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Fluorine in PDB 2wap: 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845

Enzymatic activity of 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845

All present enzymatic activity of 3D-Crystal Structure of Humanized-Rat Fatty Acid Amide Hydrolase (Faah) Conjugated with the Drug-Like Urea Inhibitor Pf-3845:
3.5.1.4;

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, PDB code: 2wap was solved by M.Mileni, S.Kamtekar, R.C.Stevens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.01 / 2.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 102.770, 105.200, 148.030, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 23.2

Other elements in 2wap:

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

Chlorine (Cl) 1 atom
Sodium (Na) 3 atoms

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 (pdb code 2wap). 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, PDB code: 2wap:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2wap

Go back to Fluorine Binding Sites List in 2wap
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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1574

b:35.6
occ:1.00
 F28 A:PIX1574 0.0 35.6 1.0
C25 A:PIX1574 1.3 35.0 1.0
F27 A:PIX1574 2.1 36.7 1.0
F26 A:PIX1574 2.1 34.7 1.0
C24 A:PIX1574 2.3 35.1 1.0
C23 A:PIX1574 2.8 35.7 1.0
CB A:LEU372 3.4 32.6 1.0
OH A:TYR335 3.4 32.2 1.0
C A:LEU372 3.4 32.7 1.0
C21 A:PIX1574 3.6 34.6 1.0
O A:LEU372 3.6 33.0 1.0
N A:GLU373 3.6 32.5 1.0
CA A:GLU373 3.7 32.5 1.0
CG A:GLU373 3.8 32.8 1.0
CA A:LEU372 4.0 32.6 1.0
OG1 A:THR377 4.1 31.8 1.0
CZ A:TYR335 4.1 31.2 1.0
N24 A:PIX1574 4.1 35.1 1.0
CE1 A:TYR335 4.2 31.8 1.0
CB A:GLU373 4.4 32.3 1.0
CG A:LEU372 4.5 32.4 1.0
C20 A:PIX1574 4.7 34.0 1.0
CD1 A:LEU372 4.8 32.6 1.0
CD2 A:LEU372 4.9 31.7 1.0
C19 A:PIX1574 4.9 34.4 1.0
C A:GLU373 5.0 32.6 1.0

Fluorine binding site 2 out of 6 in 2wap

Go back to Fluorine Binding Sites List in 2wap
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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1574

b:34.7
occ:1.00
 F26 A:PIX1574 0.0 34.7 1.0
C25 A:PIX1574 1.3 35.0 1.0
F28 A:PIX1574 2.1 35.6 1.0
F27 A:PIX1574 2.2 36.7 1.0
C24 A:PIX1574 2.3 35.1 1.0
C21 A:PIX1574 2.8 34.6 1.0
CZ3 A:TRP531 3.3 33.1 1.0
OH A:TYR335 3.5 32.2 1.0
C23 A:PIX1574 3.6 35.7 1.0
CH2 A:TRP531 3.7 33.0 1.0
CE1 A:TYR335 4.0 31.8 1.0
C20 A:PIX1574 4.1 34.0 1.0
CZ A:TYR335 4.2 31.2 1.0
CA A:GLY489 4.2 34.2 1.0
CE3 A:TRP531 4.3 32.8 1.0
O A:THR488 4.4 34.0 1.0
CD2 A:PHE432 4.5 34.1 1.0
N24 A:PIX1574 4.7 35.1 1.0
N A:GLY489 4.8 33.9 1.0
C A:THR488 4.8 33.7 1.0
C19 A:PIX1574 4.9 34.4 1.0
CZ2 A:TRP531 4.9 32.6 1.0
CG A:GLU373 4.9 32.8 1.0
O A:GLY489 5.0 34.5 1.0

Fluorine binding site 3 out of 6 in 2wap

Go back to Fluorine Binding Sites List in 2wap
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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1574

b:36.7
occ:1.00
 F27 A:PIX1574 0.0 36.7 1.0
C25 A:PIX1574 1.3 35.0 1.0
F28 A:PIX1574 2.1 35.6 1.0
F26 A:PIX1574 2.2 34.7 1.0
C24 A:PIX1574 2.3 35.1 1.0
C21 A:PIX1574 3.1 34.6 1.0
C23 A:PIX1574 3.2 35.7 1.0
CE1 A:TYR335 3.4 31.8 1.0
CB A:LEU372 3.8 32.6 1.0
CG1 A:VAL491 3.9 35.7 1.0
OH A:TYR335 3.9 32.2 1.0
O A:GLY489 4.0 34.5 1.0
CZ A:TYR335 4.0 31.2 1.0
CD1 A:LEU372 4.1 32.6 1.0
CG A:LEU372 4.3 32.4 1.0
CD1 A:TYR335 4.3 31.6 1.0
CD2 A:LEU372 4.3 31.7 1.0
N24 A:PIX1574 4.3 35.1 1.0
C20 A:PIX1574 4.4 34.0 1.0
CA A:GLY489 4.4 34.2 1.0
O A:THR488 4.4 34.0 1.0
C A:GLY489 4.6 34.3 1.0
N A:SER492 4.7 35.4 1.0
CB A:SER492 4.8 35.6 1.0
CA A:SER492 4.8 35.4 1.0
C19 A:PIX1574 4.8 34.4 1.0
CA A:LEU372 4.8 32.6 1.0
C A:LEU372 4.9 32.7 1.0

Fluorine binding site 4 out of 6 in 2wap

Go back to Fluorine Binding Sites List in 2wap
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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1574

b:29.1
occ:1.00
 F28 B:PIX1574 0.0 29.1 1.0
C25 B:PIX1574 1.3 29.1 1.0
F26 B:PIX1574 2.1 30.3 1.0
F27 B:PIX1574 2.2 29.2 1.0
C24 B:PIX1574 2.3 29.0 1.0
C23 B:PIX1574 2.8 28.7 1.0
O B:LEU372 3.5 33.0 1.0
C B:LEU372 3.5 32.7 1.0
C21 B:PIX1574 3.5 28.6 1.0
CA B:GLU373 3.6 32.4 1.0
OH B:TYR335 3.6 30.6 1.0
N B:GLU373 3.6 32.5 1.0
CG B:GLU373 3.7 32.4 1.0
CB B:LEU372 3.8 32.4 1.0
OG1 B:THR377 3.9 33.2 1.0
N24 B:PIX1574 4.1 28.6 1.0
CB B:GLU373 4.2 32.1 1.0
CA B:LEU372 4.2 32.5 1.0
CZ B:TYR335 4.3 31.2 1.0
CE1 B:TYR335 4.5 31.2 1.0
C20 B:PIX1574 4.7 28.2 1.0
C B:GLU373 4.8 32.7 1.0
CD2 B:PHE432 4.9 33.1 1.0
C19 B:PIX1574 4.9 27.9 1.0
CG B:LEU372 5.0 32.1 1.0

Fluorine binding site 5 out of 6 in 2wap

Go back to Fluorine Binding Sites List in 2wap
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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1574

b:30.3
occ:1.00
 F26 B:PIX1574 0.0 30.3 1.0
C25 B:PIX1574 1.3 29.1 1.0
F28 B:PIX1574 2.1 29.1 1.0
F27 B:PIX1574 2.2 29.2 1.0
C24 B:PIX1574 2.3 29.0 1.0
C21 B:PIX1574 2.7 28.6 1.0
CZ3 B:TRP531 3.2 36.6 1.0
CH2 B:TRP531 3.5 36.7 1.0
C23 B:PIX1574 3.6 28.7 1.0
OH B:TYR335 3.6 30.6 1.0
CE1 B:TYR335 3.9 31.2 1.0
C20 B:PIX1574 4.0 28.2 1.0
CA B:GLY489 4.1 34.7 1.0
CZ B:TYR335 4.2 31.2 1.0
O B:THR488 4.3 33.9 1.0
CE3 B:TRP531 4.3 36.8 1.0
N B:GLY489 4.6 34.3 1.0
C B:THR488 4.6 33.8 1.0
N24 B:PIX1574 4.6 28.6 1.0
CD2 B:PHE432 4.6 33.1 1.0
CZ2 B:TRP531 4.7 36.6 1.0
C19 B:PIX1574 4.8 27.9 1.0
O B:GLY489 4.9 35.2 1.0
CG1 B:VAL491 5.0 36.8 1.0
C B:GLY489 5.0 35.3 1.0

Fluorine binding site 6 out of 6 in 2wap

Go back to Fluorine Binding Sites List in 2wap
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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1574

b:29.2
occ:1.00
 F27 B:PIX1574 0.0 29.2 1.0
C25 B:PIX1574 1.3 29.1 1.0
F28 B:PIX1574 2.2 29.1 1.0
F26 B:PIX1574 2.2 30.3 1.0
C24 B:PIX1574 2.3 29.0 1.0
C23 B:PIX1574 3.1 28.7 1.0
C21 B:PIX1574 3.2 28.6 1.0
CE1 B:TYR335 3.5 31.2 1.0
CB B:LEU372 3.6 32.4 1.0
OH B:TYR335 4.0 30.6 1.0
CZ B:TYR335 4.0 31.2 1.0
CG1 B:VAL491 4.0 36.8 1.0
CD1 B:LEU372 4.0 32.8 1.0
CG B:LEU372 4.2 32.1 1.0
O B:GLY489 4.3 35.2 1.0
CD2 B:LEU372 4.3 30.9 1.0
CD1 B:TYR335 4.3 31.3 1.0
N24 B:PIX1574 4.3 28.6 1.0
C20 B:PIX1574 4.4 28.2 1.0
C B:LEU372 4.6 32.7 1.0
CA B:LEU372 4.6 32.5 1.0
CA B:GLY489 4.6 34.7 1.0
O B:LEU372 4.7 33.0 1.0
O B:THR488 4.8 33.9 1.0
CB B:SER492 4.8 36.4 1.0
C B:GLY489 4.8 35.3 1.0
CA B:SER492 4.8 36.6 1.0
C19 B:PIX1574 4.9 27.9 1.0
N B:SER492 4.9 36.6 1.0
N B:GLU373 5.0 32.5 1.0

Reference:

K.Ahn, D.S.Johnson, M.Mileni, D.Beidler, J.Z.Long, M.K.Mckinney, E.Weerapana, N.Sadagopan, M.Liimatta, S.E.Smith, S.Lazerwith, C.Stiff, S.Kamtekar, K.Bhattacharya, Y.Zhang, S.Swaney, K.Vanbecelaere, R.C.Stevens, B.F.Cravatt. Discovery and Characterization of A Highly Selective Faah Inhibitor That Reduces Inflammatory Pain. Chem.Biol. V. 16 411 2009.
ISSN: ISSN 1074-5521
PubMed: 19389627
DOI: 10.1016/J.CHEMBIOL.2009.02.013
Page generated: Wed Jul 31 16:22:59 2024

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