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Fluorine in PDB 4l4l: Structural Analysis of A Phosphoribosylated Inhibitor in Complex with Human Nicotinamide Phosphoribosyltransferase

Enzymatic activity of Structural Analysis of A Phosphoribosylated Inhibitor in Complex with Human Nicotinamide Phosphoribosyltransferase

All present enzymatic activity of Structural Analysis of A Phosphoribosylated Inhibitor in Complex with Human Nicotinamide Phosphoribosyltransferase:
2.4.2.12;

Protein crystallography data

The structure of Structural Analysis of A Phosphoribosylated Inhibitor in Complex with Human Nicotinamide Phosphoribosyltransferase, PDB code: 4l4l was solved by A.Oh, Y.Ho, M.Zak, Y.Liu, P.Yuen, X.Zheng, S.P.Dragovich, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.85 / 2.12
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.215, 106.857, 83.021, 90.00, 96.53, 90.00
R / Rfree (%) 18.7 / 22.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structural Analysis of A Phosphoribosylated Inhibitor in Complex with Human Nicotinamide Phosphoribosyltransferase (pdb code 4l4l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structural Analysis of A Phosphoribosylated Inhibitor in Complex with Human Nicotinamide Phosphoribosyltransferase, PDB code: 4l4l:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4l4l

Go back to Fluorine Binding Sites List in 4l4l
Fluorine binding site 1 out of 4 in the Structural Analysis of A Phosphoribosylated Inhibitor in Complex with Human Nicotinamide Phosphoribosyltransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Analysis of A Phosphoribosylated Inhibitor in Complex with Human Nicotinamide Phosphoribosyltransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:33.3
occ:1.00
 F1 A:1XC601 0.0 33.3 1.0
C2 A:1XC601 1.4 32.1 1.0
C47 A:1XC601 2.4 29.6 1.0
C3 A:1XC601 2.4 32.4 1.0
CD1 A:TYR188 3.4 10.8 1.0
C45 A:1XC601 3.6 29.9 1.0
C4 A:1XC601 3.6 32.3 1.0
CE1 A:TYR188 3.7 11.5 1.0
O A:HOH716 3.9 12.6 1.0
C44 A:1XC601 4.1 30.6 1.0
O A:TYR240 4.2 15.7 1.0
CA A:SER241 4.4 12.8 1.0
CG A:TYR188 4.4 11.7 1.0
C A:TYR240 4.4 14.9 1.0
CE1 A:HIS191 4.5 13.8 1.0
ND1 A:HIS191 4.6 12.9 1.0
CG1 A:VAL242 4.6 16.1 1.0
N A:SER241 4.6 13.1 1.0
CB A:TYR240 4.6 14.1 1.0
C A:SER241 4.7 14.6 1.0
O A:HOH917 4.7 31.6 1.0
F46 A:1XC601 4.7 31.5 1.0
CB A:TYR188 4.8 12.4 1.0
CA A:GLY217 4.8 10.4 1.0
O A:HOH880 4.8 25.1 1.0
CZ A:TYR188 4.9 15.3 1.0
O A:HOH921 4.9 40.6 1.0

Fluorine binding site 2 out of 4 in 4l4l

Go back to Fluorine Binding Sites List in 4l4l
Fluorine binding site 2 out of 4 in the Structural Analysis of A Phosphoribosylated Inhibitor in Complex with Human Nicotinamide Phosphoribosyltransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Analysis of A Phosphoribosylated Inhibitor in Complex with Human Nicotinamide Phosphoribosyltransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:31.5
occ:1.00
 F46 A:1XC601 0.0 31.5 1.0
C45 A:1XC601 1.3 29.9 1.0
C47 A:1XC601 2.4 29.6 1.0
C44 A:1XC601 2.4 30.6 1.0
O A:HOH917 3.3 31.6 1.0
C2 A:1XC601 3.6 32.1 1.0
C4 A:1XC601 3.6 32.3 1.0
CG A:PRO273 3.7 14.2 1.0
CB A:PRO273 3.7 13.7 1.0
C3 A:1XC601 4.1 32.4 1.0
CG1 A:VAL242 4.2 16.1 1.0
CD1 A:ILE309 4.3 14.4 1.0
CG2 A:VAL242 4.7 18.4 1.0
F1 A:1XC601 4.7 33.3 1.0
O1 A:EDO605 5.0 32.6 1.0

Fluorine binding site 3 out of 4 in 4l4l

Go back to Fluorine Binding Sites List in 4l4l
Fluorine binding site 3 out of 4 in the Structural Analysis of A Phosphoribosylated Inhibitor in Complex with Human Nicotinamide Phosphoribosyltransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Analysis of A Phosphoribosylated Inhibitor in Complex with Human Nicotinamide Phosphoribosyltransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:34.8
occ:1.00
 F1 B:1XC601 0.0 34.8 1.0
C2 B:1XC601 1.4 34.7 1.0
C3 B:1XC601 2.4 35.6 1.0
C47 B:1XC601 2.4 35.3 1.0
CD1 B:TYR188 3.3 14.0 1.0
CE1 B:TYR188 3.6 15.2 1.0
C45 B:1XC601 3.6 35.3 1.0
C4 B:1XC601 3.6 37.0 1.0
O B:HOH707 4.1 7.2 1.0
O B:TYR240 4.1 12.6 1.0
C44 B:1XC601 4.1 36.6 1.0
C B:TYR240 4.3 9.5 1.0
CG B:TYR188 4.4 13.1 1.0
CA B:SER241 4.4 14.9 1.0
CB B:TYR240 4.5 9.4 1.0
CG1 B:VAL242 4.5 12.7 1.0
N B:SER241 4.5 11.9 1.0
C B:SER241 4.6 15.7 1.0
CE1 B:HIS191 4.6 11.3 1.0
ND1 B:HIS191 4.7 10.7 1.0
F46 B:1XC601 4.7 33.7 1.0
CZ B:TYR188 4.8 14.1 1.0
CB B:TYR188 4.8 10.7 1.0
CA B:GLY217 4.8 11.5 1.0
O B:SER241 5.0 14.2 1.0

Fluorine binding site 4 out of 4 in 4l4l

Go back to Fluorine Binding Sites List in 4l4l
Fluorine binding site 4 out of 4 in the Structural Analysis of A Phosphoribosylated Inhibitor in Complex with Human Nicotinamide Phosphoribosyltransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural Analysis of A Phosphoribosylated Inhibitor in Complex with Human Nicotinamide Phosphoribosyltransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:33.7
occ:1.00
 F46 B:1XC601 0.0 33.7 1.0
C45 B:1XC601 1.3 35.3 1.0
C47 B:1XC601 2.4 35.3 1.0
C44 B:1XC601 2.4 36.6 1.0
C4 B:1XC601 3.6 37.0 1.0
C2 B:1XC601 3.6 34.7 1.0
CB B:PRO273 3.8 10.6 1.0
CG B:PRO273 3.8 10.3 1.0
C3 B:1XC601 4.1 35.6 1.0
CG1 B:VAL242 4.2 12.7 1.0
CD1 B:ILE309 4.3 9.5 1.0
F1 B:1XC601 4.7 34.8 1.0
CG2 B:VAL242 4.9 12.8 1.0

Reference:

A.Oh, Y.C.Ho, M.Zak, Y.Liu, X.Chen, P.W.Yuen, X.Zheng, Y.Liu, P.S.Dragovich, W.Wang. Structural and Biochemical Analyses of the Catalysis and Potency Impact of Inhibitor Phosphoribosylation By Human Nicotinamide Phosphoribosyltransferase. Chembiochem V. 15 1121 2014.
ISSN: ISSN 1439-4227
PubMed: 24797455
DOI: 10.1002/CBIC.201402023
Page generated: Thu Aug 1 03:21:59 2024

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