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Fluorine in PDB 4nbl: Tailoring Small Molecules For An Allosteric Site on Procaspase-6

Enzymatic activity of Tailoring Small Molecules For An Allosteric Site on Procaspase-6

All present enzymatic activity of Tailoring Small Molecules For An Allosteric Site on Procaspase-6:
3.4.22.59;

Protein crystallography data

The structure of Tailoring Small Molecules For An Allosteric Site on Procaspase-6, PDB code: 4nbl was solved by J.M.Murray, M.Steffek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.56 / 1.76
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 115.784, 115.784, 79.544, 90.00, 90.00, 90.00
R / Rfree (%) 15.5 / 17.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tailoring Small Molecules For An Allosteric Site on Procaspase-6 (pdb code 4nbl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Tailoring Small Molecules For An Allosteric Site on Procaspase-6, PDB code: 4nbl:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4nbl

Go back to Fluorine Binding Sites List in 4nbl
Fluorine binding site 1 out of 2 in the Tailoring Small Molecules For An Allosteric Site on Procaspase-6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tailoring Small Molecules For An Allosteric Site on Procaspase-6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:14.6
occ:0.55
F16 A:2J6401 0.0 14.6 0.6
C12 A:2J6401 1.3 13.2 0.6
C11 A:2J6401 2.3 15.0 0.6
C13 A:2J6401 2.4 18.2 0.6
N B:SER196 3.0 14.1 1.0
C B:ALA195 3.1 19.1 1.0
C B:SER196 3.2 10.5 1.0
CA B:SER196 3.2 15.4 1.0
CB B:ALA195 3.3 16.8 1.0
N B:VAL197 3.4 12.9 1.0
O B:ALA195 3.4 15.1 1.0
O B:VAL197 3.5 15.6 1.0
C10 A:2J6401 3.6 14.9 0.6
C14 A:2J6401 3.6 19.4 0.6
O B:SER196 3.8 15.5 1.0
CA B:ALA195 3.8 12.3 1.0
C B:VAL197 3.9 11.8 1.0
CA B:GLU214 4.0 16.9 1.0
C9 A:2J6401 4.1 11.5 0.6
O B:HOH530 4.2 22.3 1.0
N B:GLU214 4.2 13.5 1.0
O B:HOH507 4.2 13.6 1.0
CA B:VAL197 4.3 10.8 1.0
CB B:GLU214 4.5 18.6 1.0
O B:HOH508 4.6 14.0 1.0
N B:TYR198 4.6 11.4 1.0
C B:ALA213 4.6 16.2 1.0
O B:HOH543 4.7 26.5 1.0
O15 A:2J6401 4.8 14.4 0.6
CB B:SER196 4.8 17.2 1.0
O B:ALA213 4.8 13.0 1.0

Fluorine binding site 2 out of 2 in 4nbl

Go back to Fluorine Binding Sites List in 4nbl
Fluorine binding site 2 out of 2 in the Tailoring Small Molecules For An Allosteric Site on Procaspase-6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tailoring Small Molecules For An Allosteric Site on Procaspase-6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:18.7
occ:0.45
F16 A:2J6401 0.0 18.7 0.5
C12 A:2J6401 1.3 18.1 0.5
C11 A:2J6401 2.3 18.5 0.5
C13 A:2J6401 2.4 15.2 0.5
N A:SER196 3.1 13.0 1.0
C A:ALA195 3.2 12.5 1.0
C A:SER196 3.3 13.4 1.0
CA A:SER196 3.3 14.1 1.0
O A:ALA195 3.4 14.6 1.0
CB A:ALA195 3.5 15.9 1.0
N A:VAL197 3.5 11.8 1.0
C10 A:2J6401 3.6 15.7 0.5
O A:VAL197 3.6 11.8 1.0
C14 A:2J6401 3.7 16.1 0.5
CA A:GLU214 3.7 17.2 1.0
O A:SER196 3.8 16.4 1.0
CA A:ALA195 3.9 12.6 1.0
N A:GLU214 4.0 16.6 1.0
C A:VAL197 4.0 11.0 1.0
O A:HOH526 4.1 22.1 1.0
CB A:GLU214 4.1 17.9 1.0
C9 A:2J6401 4.2 14.6 0.5
O A:HOH571 4.3 24.3 1.0
CA A:VAL197 4.4 11.0 1.0
O A:HOH502 4.5 11.3 1.0
C A:ALA213 4.6 14.1 1.0
CG A:GLU214 4.7 20.1 1.0
N A:TYR198 4.7 10.6 1.0
O A:HOH513 4.8 15.8 1.0
O15 A:2J6401 4.8 13.0 0.5
CB A:SER196 4.8 14.2 1.0
O A:ALA213 4.9 13.9 1.0
C A:GLU214 5.0 19.4 1.0

Reference:

J.Murray, A.M.Giannetti, M.Steffek, P.Gibbons, B.R.Hearn, F.Cohen, C.Tam, C.Pozniak, B.Bravo, J.Lewcock, P.Jaishankar, C.Q.Ly, X.Zhao, Y.Tang, P.Chugha, M.R.Arkin, J.Flygare, A.R.Renslo. Tailoring Small Molecules For An Allosteric Site on Procaspase-6. Chemmedchem V. 9 73 2014.
ISSN: ISSN 1860-7179
PubMed: 24259468
DOI: 10.1002/CMDC.201300424
Page generated: Sun Dec 13 12:08:46 2020

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