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Fluorine in PDB 3ppm: Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase

Enzymatic activity of Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase

All present enzymatic activity of Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase:
3.5.1.99;

Protein crystallography data

The structure of Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase, PDB code: 3ppm was solved by M.Mileni, G.W.Han, D.L.Boger, R.C.Stevens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.94 / 1.78
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 103.692, 103.692, 254.705, 90.00, 90.00, 120.00
R / Rfree (%) 15.1 / 17.6

Other elements in 3ppm:

The structure of Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase (pdb code 3ppm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase, PDB code: 3ppm:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3ppm

Go back to Fluorine Binding Sites List in 3ppm
Fluorine binding site 1 out of 2 in the Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F603

b:17.4
occ:1.00
 OG A:SER241 2.5 15.9 1.0
N A:ILE238 2.6 13.3 1.0
N A:GLY239 2.7 16.6 1.0
N A:SER241 2.7 14.2 1.0
CB A:SER241 2.9 14.6 1.0
C13 A:JG1600 3.0 28.8 1.0
N A:GLY240 3.1 15.3 1.0
CA A:SER241 3.3 15.5 1.0
N9 A:JG1600 3.5 23.4 1.0
CA A:ASP237 3.5 14.5 1.0
C A:ASP237 3.5 15.6 1.0
C A:ILE238 3.5 14.8 1.0
CA A:ILE238 3.5 16.0 1.0
CA A:GLY239 3.5 16.3 1.0
C A:GLY239 3.7 17.5 1.0
C A:GLY240 3.8 16.4 1.0
CG2 A:ILE238 3.8 15.7 1.0
OD2 A:ASP237 3.8 14.4 1.0
C12 A:JG1600 3.9 24.1 1.0
C10 A:JG1600 3.9 20.1 1.0
CA A:GLY240 4.0 14.2 1.0
C16 A:JG1600 4.1 35.5 1.0
C15 A:JG1600 4.1 35.2 1.0
CG A:ASP237 4.2 15.9 1.0
CB A:ILE238 4.2 15.5 1.0
N8 A:JG1600 4.4 26.4 1.0
CB A:ASP237 4.4 13.2 1.0
N A:ASP237 4.5 14.2 1.0
O A:THR236 4.6 13.0 1.0
C A:SER241 4.7 14.5 1.0
O A:GLY239 4.7 16.3 1.0
O A:ASP237 4.7 16.2 1.0
O A:ILE238 4.7 14.8 1.0
O A:GLY240 4.9 14.3 1.0
OG A:SER217 4.9 15.7 1.0
OD1 A:ASP237 4.9 15.5 1.0
O14 A:JG1600 4.9 30.2 1.0

Fluorine binding site 2 out of 2 in 3ppm

Go back to Fluorine Binding Sites List in 3ppm
Fluorine binding site 2 out of 2 in the Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:16.5
occ:1.00
 OG B:SER241 2.5 14.2 1.0
N B:ILE238 2.7 11.6 1.0
N B:GLY239 2.7 14.8 1.0
N B:SER241 2.7 15.8 1.0
CB B:SER241 2.8 12.6 1.0
C13 B:JG1600 3.0 31.0 1.0
N B:GLY240 3.2 12.8 1.0
CA B:SER241 3.3 15.5 1.0
N9 B:JG1600 3.4 24.3 1.0
CA B:ASP237 3.5 12.4 1.0
C B:ILE238 3.5 14.0 1.0
CA B:ILE238 3.5 13.4 1.0
C B:ASP237 3.5 13.9 1.0
CA B:GLY239 3.6 13.1 1.0
C B:GLY239 3.7 15.5 1.0
CG2 B:ILE238 3.8 18.4 1.0
C B:GLY240 3.8 15.0 1.0
OD2 B:ASP237 3.8 12.8 1.0
C12 B:JG1600 3.8 30.1 1.0
C10 B:JG1600 3.9 23.5 1.0
CA B:GLY240 4.0 12.4 1.0
C15 B:JG1600 4.1 36.3 1.0
C16 B:JG1600 4.2 32.8 1.0
CG B:ASP237 4.2 14.5 1.0
CB B:ILE238 4.2 15.0 1.0
N8 B:JG1600 4.3 27.3 1.0
CB B:ASP237 4.5 15.0 1.0
N B:ASP237 4.6 13.6 1.0
O B:THR236 4.7 12.8 1.0
C B:SER241 4.7 13.3 1.0
O B:GLY239 4.7 14.5 1.0
O B:ILE238 4.7 13.6 1.0
O B:ASP237 4.7 14.2 1.0
O B:GLY240 4.9 16.4 1.0
OG B:SER217 4.9 14.4 1.0
OD1 B:ASP237 4.9 14.9 1.0
O11 B:JG1600 4.9 27.4 1.0
O14 B:JG1600 4.9 28.8 1.0

Reference:

M.Mileni, J.Garfunkle, C.Ezzili, B.F.Cravatt, R.C.Stevens, D.L.Boger. Fluoride-Mediated Capture of A Noncovalent Bound State of A Reversible Covalent Enzyme Inhibitor: X-Ray Crystallographic Analysis of An Exceptionally Potent Alpha-Ketoheterocycle Inhibitor of Fatty Acid Amide Hydrolase. J.Am.Chem.Soc. V. 133 4092 2011.
ISSN: ISSN 0002-7863
PubMed: 21355555
DOI: 10.1021/JA110877Y
Page generated: Sun Dec 13 11:53:22 2020

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