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Fluorine in PDB 3lj6: 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution

Protein crystallography data

The structure of 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution, PDB code: 3lj6 was solved by M.Mileni, R.C.Stevens, S.Kamtekar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.62 / 2.42
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 71.590, 105.320, 221.560, 90.00, 90.00, 90.00
R / Rfree (%) 16.1 / 20

Other elements in 3lj6:

The structure of 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution (pdb code 3lj6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution, PDB code: 3lj6:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3lj6

Go back to Fluorine Binding Sites List in 3lj6
Fluorine binding site 1 out of 6 in the 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:30.4
occ:1.00
 F28 A:PIX1 0.0 30.4 1.0
C25 A:PIX1 1.3 34.8 1.0
F27 A:PIX1 2.2 34.9 1.0
F26 A:PIX1 2.2 36.4 1.0
C24 A:PIX1 2.4 30.1 1.0
C21 A:PIX1 2.8 27.2 1.0
OH A:TYR335 3.4 21.5 1.0
CB A:LEU372 3.5 16.1 1.0
C23 A:PIX1 3.6 23.4 1.0
CG A:GLU373 3.6 18.5 1.0
C A:LEU372 3.6 21.6 1.0
O A:LEU372 3.7 21.7 1.0
N A:GLU373 3.8 19.6 1.0
CA A:GLU373 3.8 20.4 1.0
C20 A:PIX1 4.2 27.0 1.0
CZ A:TYR335 4.2 25.3 1.0
CA A:LEU372 4.2 23.1 1.0
OG1 A:THR377 4.2 19.9 1.0
CB A:GLU373 4.3 15.2 1.0
CE1 A:TYR335 4.4 20.6 1.0
N24 A:PIX1 4.7 24.9 1.0
CG A:LEU372 4.7 17.6 1.0
CD1 A:LEU372 4.8 15.9 1.0
CD A:GLU373 4.8 20.7 1.0
C19 A:PIX1 4.9 24.6 1.0
OE1 A:GLU373 5.0 22.7 1.0

Fluorine binding site 2 out of 6 in 3lj6

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Fluorine binding site 2 out of 6 in the 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:36.4
occ:1.00
 F26 A:PIX1 0.0 36.4 1.0
C25 A:PIX1 1.3 34.8 1.0
F27 A:PIX1 2.1 34.9 1.0
F28 A:PIX1 2.2 30.4 1.0
C24 A:PIX1 2.3 30.1 1.0
C23 A:PIX1 2.7 23.4 1.0
CZ3 A:TRP531 3.2 29.5 1.0
OH A:TYR335 3.6 21.5 1.0
C21 A:PIX1 3.6 27.2 1.0
CH2 A:TRP531 3.7 33.6 1.0
CA A:GLY489 3.9 25.0 1.0
CE1 A:TYR335 4.0 20.6 1.0
N24 A:PIX1 4.0 24.9 1.0
CE3 A:TRP531 4.2 26.6 1.0
CZ A:TYR335 4.2 25.3 1.0
O A:THR488 4.2 26.2 1.0
N A:GLY489 4.4 27.4 1.0
C A:THR488 4.6 27.2 1.0
C20 A:PIX1 4.7 27.0 1.0
CD2 A:PHE432 4.8 21.6 1.0
C19 A:PIX1 4.9 24.6 1.0
C A:GLY489 4.9 25.1 1.0
O A:GLY489 4.9 26.6 1.0
CZ2 A:TRP531 4.9 36.2 1.0
CG2 A:VAL491 5.0 19.3 1.0

Fluorine binding site 3 out of 6 in 3lj6

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Fluorine binding site 3 out of 6 in the 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:34.9
occ:1.00
 F27 A:PIX1 0.0 34.9 1.0
C25 A:PIX1 1.3 34.8 1.0
F26 A:PIX1 2.1 36.4 1.0
F28 A:PIX1 2.2 30.4 1.0
C24 A:PIX1 2.3 30.1 1.0
C21 A:PIX1 3.1 27.2 1.0
C23 A:PIX1 3.1 23.4 1.0
CB A:LEU372 3.6 16.1 1.0
CE1 A:TYR335 3.6 20.6 1.0
CD1 A:LEU372 3.8 15.9 1.0
OH A:TYR335 4.0 21.5 1.0
CG2 A:VAL491 4.1 19.3 1.0
CZ A:TYR335 4.1 25.3 1.0
CG A:LEU372 4.1 17.6 1.0
CD2 A:LEU372 4.3 15.9 1.0
O A:GLY489 4.3 26.6 1.0
N24 A:PIX1 4.3 24.9 1.0
C20 A:PIX1 4.3 27.0 1.0
CA A:GLY489 4.4 25.0 1.0
CD1 A:TYR335 4.5 13.6 1.0
O A:THR488 4.7 26.2 1.0
CA A:LEU372 4.7 23.1 1.0
CA A:SER492 4.7 23.6 1.0
N A:SER492 4.8 20.4 1.0
CB A:SER492 4.8 17.4 1.0
C A:GLY489 4.8 25.1 1.0
C A:LEU372 4.8 21.6 1.0
C19 A:PIX1 4.8 24.6 1.0
O A:LEU372 4.9 21.7 1.0

Fluorine binding site 4 out of 6 in 3lj6

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Fluorine binding site 4 out of 6 in the 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:28.6
occ:1.00
 F28 B:PIX1 0.0 28.6 1.0
C25 B:PIX1 1.3 29.1 1.0
F27 B:PIX1 2.1 22.8 1.0
F26 B:PIX1 2.2 31.4 1.0
C24 B:PIX1 2.3 27.0 1.0
C21 B:PIX1 2.7 16.4 1.0
O B:HOH781 3.3 27.8 1.0
OH B:TYR335 3.4 23.0 1.0
O B:LEU372 3.5 22.2 1.0
C B:LEU372 3.5 20.2 1.0
C23 B:PIX1 3.5 19.9 1.0
CB B:LEU372 3.5 17.9 1.0
CG B:GLU373 3.7 18.5 1.0
N B:GLU373 3.7 21.2 1.0
CA B:GLU373 3.8 22.5 1.0
CZ B:TYR335 4.0 25.9 1.0
C20 B:PIX1 4.1 19.0 1.0
CA B:LEU372 4.1 19.9 1.0
OG1 B:THR377 4.2 23.2 1.0
CE1 B:TYR335 4.3 19.4 1.0
CB B:GLU373 4.4 13.7 1.0
N24 B:PIX1 4.6 24.1 1.0
CG B:LEU372 4.7 22.8 1.0
C19 B:PIX1 4.9 23.5 1.0
CD1 B:LEU372 4.9 18.5 1.0
CD B:GLU373 4.9 19.4 1.0
CE2 B:TYR335 4.9 23.1 1.0
OE1 B:GLU373 5.0 23.2 1.0

Fluorine binding site 5 out of 6 in 3lj6

Go back to Fluorine Binding Sites List in 3lj6
Fluorine binding site 5 out of 6 in the 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:31.4
occ:1.00
 F26 B:PIX1 0.0 31.4 1.0
C25 B:PIX1 1.3 29.1 1.0
F27 B:PIX1 2.2 22.8 1.0
F28 B:PIX1 2.2 28.6 1.0
C24 B:PIX1 2.3 27.0 1.0
C23 B:PIX1 2.7 19.9 1.0
O B:HOH781 3.2 27.8 1.0
OH B:TYR335 3.3 23.0 1.0
CZ3 B:TRP531 3.4 22.3 1.0
C21 B:PIX1 3.6 16.4 1.0
CH2 B:TRP531 3.7 21.9 1.0
CE1 B:TYR335 3.9 19.4 1.0
N24 B:PIX1 4.0 24.1 1.0
CA B:GLY489 4.0 15.3 1.0
CZ B:TYR335 4.0 25.9 1.0
O B:THR488 4.2 19.9 1.0
CE3 B:TRP531 4.4 23.9 1.0
N B:GLY489 4.5 21.6 1.0
C B:THR488 4.6 15.8 1.0
C20 B:PIX1 4.7 19.0 1.0
O B:GLY489 4.8 19.1 1.0
CD2 B:PHE432 4.8 16.2 1.0
C19 B:PIX1 4.8 23.5 1.0
CZ2 B:TRP531 4.9 19.3 1.0
C B:GLY489 4.9 16.2 1.0
CG2 B:THR488 4.9 40.1 1.0
CG2 B:VAL491 5.0 14.3 1.0

Fluorine binding site 6 out of 6 in 3lj6

Go back to Fluorine Binding Sites List in 3lj6
Fluorine binding site 6 out of 6 in the 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845 at 2.42A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:22.8
occ:1.00
 F27 B:PIX1 0.0 22.8 1.0
C25 B:PIX1 1.3 29.1 1.0
F28 B:PIX1 2.1 28.6 1.0
F26 B:PIX1 2.2 31.4 1.0
C24 B:PIX1 2.3 27.0 1.0
C21 B:PIX1 3.1 16.4 1.0
C23 B:PIX1 3.2 19.9 1.0
CE1 B:TYR335 3.5 19.4 1.0
CB B:LEU372 3.7 17.9 1.0
OH B:TYR335 3.9 23.0 1.0
CZ B:TYR335 3.9 25.9 1.0
CD1 B:LEU372 4.0 18.5 1.0
CG2 B:VAL491 4.0 14.3 1.0
O B:GLY489 4.1 19.1 1.0
CG B:LEU372 4.2 22.8 1.0
CD2 B:LEU372 4.3 22.4 1.0
CD1 B:TYR335 4.3 21.7 1.0
C20 B:PIX1 4.3 19.0 1.0
N24 B:PIX1 4.4 24.1 1.0
CA B:GLY489 4.5 15.3 1.0
CA B:SER492 4.6 11.7 1.0
N B:SER492 4.6 12.5 1.0
CB B:SER492 4.6 12.2 1.0
O B:THR488 4.6 19.9 1.0
C B:GLY489 4.7 16.2 1.0
CA B:LEU372 4.7 19.9 1.0
C B:LEU372 4.8 20.2 1.0
O B:LEU372 4.8 22.2 1.0
O B:HOH781 4.8 27.8 1.0
C19 B:PIX1 4.8 23.5 1.0
CE2 B:TYR335 5.0 23.1 1.0

Reference:

M.Mileni, S.Kamtekar, D.C.Wood, T.E.Benson, B.F.Cravatt, R.C.Stevens. Crystal Structure of Fatty Acid Amide Hydrolase Bound to the Carbamate Inhibitor URB597: Discovery of A Deacylating Water Molecule and Insight Into Enzyme Inactivation J.Mol.Biol. V. 400 743 2010.
ISSN: ISSN 0022-2836
PubMed: 20493882
DOI: 10.1016/J.JMB.2010.05.034
Page generated: Wed Jul 31 20:31:27 2024

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