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Fluorine in PDB 1he1: Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac

Protein crystallography data

The structure of Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac, PDB code: 1he1 was solved by M.Wurtele, E.Wolf, K.J.Pederson, G.Buchwald, M.R.Ahmadian, J.T.Barbieri, A.Wittinghofer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.92 / 2.0
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.025, 125.087, 136.284, 90.00, 90.00, 90.00
R / Rfree (%) 17.5 / 22.4

Other elements in 1he1:

The structure of Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac also contains other interesting chemical elements:

Nickel (Ni) 5 atoms
Magnesium (Mg) 2 atoms
Aluminium (Al) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac (pdb code 1he1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac, PDB code: 1he1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1he1

Go back to Fluorine Binding Sites List in 1he1
Fluorine binding site 1 out of 6 in the Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac


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 the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:16.4
occ:1.00
F1 C:AF3201 0.0 16.4 1.0
AL C:AF3201 1.9 16.0 1.0
O3B C:GDP200 2.7 14.6 1.0
NE2 C:GLN61 2.7 13.7 1.0
O C:HOH2050 2.7 14.1 1.0
NE A:ARG146 2.8 13.8 1.0
O C:HOH2026 2.8 13.4 1.0
F2 C:AF3201 3.1 13.6 1.0
F3 C:AF3201 3.2 15.1 1.0
NH2 A:ARG146 3.4 10.8 1.0
CZ A:ARG146 3.4 14.4 1.0
CA C:GLY12 3.5 13.6 1.0
N C:ALA13 3.6 13.3 1.0
CD C:GLN61 3.6 17.7 1.0
OE1 C:GLN61 3.7 16.5 1.0
CD A:ARG146 3.7 14.2 1.0
C C:GLY12 3.9 14.7 1.0
CG A:ARG146 4.2 12.5 1.0
PB C:GDP200 4.3 14.7 1.0
OG1 A:THR150 4.5 15.7 1.0
CA C:ALA13 4.6 13.2 1.0
NH1 A:ARG146 4.7 13.0 1.0
OH C:TYR32 4.7 14.4 1.0
N C:GLY12 4.8 15.1 1.0
O2B C:GDP200 4.8 13.2 1.0
O A:GLY141 4.9 15.1 1.0
O3A C:GDP200 4.9 14.4 1.0
MG C:MG202 5.0 15.2 1.0
N C:GLY60 5.0 16.5 1.0

Fluorine binding site 2 out of 6 in 1he1

Go back to Fluorine Binding Sites List in 1he1
Fluorine binding site 2 out of 6 in the Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac


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 the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:13.6
occ:1.00
F2 C:AF3201 0.0 13.6 1.0
AL C:AF3201 1.9 16.0 1.0
NZ C:LYS16 2.5 11.5 1.0
N C:GLY60 2.7 16.5 1.0
O C:HOH2050 2.9 14.1 1.0
O3B C:GDP200 2.9 14.6 1.0
F1 C:AF3201 3.1 16.4 1.0
F3 C:AF3201 3.2 15.1 1.0
CE C:LYS16 3.3 12.2 1.0
CA C:GLY12 3.3 13.6 1.0
CA C:GLY60 3.4 17.0 1.0
O C:THR58 3.6 17.5 1.0
C C:ALA59 3.7 17.2 1.0
CA C:ALA59 3.8 16.7 1.0
PB C:GDP200 3.9 14.7 1.0
N C:GLY12 3.9 15.1 1.0
O C:HOH2047 4.0 13.3 1.0
O1B C:GDP200 4.0 15.7 1.0
O C:ASP11 4.1 14.4 1.0
OE1 C:GLN61 4.2 16.5 1.0
N C:ALA13 4.3 13.3 1.0
C C:ASP11 4.3 14.6 1.0
O2B C:GDP200 4.3 13.2 1.0
O C:GLY10 4.3 15.8 1.0
C C:GLY12 4.3 14.7 1.0
NE2 C:GLN61 4.4 13.7 1.0
C C:GLY60 4.5 16.6 1.0
C C:THR58 4.5 16.5 1.0
MG C:MG202 4.5 15.2 1.0
CD C:GLN61 4.6 17.7 1.0
N C:GLN61 4.6 16.3 1.0
N C:ALA59 4.7 16.5 1.0
CD C:LYS16 4.7 12.3 1.0
O C:ALA59 4.8 19.9 1.0
CB C:ALA59 5.0 15.1 1.0

Fluorine binding site 3 out of 6 in 1he1

Go back to Fluorine Binding Sites List in 1he1
Fluorine binding site 3 out of 6 in the Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac


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 the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:15.1
occ:1.00
F3 C:AF3201 0.0 15.1 1.0
AL C:AF3201 1.7 16.0 1.0
MG C:MG202 2.0 15.2 1.0
O3B C:GDP200 2.8 14.6 1.0
O C:HOH2050 2.8 14.1 1.0
O C:HOH2047 2.9 13.3 1.0
OG1 C:THR35 2.9 14.7 1.0
O2B C:GDP200 2.9 13.2 1.0
CB C:THR35 2.9 16.4 1.0
O C:HOH2224 3.0 16.6 1.0
F1 C:AF3201 3.2 16.4 1.0
F2 C:AF3201 3.2 13.6 1.0
N C:THR35 3.3 14.9 1.0
PB C:GDP200 3.5 14.7 1.0
O C:HOH2026 3.5 13.4 1.0
CA C:THR35 3.6 15.9 1.0
O C:THR35 3.9 16.1 1.0
OG1 C:THR17 4.0 14.0 1.0
O C:THR58 4.1 17.5 1.0
C C:THR35 4.2 16.7 1.0
CG2 C:THR35 4.3 17.6 1.0
NH2 A:ARG146 4.4 10.8 1.0
C C:PRO34 4.4 15.0 1.0
O1B C:GDP200 4.5 15.7 1.0
O3A C:GDP200 4.6 14.4 1.0
NZ C:LYS16 4.7 11.5 1.0
O2A C:GDP200 4.8 13.2 1.0
CA C:PRO34 4.9 13.8 1.0
O C:ILE33 4.9 13.2 1.0
CA C:ALA59 5.0 16.7 1.0

Fluorine binding site 4 out of 6 in 1he1

Go back to Fluorine Binding Sites List in 1he1
Fluorine binding site 4 out of 6 in the Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F201

b:15.1
occ:1.00
F1 D:AF3201 0.0 15.1 1.0
AL D:AF3201 1.8 13.6 1.0
MG D:MG202 1.9 13.8 1.0
O3B D:GDP200 2.8 9.6 1.0
O D:HOH2046 2.8 12.4 1.0
O D:HOH2224 2.8 10.3 1.0
OG1 D:THR35 2.9 12.3 1.0
O D:HOH2049 2.9 15.2 1.0
O2B D:GDP200 2.9 14.0 1.0
CB D:THR35 2.9 14.8 1.0
F2 D:AF3201 3.2 15.1 1.0
N D:THR35 3.3 14.7 1.0
F3 D:AF3201 3.3 14.5 1.0
PB D:GDP200 3.5 14.3 1.0
O D:HOH2025 3.5 15.0 1.0
CA D:THR35 3.6 13.6 1.0
O D:THR35 3.9 13.7 1.0
OG1 D:THR17 4.0 14.5 1.0
O D:THR58 4.2 16.1 1.0
C D:THR35 4.3 15.6 1.0
CG2 D:THR35 4.3 15.0 1.0
NH2 B:ARG146 4.3 11.8 1.0
C D:PRO34 4.4 15.2 1.0
O1B D:GDP200 4.5 13.4 1.0
O3A D:GDP200 4.6 13.2 1.0
O2A D:GDP200 4.7 14.2 1.0
NZ D:LYS16 4.8 11.9 1.0
O D:ILE33 4.8 14.7 1.0
CA D:PRO34 4.8 15.4 1.0
CB D:THR17 5.0 13.8 1.0

Fluorine binding site 5 out of 6 in 1he1

Go back to Fluorine Binding Sites List in 1he1
Fluorine binding site 5 out of 6 in the Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F201

b:15.1
occ:1.00
F2 D:AF3201 0.0 15.1 1.0
AL D:AF3201 1.9 13.6 1.0
O D:HOH2025 2.6 15.0 1.0
O D:HOH2049 2.7 15.2 1.0
NE B:ARG146 2.7 13.6 1.0
O3B D:GDP200 2.8 9.6 1.0
NE2 D:GLN61 2.8 13.8 1.0
F3 D:AF3201 3.1 14.5 1.0
F1 D:AF3201 3.2 15.1 1.0
NH2 B:ARG146 3.3 11.8 1.0
CZ B:ARG146 3.4 13.7 1.0
CA D:GLY12 3.6 13.9 1.0
CD B:ARG146 3.7 12.7 1.0
N D:ALA13 3.7 12.4 1.0
CD D:GLN61 3.7 16.6 1.0
OE1 D:GLN61 3.8 13.9 1.0
CG B:ARG146 4.1 14.1 1.0
C D:GLY12 4.1 13.0 1.0
PB D:GDP200 4.3 14.3 1.0
OG1 B:THR150 4.4 16.2 1.0
OH D:TYR32 4.6 16.3 1.0
NH1 B:ARG146 4.7 10.8 1.0
CA D:ALA13 4.7 12.2 1.0
O2B D:GDP200 4.8 14.0 1.0
O B:GLY141 4.9 17.0 1.0
N D:GLY12 4.9 13.6 1.0
MG D:MG202 4.9 13.8 1.0
O D:HOH2224 5.0 10.3 1.0

Fluorine binding site 6 out of 6 in 1he1

Go back to Fluorine Binding Sites List in 1he1
Fluorine binding site 6 out of 6 in the Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F201

b:14.5
occ:1.00
F3 D:AF3201 0.0 14.5 1.0
AL D:AF3201 1.9 13.6 1.0
NZ D:LYS16 2.6 11.9 1.0
N D:GLY60 2.7 15.9 1.0
O D:HOH2049 2.8 15.2 1.0
O3B D:GDP200 2.9 9.6 1.0
F2 D:AF3201 3.1 15.1 1.0
CA D:GLY12 3.3 13.9 1.0
F1 D:AF3201 3.3 15.1 1.0
CA D:GLY60 3.4 15.0 1.0
CE D:LYS16 3.4 12.9 1.0
O D:THR58 3.7 16.1 1.0
C D:ALA59 3.7 16.1 1.0
N D:GLY12 3.9 13.6 1.0
PB D:GDP200 3.9 14.3 1.0
CA D:ALA59 4.0 15.8 1.0
O D:ASP11 4.0 12.4 1.0
O1B D:GDP200 4.0 13.4 1.0
O D:HOH2046 4.0 12.4 1.0
OE1 D:GLN61 4.2 13.9 1.0
C D:ASP11 4.2 12.8 1.0
N D:ALA13 4.2 12.4 1.0
O D:GLY10 4.3 15.0 1.0
C D:GLY12 4.3 13.0 1.0
O2B D:GDP200 4.3 14.0 1.0
NE2 D:GLN61 4.4 13.8 1.0
C D:GLY60 4.5 16.2 1.0
CD D:GLN61 4.6 16.6 1.0
MG D:MG202 4.6 13.8 1.0
N D:GLN61 4.6 13.8 1.0
C D:THR58 4.7 16.5 1.0
N D:ALA59 4.8 14.0 1.0
O D:ALA59 4.9 18.1 1.0
CD D:LYS16 4.9 13.9 1.0

Reference:

M.Wurtele, E.Wolf, K.J.Pederson, G.Buchwald, M.R.Ahmadian, J.T.Barbieri, A.Wittinghofer. How the Pseudomonas Aeruginosa Exos Toxin Downregulates Rac Nat.Struct.Biol. V. 8 23 2001.
ISSN: ISSN 1072-8368
PubMed: 11135665
DOI: 10.1038/83007
Page generated: Wed Jul 31 11:30:37 2024

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