorine binding site 8 out of 9 in 5qq4

Go back to Fluorine Binding Sites List in 5qq4
Fluorine binding site 8 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F407

b:42.1
occ:0.74
 F1 A:LX7407 0.0 42.1 0.7
C7 A:LX7407 1.3 42.8 0.7
F2 A:LX7407 2.1 43.7 0.7
F A:LX7407 2.2 40.3 0.7
O A:LX7407 2.3 37.2 0.7
C2 A:LX7407 2.8 34.5 0.7
C1 A:LX7407 3.4 33.7 0.7
C3 A:LX7407 3.6 34.7 0.7
NH1 A:ARG115 4.0 31.8 1.0
CG A:PRO111 4.3 25.0 1.0
NH2 A:ARG115 4.5 25.7 1.0
C A:LX7407 4.6 33.9 0.7
CZ A:ARG115 4.6 26.4 1.0
C4 A:LX7407 4.7 35.9 0.7
CB A:PRO111 4.7 21.5 1.0

Fluorine binding site 9 out of 9 in 5qq4

Go back to Fluorine Binding Sites List in 5qq4
Fluorine binding site 9 out of 9 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F407

b:43.7
occ:0.74
 F2 A:LX7407 0.0 43.7 0.7
C7 A:LX7407 1.3 42.8 0.7
F1 A:LX7407 2.1 42.1 0.7
F A:LX7407 2.2 40.3 0.7
O A:LX7407 2.3 37.2 0.7
C2 A:LX7407 3.0 34.5 0.7
NH1 A:ARG115 3.0 31.8 1.0
C3 A:LX7407 3.0 34.7 0.7
CZ A:ARG115 3.1 26.4 1.0
NH2 A:ARG115 3.2 25.7 1.0
CB A:PRO111 3.5 21.5 1.0
O A:ARG115 3.6 16.6 1.0
CB A:ARG115 3.7 14.3 1.0
CG A:PRO111 3.8 25.0 1.0
NE A:ARG115 4.0 22.6 1.0
C1 A:LX7407 4.2 33.7 0.7
C A:ARG115 4.2 15.2 1.0
C4 A:LX7407 4.3 35.9 0.7
O A:HOH610 4.6 23.3 1.0
CA A:ARG115 4.6 14.4 1.0
CA A:PRO111 4.8 20.4 1.0
CD A:ARG115 4.8 20.4 1.0
CG A:ARG115 4.8 18.6 1.0

Reference:

J.K.Petrick, L.Muenzker, F.Von Delft, W.Jahnke. Pandda Analysis Group Deposition - Fpps Screened Against the Dsi Fragment Library To Be Published.
Page generated: Thu Aug 1 13:21:50 2024

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