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Fluorine in PDB 4rv3: Crystal Structure of A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus

Enzymatic activity of Crystal Structure of A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus

All present enzymatic activity of Crystal Structure of A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus:
4.6.1.13;

Protein crystallography data

The structure of Crystal Structure of A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus, PDB code: 4rv3 was solved by T.He, A.Gershenson, S.J.Eyles, J.Gao, M.F.Roberts, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.87 / 2.00
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 59.850, 59.850, 180.410, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 23.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus (pdb code 4rv3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Crystal Structure of A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus, PDB code: 4rv3:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in 4rv3

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Fluorine binding site 1 out of 5 in the Crystal Structure of A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus


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 A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F258

b:30.0
occ:1.00
 FD1 A:PF5258 0.0 30.0 1.0
CD1 A:PF5258 1.3 26.9 1.0
CE1 A:PF5258 2.4 29.3 1.0
CG A:PF5258 2.4 28.1 1.0
FE1 A:PF5258 2.7 34.9 1.0
CB A:PF5258 2.8 28.9 1.0
O A:ASN254 3.1 21.6 1.0
CA A:TYR255 3.6 24.5 1.0
O A:TYR255 3.6 26.2 1.0
CD2 A:PF5258 3.6 31.1 1.0
CZ A:PF5258 3.7 33.3 1.0
CE1 A:TYR212 3.7 32.5 1.0
C A:ASN254 3.8 21.6 1.0
CA A:PF5258 3.9 27.2 1.0
N A:PF5258 3.9 24.8 1.0
C A:TYR255 4.0 25.8 1.0
CD1 A:TYR212 4.0 30.8 1.0
N A:TYR255 4.1 23.4 1.0
CE2 A:PF5258 4.1 33.0 1.0
CZ A:TYR212 4.6 34.7 1.0
OG A:SER257 4.7 23.6 1.0
FZ A:PF5258 4.8 40.2 1.0
FD2 A:PF5258 4.8 29.6 1.0
CB A:TYR255 4.8 20.7 1.0
N A:ILE259 4.8 25.4 1.0
C A:PF5258 4.8 27.5 1.0
OH A:TYR212 4.9 33.3 1.0
CG A:TYR255 4.9 28.3 1.0
CD1 A:TYR255 5.0 28.0 1.0

Fluorine binding site 2 out of 5 in 4rv3

Go back to Fluorine Binding Sites List in 4rv3
Fluorine binding site 2 out of 5 in the Crystal Structure of A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus


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 A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F258

b:29.6
occ:1.00
 FD2 A:PF5258 0.0 29.6 1.0
CD2 A:PF5258 1.4 31.1 1.0
CG A:PF5258 2.4 28.1 1.0
CE2 A:PF5258 2.4 33.0 1.0
FE2 A:PF5258 2.8 35.8 1.0
CB A:PF5258 2.9 28.9 1.0
CA A:PF5258 3.0 27.2 1.0
O A:SER257 3.2 27.0 1.0
N A:PF5258 3.6 24.8 1.0
C A:SER257 3.6 29.0 1.0
CD1 A:PF5258 3.6 26.9 1.0
CZ A:PF5258 3.7 33.3 1.0
O A:HOH578 3.8 26.9 1.0
CE1 A:PF5258 4.2 29.3 1.0
C A:PF5258 4.3 27.5 1.0
OG A:SER257 4.4 23.6 1.0
O A:PF5258 4.6 22.9 1.0
FD1 A:PF5258 4.8 30.0 1.0
FZ A:PF5258 4.8 40.2 1.0
CA A:SER257 4.9 25.3 1.0
CB A:SER257 5.0 25.0 1.0

Fluorine binding site 3 out of 5 in 4rv3

Go back to Fluorine Binding Sites List in 4rv3
Fluorine binding site 3 out of 5 in the Crystal Structure of A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus


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 A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F258

b:34.9
occ:1.00
 FE1 A:PF5258 0.0 34.9 1.0
CE1 A:PF5258 1.3 29.3 1.0
CZ A:PF5258 2.4 33.3 1.0
CD1 A:PF5258 2.4 26.9 1.0
FD1 A:PF5258 2.7 30.0 1.0
FZ A:PF5258 2.7 40.2 1.0
O A:ASN254 3.3 21.6 1.0
CE2 A:PF5258 3.7 33.0 1.0
CG A:PF5258 3.7 28.1 1.0
C A:ASN254 3.7 21.6 1.0
CB A:ASN254 3.7 24.9 1.0
CD2 A:PF5258 4.1 31.1 1.0
CA A:ASN254 4.2 28.6 1.0
CZ A:PHE249 4.3 42.0 1.0
N A:TYR255 4.4 23.4 1.0
OG A:SER257 4.5 23.6 1.0
O A:PHE249 4.6 47.1 1.0
CE2 A:PHE249 4.6 40.7 1.0
CE1 A:PHE249 4.7 42.5 1.0
CG A:ASN254 4.7 30.3 1.0
O A:HOH603 4.7 36.0 1.0
FE2 A:PF5258 4.8 35.8 1.0
CA A:TYR255 4.8 24.5 1.0
ND2 A:ASN254 4.8 33.7 1.0
CB A:PF5258 4.9 28.9 1.0

Fluorine binding site 4 out of 5 in 4rv3

Go back to Fluorine Binding Sites List in 4rv3
Fluorine binding site 4 out of 5 in the Crystal Structure of A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus


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 A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F258

b:35.8
occ:1.00
 FE2 A:PF5258 0.0 35.8 1.0
CE2 A:PF5258 1.4 33.0 1.0
CZ A:PF5258 2.4 33.3 1.0
CD2 A:PF5258 2.4 31.1 1.0
FZ A:PF5258 2.8 40.2 1.0
FD2 A:PF5258 2.8 29.6 1.0
CE1 A:PF5258 3.7 29.3 1.0
CG A:PF5258 3.7 28.1 1.0
O A:HOH603 3.9 36.0 1.0
OG A:SER257 4.2 23.6 1.0
CD1 A:PF5258 4.2 26.9 1.0
FE1 A:PF5258 4.8 34.9 1.0
O A:SER257 4.8 27.0 1.0
CB A:PF5258 5.0 28.9 1.0

Fluorine binding site 5 out of 5 in 4rv3

Go back to Fluorine Binding Sites List in 4rv3
Fluorine binding site 5 out of 5 in the Crystal Structure of A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus


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 A Pentafluoro-Phe Incorporated Phosphatidylinositol-Specific Phospholipase C (H258X)From Staphylococcus Aureus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F258

b:40.2
occ:1.00
 FZ A:PF5258 0.0 40.2 1.0
CZ A:PF5258 1.4 33.3 1.0
CE1 A:PF5258 2.4 29.3 1.0
CE2 A:PF5258 2.4 33.0 1.0
FE1 A:PF5258 2.7 34.9 1.0
FE2 A:PF5258 2.8 35.8 1.0
O A:HOH603 3.2 36.0 1.0
CZ A:PHE249 3.3 42.0 1.0
CE1 A:PHE249 3.7 42.5 1.0
CD1 A:PF5258 3.7 26.9 1.0
CD2 A:PF5258 3.7 31.1 1.0
OG A:SER257 4.2 23.6 1.0
CG A:PF5258 4.2 28.1 1.0
CE2 A:PHE249 4.3 40.7 1.0
ND2 A:ASN254 4.6 33.7 1.0
O A:ASN254 4.7 21.6 1.0
FD1 A:PF5258 4.8 30.0 1.0
FD2 A:PF5258 4.8 29.6 1.0
CD1 A:PHE249 4.9 42.1 1.0
CB A:ASN254 4.9 24.9 1.0

Reference:

T.He, A.Gershenson, S.J.Eyles, Y.J.Lee, W.R.Liu, J.Wang, J.Gao, M.F.Roberts. Fluorinated Aromatic Amino Acids Distinguish Cation-Pi Interactions From Membrane Insertion. J.Biol.Chem. V. 290 19334 2015.
ISSN: ISSN 0021-9258
PubMed: 26092728
DOI: 10.1074/JBC.M115.668343
Page generated: Sun Dec 13 12:12:17 2020

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