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Fluorine in PDB 1hbj: X-Ray Crystal Structure of Complex Between Torpedo Californica Ache and A Reversible Inhibitor, 4-Amino-5-Fluoro-2-Methyl-3-(3- Trifluoroacetylbenzylthiomethyl)Quinoline

Enzymatic activity of X-Ray Crystal Structure of Complex Between Torpedo Californica Ache and A Reversible Inhibitor, 4-Amino-5-Fluoro-2-Methyl-3-(3- Trifluoroacetylbenzylthiomethyl)Quinoline

All present enzymatic activity of X-Ray Crystal Structure of Complex Between Torpedo Californica Ache and A Reversible Inhibitor, 4-Amino-5-Fluoro-2-Methyl-3-(3- Trifluoroacetylbenzylthiomethyl)Quinoline:
3.1.1.7;

Protein crystallography data

The structure of X-Ray Crystal Structure of Complex Between Torpedo Californica Ache and A Reversible Inhibitor, 4-Amino-5-Fluoro-2-Methyl-3-(3- Trifluoroacetylbenzylthiomethyl)Quinoline, PDB code: 1hbj was solved by H.M.Greenblatt, G.Kryger, T.L.Lewis, C.Doucet, R.Viner, I.Silman, J.L.Sussman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.31 / 2.50
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.332, 112.332, 137.073, 90.00, 90.00, 120.00
R / Rfree (%) 18.3 / 21.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Crystal Structure of Complex Between Torpedo Californica Ache and A Reversible Inhibitor, 4-Amino-5-Fluoro-2-Methyl-3-(3- Trifluoroacetylbenzylthiomethyl)Quinoline (pdb code 1hbj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the X-Ray Crystal Structure of Complex Between Torpedo Californica Ache and A Reversible Inhibitor, 4-Amino-5-Fluoro-2-Methyl-3-(3- Trifluoroacetylbenzylthiomethyl)Quinoline, PDB code: 1hbj:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 1hbj

Go back to Fluorine Binding Sites List in 1hbj
Fluorine binding site 1 out of 4 in the X-Ray Crystal Structure of Complex Between Torpedo Californica Ache and A Reversible Inhibitor, 4-Amino-5-Fluoro-2-Methyl-3-(3- Trifluoroacetylbenzylthiomethyl)Quinoline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure of Complex Between Torpedo Californica Ache and A Reversible Inhibitor, 4-Amino-5-Fluoro-2-Methyl-3-(3- Trifluoroacetylbenzylthiomethyl)Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1539

b:30.4
occ:1.00
 F23 A:FBQ1539 0.0 30.4 1.0
C22 A:FBQ1539 1.4 28.9 1.0
F24 A:FBQ1539 2.3 27.9 1.0
F25 A:FBQ1539 2.3 27.2 1.0
C21 A:FBQ1539 2.5 27.2 1.0
OG A:SER200 2.9 27.8 1.0
CH2 A:TRP233 2.9 24.2 1.0
O26 A:FBQ1539 2.9 26.5 1.0
CZ3 A:TRP233 3.0 26.7 1.0
CZ2 A:TRP233 3.3 24.6 1.0
N A:ALA201 3.4 24.1 1.0
CE3 A:TRP233 3.4 25.5 1.0
CE2 A:TRP233 3.7 26.4 1.0
C17 A:FBQ1539 3.7 27.5 1.0
CD2 A:TRP233 3.8 25.2 1.0
CA A:GLY119 3.8 27.2 1.0
CE2 A:PHE290 3.9 25.2 1.0
C A:SER200 3.9 25.7 1.0
CA A:ALA201 3.9 26.4 1.0
CB A:SER200 4.0 26.4 1.0
N A:GLY119 4.0 27.0 1.0
CB A:ALA201 4.1 26.0 1.0
O A:HOH2148 4.1 30.2 1.0
CA A:SER200 4.3 26.5 1.0
CE1 A:PHE288 4.3 24.3 1.0
CZ A:PHE290 4.4 25.5 1.0
C16 A:FBQ1539 4.5 28.6 1.0
C18 A:FBQ1539 4.6 27.5 1.0
NE1 A:TRP233 4.7 25.3 1.0
O A:SER200 4.7 24.2 1.0
CD2 A:PHE290 4.8 25.0 1.0
CG A:TRP233 4.8 24.9 1.0
C A:GLY119 4.9 26.8 1.0
CZ A:PHE288 5.0 24.5 1.0

Fluorine binding site 2 out of 4 in 1hbj

Go back to Fluorine Binding Sites List in 1hbj
Fluorine binding site 2 out of 4 in the X-Ray Crystal Structure of Complex Between Torpedo Californica Ache and A Reversible Inhibitor, 4-Amino-5-Fluoro-2-Methyl-3-(3- Trifluoroacetylbenzylthiomethyl)Quinoline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Crystal Structure of Complex Between Torpedo Californica Ache and A Reversible Inhibitor, 4-Amino-5-Fluoro-2-Methyl-3-(3- Trifluoroacetylbenzylthiomethyl)Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1539

b:27.9
occ:1.00
 F24 A:FBQ1539 0.0 27.9 1.0
C22 A:FBQ1539 1.4 28.9 1.0
F25 A:FBQ1539 2.2 27.2 1.0
F23 A:FBQ1539 2.3 30.4 1.0
C21 A:FBQ1539 2.4 27.2 1.0
C17 A:FBQ1539 2.7 27.5 1.0
C16 A:FBQ1539 2.9 28.6 1.0
O26 A:FBQ1539 3.0 26.5 1.0
CA A:GLY119 3.1 27.2 1.0
CZ A:PHE290 3.2 25.5 1.0
N A:GLY119 3.2 27.0 1.0
CE2 A:PHE290 3.3 25.2 1.0
OG A:SER200 3.5 27.8 1.0
CZ A:PHE331 3.7 28.1 1.0
C18 A:FBQ1539 3.8 27.5 1.0
C15 A:FBQ1539 3.9 30.7 1.0
CE1 A:PHE290 4.1 26.9 1.0
CE1 A:PHE331 4.2 26.6 1.0
CD2 A:PHE290 4.3 25.0 1.0
C A:GLY118 4.3 28.6 1.0
CE1 A:PHE288 4.4 24.3 1.0
C A:GLY119 4.5 26.8 1.0
C19 A:FBQ1539 4.7 28.4 1.0
CE2 A:PHE331 4.7 27.8 1.0
C20 A:FBQ1539 4.7 29.6 1.0
CB A:SER200 4.8 26.4 1.0
C14 A:FBQ1539 4.8 33.1 1.0
CE2 A:TYR121 4.9 26.7 1.0
CD1 A:PHE290 4.9 27.1 1.0
N A:ALA201 4.9 24.1 1.0
CZ3 A:TRP233 4.9 26.7 1.0
CE3 A:TRP233 5.0 25.5 1.0
CA A:GLY118 5.0 26.1 1.0

Fluorine binding site 3 out of 4 in 1hbj

Go back to Fluorine Binding Sites List in 1hbj
Fluorine binding site 3 out of 4 in the X-Ray Crystal Structure of Complex Between Torpedo Californica Ache and A Reversible Inhibitor, 4-Amino-5-Fluoro-2-Methyl-3-(3- Trifluoroacetylbenzylthiomethyl)Quinoline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Crystal Structure of Complex Between Torpedo Californica Ache and A Reversible Inhibitor, 4-Amino-5-Fluoro-2-Methyl-3-(3- Trifluoroacetylbenzylthiomethyl)Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1539

b:27.2
occ:1.00
 F25 A:FBQ1539 0.0 27.2 1.0
C22 A:FBQ1539 1.4 28.9 1.0
F24 A:FBQ1539 2.2 27.9 1.0
F23 A:FBQ1539 2.3 30.4 1.0
C21 A:FBQ1539 2.4 27.2 1.0
OG A:SER200 2.7 27.8 1.0
C17 A:FBQ1539 2.8 27.5 1.0
O A:HOH2148 3.0 30.2 1.0
C18 A:FBQ1539 3.0 27.5 1.0
CE1 A:PHE288 3.1 24.3 1.0
CZ A:PHE288 3.3 24.5 1.0
CE1 A:PHE331 3.5 26.6 1.0
C16 A:FBQ1539 3.7 28.6 1.0
O26 A:FBQ1539 3.8 26.5 1.0
CZ A:PHE331 3.8 28.1 1.0
C19 A:FBQ1539 4.1 28.4 1.0
CB A:SER200 4.1 26.4 1.0
NE2 A:HIS440 4.2 38.7 1.0
CZ A:PHE290 4.2 25.5 1.0
CD1 A:PHE288 4.3 25.0 1.0
CE2 A:PHE290 4.4 25.2 1.0
CZ2 A:TRP233 4.4 24.6 1.0
CE2 A:PHE288 4.5 23.1 1.0
CE2 A:TRP233 4.5 26.4 1.0
C15 A:FBQ1539 4.6 30.7 1.0
CE1 A:HIS440 4.7 39.6 1.0
CH2 A:TRP233 4.7 24.2 1.0
CD1 A:PHE331 4.7 25.3 1.0
C20 A:FBQ1539 4.8 29.6 1.0
CA A:SER200 4.8 26.5 1.0
CD2 A:HIS440 4.9 37.7 1.0
NE1 A:TRP233 4.9 25.3 1.0
CD2 A:TRP233 4.9 25.2 1.0
N A:ALA201 5.0 24.1 1.0

Fluorine binding site 4 out of 4 in 1hbj

Go back to Fluorine Binding Sites List in 1hbj
Fluorine binding site 4 out of 4 in the X-Ray Crystal Structure of Complex Between Torpedo Californica Ache and A Reversible Inhibitor, 4-Amino-5-Fluoro-2-Methyl-3-(3- Trifluoroacetylbenzylthiomethyl)Quinoline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Crystal Structure of Complex Between Torpedo Californica Ache and A Reversible Inhibitor, 4-Amino-5-Fluoro-2-Methyl-3-(3- Trifluoroacetylbenzylthiomethyl)Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1539

b:34.4
occ:1.00
 F27 A:FBQ1539 0.0 34.4 1.0
C7 A:FBQ1539 1.4 35.0 1.0
C8 A:FBQ1539 2.4 34.3 1.0
C3 A:FBQ1539 2.5 33.6 1.0
N11 A:FBQ1539 2.7 32.9 1.0
CE2 A:PHE330 2.9 26.2 1.0
C4 A:FBQ1539 3.0 32.5 1.0
CD1 A:TRP84 3.3 30.0 1.0
O A:HOH2018 3.5 40.0 1.0
CZ A:PHE330 3.6 30.7 1.0
CD2 A:PHE330 3.6 28.2 1.0
CZ2 A:TRP432 3.6 28.5 1.0
C9 A:FBQ1539 3.7 34.9 1.0
NE1 A:TRP84 3.7 28.2 1.0
C2 A:FBQ1539 3.8 33.1 1.0
O A:GLY80 4.0 34.0 1.0
CG A:TRP84 4.1 29.8 1.0
CA A:SER81 4.2 36.7 1.0
CH2 A:TRP432 4.2 30.4 1.0
C10 A:FBQ1539 4.2 34.0 1.0
C5 A:FBQ1539 4.4 34.5 1.0
OH A:TYR334 4.5 26.5 1.0
CB A:SER81 4.5 34.5 1.0
CE2 A:TRP432 4.6 27.6 1.0
CE2 A:TRP84 4.6 29.8 1.0
O A:SER81 4.7 38.4 1.0
CE1 A:PHE330 4.7 29.6 1.0
CG A:PHE330 4.7 29.6 1.0
CB A:TRP84 4.8 31.3 1.0
C A:GLY80 4.8 35.5 1.0
CD2 A:TRP84 4.9 29.6 1.0
N1 A:FBQ1539 4.9 32.4 1.0
OD2 A:ASP72 4.9 37.2 1.0
N A:SER81 4.9 34.9 1.0
NE1 A:TRP432 4.9 26.8 1.0

Reference:

C.Doucet-Personeni, P.D.Bentley, R.J.Fletcher, A.Kinkaid, G.Kryger, B.Pirard, A.Taylor, R.Taylor, J.Taylor, R.Viner, I.Silman, J.L.Sussman, H.M.Greenblatt, T.L.Lewis. A Structure-Based Design Approach to the Development of Novel, Reversible Ache Inhibitors J.Med.Chem. V. 44 3203 2001.
ISSN: ISSN 0022-2623
PubMed: 11563919
DOI: 10.1021/JM010826R
Page generated: Wed Jul 31 11:30:37 2024

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