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Fluorine in PDB 4l4m: 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: 4l4m 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) 37.10 / 2.44
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.579, 107.056, 82.998, 90.00, 96.47, 90.00
R / Rfree (%) 20.8 / 25.1

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 4l4m). 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: 4l4m:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4l4m

Go back to Fluorine Binding Sites List in 4l4m
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:56.2
occ:1.00
 F29 A:1XD601 0.0 56.2 1.0
C27 A:1XD601 1.4 57.2 1.0
C28 A:1XD601 2.4 57.8 1.0
C26 A:1XD601 2.4 57.6 1.0
CD1 A:TYR188 3.5 15.3 1.0
C23 A:1XD601 3.6 58.9 1.0
C25 A:1XD601 3.6 58.2 1.0
O A:HOH837 3.8 18.0 1.0
CE1 A:TYR188 3.8 15.8 1.0
O A:TYR240 3.9 12.7 1.0
C24 A:1XD601 4.1 59.1 1.0
C A:TYR240 4.2 14.0 1.0
CA A:SER241 4.2 17.6 1.0
CE1 A:HIS191 4.2 13.9 1.0
ND1 A:HIS191 4.3 13.5 1.0
N A:SER241 4.3 15.9 1.0
CA A:GLY217 4.5 9.8 1.0
CB A:TYR240 4.5 12.5 1.0
C A:SER241 4.6 19.3 1.0
CG A:TYR188 4.6 12.5 1.0
CG1 A:VAL242 4.7 17.7 1.0
F30 A:1XD601 4.7 57.9 1.0
CA A:TYR240 5.0 12.1 1.0
O A:SER241 5.0 20.6 1.0
N A:VAL242 5.0 19.0 1.0

Fluorine binding site 2 out of 4 in 4l4m

Go back to Fluorine Binding Sites List in 4l4m
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:57.9
occ:1.00
 F30 A:1XD601 0.0 57.9 1.0
C25 A:1XD601 1.4 58.2 1.0
C26 A:1XD601 2.4 57.6 1.0
C24 A:1XD601 2.4 59.1 1.0
C23 A:1XD601 3.6 58.9 1.0
C27 A:1XD601 3.6 57.2 1.0
O A:HOH830 3.7 16.2 1.0
CB A:PRO273 3.9 11.3 1.0
CG A:PRO273 3.9 10.6 1.0
CG1 A:VAL242 4.0 17.7 1.0
C28 A:1XD601 4.1 57.8 1.0
CD1 A:ILE309 4.3 13.6 1.0
O A:HOH826 4.4 28.4 1.0
F29 A:1XD601 4.7 56.2 1.0
CG2 A:VAL242 5.0 20.0 1.0

Fluorine binding site 3 out of 4 in 4l4m

Go back to Fluorine Binding Sites List in 4l4m
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:63.4
occ:1.00
 F29 B:1XD601 0.0 63.4 1.0
C27 B:1XD601 1.4 64.2 1.0
C26 B:1XD601 2.4 63.9 1.0
C28 B:1XD601 2.4 64.8 1.0
C23 B:1XD601 3.6 65.4 1.0
C25 B:1XD601 3.6 63.8 1.0
CG1 B:VAL242 3.8 16.4 1.0
CB B:PRO273 3.9 16.6 1.0
C24 B:1XD601 4.1 64.8 1.0
CG B:PRO273 4.2 14.9 1.0
CD1 B:ILE309 4.3 4.5 1.0
F30 B:1XD601 4.7 62.7 1.0
CG2 B:VAL242 4.9 16.0 1.0
CB B:VAL242 4.9 17.0 1.0

Fluorine binding site 4 out of 4 in 4l4m

Go back to Fluorine Binding Sites List in 4l4m
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:62.7
occ:1.00
 F30 B:1XD601 0.0 62.7 1.0
C25 B:1XD601 1.4 63.8 1.0
C26 B:1XD601 2.4 63.9 1.0
C24 B:1XD601 2.4 64.8 1.0
CD1 B:TYR188 3.4 16.7 1.0
C27 B:1XD601 3.6 64.2 1.0
C23 B:1XD601 3.6 65.4 1.0
CE1 B:TYR188 3.8 17.1 1.0
O B:HOH782 3.9 1.9 1.0
O B:TYR240 4.0 9.1 1.0
C28 B:1XD601 4.1 64.8 1.0
C B:TYR240 4.2 8.3 1.0
CB B:TYR240 4.4 4.8 1.0
CA B:SER241 4.4 16.4 1.0
CE1 B:HIS191 4.4 8.6 1.0
N B:SER241 4.4 12.3 1.0
CG B:TYR188 4.4 14.0 1.0
ND1 B:HIS191 4.5 7.4 1.0
CA B:GLY217 4.6 14.2 1.0
CG1 B:VAL242 4.6 16.4 1.0
C B:SER241 4.7 18.1 1.0
F29 B:1XD601 4.7 63.4 1.0
CB B:TYR188 4.8 11.3 1.0
CA B:TYR240 4.9 6.8 1.0
N B:VAL242 4.9 18.7 1.0
CZ B:TYR188 5.0 17.4 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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