Atomistry » Fluorine » PDB 1bwf-1dvy » 1css
Atomistry »
  Fluorine »
    PDB 1bwf-1dvy »
      1css »

Fluorine in PDB 1css: Alpha-Fluoro Acid and Alpha-Fluoro Amide Analogs of Acetyl-Coa As Inhibitors of of Citrate Synthase: Effect of Pka Matching on Binding Affinity and Hydrogen Bond Length

Enzymatic activity of Alpha-Fluoro Acid and Alpha-Fluoro Amide Analogs of Acetyl-Coa As Inhibitors of of Citrate Synthase: Effect of Pka Matching on Binding Affinity and Hydrogen Bond Length

All present enzymatic activity of Alpha-Fluoro Acid and Alpha-Fluoro Amide Analogs of Acetyl-Coa As Inhibitors of of Citrate Synthase: Effect of Pka Matching on Binding Affinity and Hydrogen Bond Length:
4.1.3.7;

Protein crystallography data

The structure of Alpha-Fluoro Acid and Alpha-Fluoro Amide Analogs of Acetyl-Coa As Inhibitors of of Citrate Synthase: Effect of Pka Matching on Binding Affinity and Hydrogen Bond Length, PDB code: 1css was solved by K.C.Usher, S.J.Remington, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 1.70
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 104.390, 78.430, 58.470, 90.00, 78.86, 90.00
R / Rfree (%) n/a / n/a

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Alpha-Fluoro Acid and Alpha-Fluoro Amide Analogs of Acetyl-Coa As Inhibitors of of Citrate Synthase: Effect of Pka Matching on Binding Affinity and Hydrogen Bond Length (pdb code 1css). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Alpha-Fluoro Acid and Alpha-Fluoro Amide Analogs of Acetyl-Coa As Inhibitors of of Citrate Synthase: Effect of Pka Matching on Binding Affinity and Hydrogen Bond Length, PDB code: 1css:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 1css

Go back to Fluorine Binding Sites List in 1css
Fluorine binding site 1 out of 2 in the Alpha-Fluoro Acid and Alpha-Fluoro Amide Analogs of Acetyl-Coa As Inhibitors of of Citrate Synthase: Effect of Pka Matching on Binding Affinity and Hydrogen Bond Length


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Alpha-Fluoro Acid and Alpha-Fluoro Amide Analogs of Acetyl-Coa As Inhibitors of of Citrate Synthase: Effect of Pka Matching on Binding Affinity and Hydrogen Bond Length within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F700

b:16.7
occ:0.50
 F1 A:FCX700 0.0 16.7 0.5
C1 A:FCX700 1.3 9.0 0.5
C1 A:FCX700 1.4 8.4 0.5
F1 A:FCX700 1.6 10.6 0.5
C2 A:FCX700 2.4 6.2 0.5
C2P A:FCX700 2.4 6.4 0.5
C2 A:FCX700 2.4 3.0 0.5
C2P A:FCX700 2.6 3.0 0.5
O2 A:FCX700 2.7 4.9 0.5
O2 A:FCX700 2.9 4.2 0.5
OD2 A:ASP375 3.1 16.0 1.0
CG A:ASN373 3.2 6.1 1.0
OD1 A:ASN373 3.2 8.8 1.0
C3P A:FCX700 3.4 10.6 1.0
O1 A:FCX700 3.4 12.1 0.5
O1 A:FCX700 3.4 7.0 0.5
CB A:ASN373 3.4 3.3 1.0
O3 A:OAA702 3.5 7.8 1.0
ND2 A:ASN373 3.7 4.3 1.0
CG1 A:VAL374 3.9 4.2 1.0
CG A:ASP375 4.0 5.8 1.0
CD2 A:HIS320 4.1 7.1 1.0
C3 A:OAA702 4.2 5.2 1.0
NH2 A:ARG329 4.3 3.0 1.0
N A:VAL374 4.4 7.5 1.0
NE2 A:HIS320 4.5 8.7 1.0
N A:ASP375 4.6 6.8 1.0
CA A:ASN373 4.7 5.4 1.0
OD1 A:ASP375 4.7 7.6 1.0
N4P A:FCX700 4.7 6.1 1.0
C2 A:OAA702 4.7 5.2 1.0
C A:ASN373 4.8 10.6 1.0
CB A:ASP375 4.8 3.0 1.0

Fluorine binding site 2 out of 2 in 1css

Go back to Fluorine Binding Sites List in 1css
Fluorine binding site 2 out of 2 in the Alpha-Fluoro Acid and Alpha-Fluoro Amide Analogs of Acetyl-Coa As Inhibitors of of Citrate Synthase: Effect of Pka Matching on Binding Affinity and Hydrogen Bond Length


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Alpha-Fluoro Acid and Alpha-Fluoro Amide Analogs of Acetyl-Coa As Inhibitors of of Citrate Synthase: Effect of Pka Matching on Binding Affinity and Hydrogen Bond Length within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F700

b:10.6
occ:0.50
 F1 A:FCX700 0.0 10.6 0.5
C1 A:FCX700 1.1 8.4 0.5
C1 A:FCX700 1.4 9.0 0.5
F1 A:FCX700 1.6 16.7 0.5
C2P A:FCX700 2.2 6.4 0.5
C2 A:FCX700 2.3 3.0 0.5
C2P A:FCX700 2.3 3.0 0.5
C2 A:FCX700 2.3 6.2 0.5
O1 A:FCX700 2.8 12.1 0.5
O1 A:FCX700 2.9 7.0 0.5
O3 A:OAA702 2.9 7.8 1.0
CD2 A:HIS320 3.1 7.1 1.0
O2 A:FCX700 3.3 4.9 0.5
O2 A:FCX700 3.3 4.2 0.5
C3 A:OAA702 3.4 5.2 1.0
NE2 A:HIS320 3.4 8.7 1.0
C2 A:OAA702 3.6 5.2 1.0
C3P A:FCX700 3.6 10.6 1.0
O A:HOH585 3.9 5.2 1.0
O A:HOH586 4.0 7.7 1.0
CG A:ASN373 4.2 6.1 1.0
CB A:ASN373 4.2 3.3 1.0
ND2 A:ASN373 4.2 4.3 1.0
CG A:HIS320 4.3 5.7 1.0
OD2 A:ASP375 4.4 16.0 1.0
OD1 A:ASN373 4.5 8.8 1.0
C1 A:OAA702 4.5 3.1 1.0
NH2 A:ARG329 4.6 3.0 1.0
CE1 A:HIS320 4.6 6.7 1.0
C4 A:OAA702 4.6 8.1 1.0
N4P A:FCX700 4.7 6.1 1.0
O A:GLY319 4.8 10.1 1.0
CDP A:FCX700 5.0 4.4 1.0

Reference:

B.Schwartz, D.G.Drueckhammer, K.C.Usher, S.J.Remington. Alpha-Fluoro Acid and Alpha-Fluoro Amide Analogs of Acetyl-Coa As Inhibitors of Citrate Synthase: Effect of Pka Matching on Binding Affinity and Hydrogen Bond Length. Biochemistry V. 34 15459 1995.
ISSN: ISSN 0006-2960
PubMed: 7492547
DOI: 10.1021/BI00047A010
Page generated: Sun Dec 13 11:28:41 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy