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Fluorine in PDB 1csr: 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: 1csr 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 1csr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was 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: 1csr:

Fluorine binding site 1 out of 1 in 1csr

Go back to Fluorine Binding Sites List in 1csr
Fluorine binding site 1 out of 1 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:22.1
occ:1.00
 F1 A:FAM700 0.0 22.1 1.0
C1 A:FAM700 1.4 25.6 1.0
C2 A:FAM700 2.3 18.9 1.0
C2P A:FAM700 2.4 42.8 1.0
O3 A:OAA702 2.7 20.0 1.0
O2 A:FAM700 2.8 20.4 1.0
C3 A:OAA702 3.2 35.6 1.0
N2 A:FAM700 3.3 21.3 1.0
CD2 A:HIS320 3.4 12.0 1.0
C2 A:OAA702 3.5 18.9 1.0
NE2 A:HIS320 3.7 16.1 1.0
C3P A:FAM700 3.8 26.4 1.0
CG A:ASN373 4.0 18.6 1.0
CB A:ASN373 4.0 11.3 1.0
O A:HOH585 4.1 15.9 1.0
OD2 A:ASP375 4.1 27.0 1.0
ND2 A:ASN373 4.2 17.9 1.0
OD1 A:ASN373 4.3 22.8 1.0
O A:HOH586 4.4 19.4 1.0
C4 A:OAA702 4.4 28.2 1.0
NH2 A:ARG329 4.4 14.6 1.0
CG A:HIS320 4.6 16.8 1.0
C1 A:OAA702 4.6 29.7 1.0
CG1 A:VAL374 4.8 11.3 1.0
O5 A:OAA702 4.9 24.4 1.0
CE1 A:HIS320 4.9 15.3 1.0
N4P A:FAM700 4.9 41.6 1.0
O A:GLY319 5.0 20.8 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

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