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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: Wed Jul 31 11:01:10 2024

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