Atomistry » Fluorine » PDB 3ptm-3qri » 3q11
Atomistry »
  Fluorine »
    PDB 3ptm-3qri »
      3q11 »

Fluorine in PDB 3q11: Crystals Structure of Aspartate Beta-Semialdehyde Dehydrogenase From Streptococcus Pneumoniae with Nadp and Aspartyl Beta- Difluorophosphonate

Enzymatic activity of Crystals Structure of Aspartate Beta-Semialdehyde Dehydrogenase From Streptococcus Pneumoniae with Nadp and Aspartyl Beta- Difluorophosphonate

All present enzymatic activity of Crystals Structure of Aspartate Beta-Semialdehyde Dehydrogenase From Streptococcus Pneumoniae with Nadp and Aspartyl Beta- Difluorophosphonate:
1.2.1.11;

Protein crystallography data

The structure of Crystals Structure of Aspartate Beta-Semialdehyde Dehydrogenase From Streptococcus Pneumoniae with Nadp and Aspartyl Beta- Difluorophosphonate, PDB code: 3q11 was solved by A.G.Pavlovsky, R.E.Viola, C.R.Faehnle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.80 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.014, 98.702, 64.528, 90.00, 100.79, 90.00
R / Rfree (%) 20.3 / 24.2

Other elements in 3q11:

The structure of Crystals Structure of Aspartate Beta-Semialdehyde Dehydrogenase From Streptococcus Pneumoniae with Nadp and Aspartyl Beta- Difluorophosphonate also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystals Structure of Aspartate Beta-Semialdehyde Dehydrogenase From Streptococcus Pneumoniae with Nadp and Aspartyl Beta- Difluorophosphonate (pdb code 3q11). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystals Structure of Aspartate Beta-Semialdehyde Dehydrogenase From Streptococcus Pneumoniae with Nadp and Aspartyl Beta- Difluorophosphonate, PDB code: 3q11:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3q11

Go back to Fluorine Binding Sites List in 3q11
Fluorine binding site 1 out of 4 in the Crystals Structure of Aspartate Beta-Semialdehyde Dehydrogenase From Streptococcus Pneumoniae with Nadp and Aspartyl Beta- Difluorophosphonate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystals Structure of Aspartate Beta-Semialdehyde Dehydrogenase From Streptococcus Pneumoniae with Nadp and Aspartyl Beta- Difluorophosphonate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F368

b:70.8
occ:1.00
 FAA A:P4F368 0.0 70.8 1.0
CD1 A:P4F368 1.3 70.6 1.0
FAN A:P4F368 2.2 71.1 1.0
CG A:P4F368 2.3 70.7 1.0
PAI A:P4F368 2.6 70.2 1.0
OAJ A:P4F368 2.9 69.7 1.0
CB A:P4F368 2.9 70.3 1.0
OAB A:P4F368 3.0 70.2 1.0
CA A:P4F368 3.2 70.3 1.0
OD2 A:P4F368 3.3 71.5 1.0
OAO A:P4F368 3.8 70.3 1.0
N A:P4F368 3.8 70.4 1.0
O A:HOH648 3.8 39.3 1.0
O A:GLY159 4.0 24.5 1.0
O A:HOH792 4.2 45.0 1.0
C A:P4F368 4.5 70.0 1.0
O A:HOH752 4.7 33.5 1.0
OXT A:P4F368 4.8 69.8 1.0

Fluorine binding site 2 out of 4 in 3q11

Go back to Fluorine Binding Sites List in 3q11
Fluorine binding site 2 out of 4 in the Crystals Structure of Aspartate Beta-Semialdehyde Dehydrogenase From Streptococcus Pneumoniae with Nadp and Aspartyl Beta- Difluorophosphonate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystals Structure of Aspartate Beta-Semialdehyde Dehydrogenase From Streptococcus Pneumoniae with Nadp and Aspartyl Beta- Difluorophosphonate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F368

b:71.1
occ:1.00
 FAN A:P4F368 0.0 71.1 1.0
CD1 A:P4F368 1.3 70.6 1.0
FAA A:P4F368 2.2 70.8 1.0
CG A:P4F368 2.3 70.7 1.0
OD2 A:P4F368 2.6 71.5 1.0
PAI A:P4F368 2.6 70.2 1.0
OAB A:P4F368 2.8 70.2 1.0
OAO A:P4F368 3.1 70.3 1.0
O A:HOH752 3.1 33.5 1.0
O A:HOH639 3.2 39.7 1.0
NZ A:LYS223 3.4 31.5 1.0
CB A:P4F368 3.7 70.3 1.0
OAJ A:P4F368 3.8 69.7 1.0
O A:HOH792 3.8 45.0 1.0
CA A:P4F368 4.4 70.3 1.0
N A:P4F368 4.5 70.4 1.0
CE A:LYS223 4.8 29.3 1.0

Fluorine binding site 3 out of 4 in 3q11

Go back to Fluorine Binding Sites List in 3q11
Fluorine binding site 3 out of 4 in the Crystals Structure of Aspartate Beta-Semialdehyde Dehydrogenase From Streptococcus Pneumoniae with Nadp and Aspartyl Beta- Difluorophosphonate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystals Structure of Aspartate Beta-Semialdehyde Dehydrogenase From Streptococcus Pneumoniae with Nadp and Aspartyl Beta- Difluorophosphonate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F368

b:67.4
occ:1.00
 FAA B:P4F368 0.0 67.4 1.0
CD1 B:P4F368 1.3 67.6 1.0
FAN B:P4F368 2.1 68.5 1.0
CG B:P4F368 2.3 67.4 1.0
PAI B:P4F368 2.6 66.8 1.0
CB B:P4F368 3.0 66.8 1.0
OAJ B:P4F368 3.0 66.1 1.0
OAB B:P4F368 3.0 67.4 1.0
OD2 B:P4F368 3.3 68.4 1.0
CA B:P4F368 3.4 66.7 1.0
O B:HOH663 3.5 31.3 1.0
OAO B:P4F368 3.8 66.8 1.0
O B:GLY159 3.9 28.9 1.0
N B:P4F368 4.0 67.1 1.0
O B:HOH795 4.4 36.1 1.0
C B:P4F368 4.7 66.1 1.0
OXT B:P4F368 4.9 65.8 1.0

Fluorine binding site 4 out of 4 in 3q11

Go back to Fluorine Binding Sites List in 3q11
Fluorine binding site 4 out of 4 in the Crystals Structure of Aspartate Beta-Semialdehyde Dehydrogenase From Streptococcus Pneumoniae with Nadp and Aspartyl Beta- Difluorophosphonate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystals Structure of Aspartate Beta-Semialdehyde Dehydrogenase From Streptococcus Pneumoniae with Nadp and Aspartyl Beta- Difluorophosphonate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F368

b:68.5
occ:1.00
 FAN B:P4F368 0.0 68.5 1.0
CD1 B:P4F368 1.3 67.6 1.0
FAA B:P4F368 2.1 67.4 1.0
CG B:P4F368 2.3 67.4 1.0
OD2 B:P4F368 2.6 68.4 1.0
PAI B:P4F368 2.6 66.8 1.0
OAB B:P4F368 2.9 67.4 1.0
OAO B:P4F368 3.0 66.8 1.0
NZ B:LYS223 3.4 34.1 1.0
O B:HOH630 3.5 28.6 0.5
CB B:P4F368 3.7 66.8 1.0
OAJ B:P4F368 3.8 66.1 1.0
CA B:P4F368 4.5 66.7 1.0
N B:P4F368 4.6 67.1 1.0
O B:HOH633 4.8 26.3 0.5
CE B:LYS223 4.8 32.8 1.0

Reference:

A.G.Pavlovsky, X.Liu, C.R.Faehnle, N.Potente, R.E.Viola. Structural Characterization of Inhibitors with Selectivity Against Members of A Homologous Enzyme Family. Chem.Biol.Drug Des. V. 79 128 2012.
ISSN: ISSN 1747-0277
PubMed: 22039970
DOI: 10.1111/J.1747-0285.2011.01267.X
Page generated: Wed Jul 31 21:55:41 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy