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Fluorine in PDB 4lts: Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors

Enzymatic activity of Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors

All present enzymatic activity of Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors:
2.4.2.12;

Protein crystallography data

The structure of Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors, PDB code: 4lts was solved by X.Zheng, T.Baumeister, A.J.Buckmelter, M.Caligiuri, K.H.Clodfelter, B.Han, Y.Ho, N.Kley, J.Lin, D.J.Reynoids, G.Sharma, C.C.Smith, Z.Wang, P.S.Dragovich, A.Oh, W.Wang, M.Zak, L Wang, P.Yuen, K.W.Bair, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.42 / 1.69
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.782, 106.314, 82.940, 90.00, 96.55, 90.00
R / Rfree (%) 15.7 / 19

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors (pdb code 4lts). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors, PDB code: 4lts:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4lts

Go back to Fluorine Binding Sites List in 4lts
Fluorine binding site 1 out of 6 in the Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:29.1
occ:1.00
 F31 A:LTS601 0.0 29.1 1.0
C30 A:LTS601 1.4 25.3 1.0
F32 A:LTS601 2.2 35.2 1.0
F33 A:LTS601 2.2 26.8 1.0
O29 A:LTS601 2.3 24.6 1.0
C3 A:LTS601 2.8 18.3 1.0
C4 A:LTS601 2.8 18.2 1.0
CE1 A:HIS191 3.3 11.8 1.0
ND1 A:HIS191 3.5 9.7 1.0
O A:HOH739 3.5 15.2 1.0
O A:TYR240 3.5 12.3 1.0
CA A:SER241 3.7 10.8 1.0
C5 A:LTS601 4.0 17.4 1.0
C2 A:LTS601 4.0 21.5 1.0
C A:TYR240 4.1 11.2 1.0
C11 A:LTS601 4.1 13.8 1.0
CA A:GLY217 4.1 12.1 1.0
N A:SER241 4.2 8.4 1.0
C A:SER241 4.3 12.1 1.0
CD1 A:TYR188 4.4 18.6 1.0
N A:VAL242 4.5 11.5 1.0
NE2 A:HIS191 4.6 9.1 1.0
C10 A:LTS601 4.6 12.6 1.0
C12 A:LTS601 4.6 9.0 1.0
CG1 A:VAL242 4.7 14.3 1.0
CB A:SER241 4.8 8.3 1.0
O9 A:LTS601 4.8 20.4 1.0
CG A:HIS191 4.8 10.0 1.0
OG A:SER241 4.8 12.5 1.0
S7 A:LTS601 4.8 16.5 1.0
CE1 A:TYR188 4.9 24.8 1.0
CB A:TYR240 4.9 8.1 1.0
C6 A:LTS601 4.9 21.1 1.0
C1 A:LTS601 4.9 22.2 1.0
O A:SER241 4.9 11.7 1.0
CG2 A:VAL242 4.9 14.3 1.0

Fluorine binding site 2 out of 6 in 4lts

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Fluorine binding site 2 out of 6 in the Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:35.2
occ:1.00
 F32 A:LTS601 0.0 35.2 1.0
C30 A:LTS601 1.4 25.3 1.0
F33 A:LTS601 2.2 26.8 1.0
F31 A:LTS601 2.2 29.1 1.0
O29 A:LTS601 2.3 24.6 1.0
CD1 A:TYR188 2.9 18.6 1.0
CE1 A:TYR188 2.9 24.8 1.0
O A:TYR240 3.4 12.3 1.0
CB A:TYR240 3.4 8.1 1.0
C3 A:LTS601 3.6 18.3 1.0
C A:TYR240 3.7 11.2 1.0
CA A:GLY217 3.7 12.1 1.0
O A:LYS216 3.8 12.2 1.0
CA A:TYR240 4.1 9.7 1.0
CZ A:TYR188 4.1 26.4 1.0
CG A:TYR188 4.1 17.6 1.0
C4 A:LTS601 4.2 18.2 1.0
O A:HOH739 4.2 15.2 1.0
N A:GLY217 4.2 9.4 1.0
C A:LYS216 4.2 10.2 1.0
N A:SER241 4.3 8.4 1.0
N A:TYR240 4.4 12.4 1.0
CG A:TYR240 4.5 12.3 1.0
CA A:SER241 4.5 10.8 1.0
CD2 A:TYR240 4.6 14.2 1.0
C2 A:LTS601 4.7 21.5 1.0
CE1 A:HIS191 4.7 11.8 1.0
OH A:TYR188 4.7 32.9 1.0
CB A:TYR188 4.8 13.7 1.0
ND1 A:HIS191 4.8 9.7 1.0

Fluorine binding site 3 out of 6 in 4lts

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Fluorine binding site 3 out of 6 in the Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:26.8
occ:1.00
 F33 A:LTS601 0.0 26.8 1.0
C30 A:LTS601 1.4 25.3 1.0
F32 A:LTS601 2.2 35.2 1.0
F31 A:LTS601 2.2 29.1 1.0
O29 A:LTS601 2.3 24.6 1.0
C3 A:LTS601 3.1 18.3 1.0
CA A:SER241 3.4 10.8 1.0
C A:SER241 3.4 12.1 1.0
N A:SER241 3.5 8.4 1.0
O A:SER241 3.5 11.7 1.0
CG1 A:VAL242 3.6 14.3 1.0
CB A:TYR240 3.6 8.1 1.0
C A:TYR240 3.6 11.2 1.0
O A:HOH881 3.7 30.6 1.0
C2 A:LTS601 3.8 21.5 1.0
O A:TYR240 3.8 12.3 1.0
C4 A:LTS601 4.0 18.2 1.0
N A:VAL242 4.0 11.5 1.0
CA A:TYR240 4.3 9.7 1.0
CB A:VAL242 4.6 15.2 1.0
CE1 A:TYR188 4.7 24.8 1.0
CD1 A:TYR188 4.7 18.6 1.0
CA A:VAL242 4.8 11.6 1.0
CG A:TYR240 4.8 12.3 1.0
CB A:SER241 4.9 8.3 1.0
CG2 A:VAL242 4.9 14.3 1.0
C1 A:LTS601 5.0 22.2 1.0

Fluorine binding site 4 out of 6 in 4lts

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Fluorine binding site 4 out of 6 in the Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:30.4
occ:1.00
 F31 B:LTS601 0.0 30.4 1.0
C30 B:LTS601 1.4 34.1 1.0
F32 B:LTS601 2.3 39.6 1.0
F33 B:LTS601 2.3 39.7 1.0
O29 B:LTS601 2.3 28.1 1.0
C3 B:LTS601 2.9 18.2 1.0
C4 B:LTS601 3.0 16.8 1.0
O B:HOH718 3.2 12.7 1.0
CE1 B:HIS191 3.3 10.2 1.0
O B:TYR240 3.4 9.3 1.0
ND1 B:HIS191 3.4 6.7 1.0
CA B:GLY217 3.7 9.0 1.0
CD1 B:TYR188 3.8 17.8 1.0
C B:TYR240 3.9 8.8 1.0
CA B:SER241 4.0 9.7 1.0
C2 B:LTS601 4.2 19.5 1.0
C5 B:LTS601 4.2 18.8 1.0
CE1 B:TYR188 4.3 21.3 1.0
N B:SER241 4.3 8.8 1.0
C11 B:LTS601 4.5 10.8 1.0
NE2 B:HIS191 4.5 6.9 1.0
C B:SER241 4.6 9.2 1.0
CB B:TYR240 4.7 8.1 1.0
N B:GLY217 4.7 8.7 1.0
C B:GLY217 4.8 7.8 1.0
CG B:HIS191 4.8 7.5 1.0
CG B:TYR188 4.8 15.5 1.0
O9 B:LTS601 4.9 16.1 1.0
CA B:TYR240 4.9 8.7 1.0
C10 B:LTS601 4.9 10.5 1.0
N B:THR218 4.9 7.6 1.0
C12 B:LTS601 5.0 9.0 1.0
O B:LYS216 5.0 12.3 1.0
N B:VAL242 5.0 9.9 1.0

Fluorine binding site 5 out of 6 in 4lts

Go back to Fluorine Binding Sites List in 4lts
Fluorine binding site 5 out of 6 in the Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:39.6
occ:1.00
 F32 B:LTS601 0.0 39.6 1.0
C30 B:LTS601 1.4 34.1 1.0
F33 B:LTS601 2.2 39.7 1.0
F31 B:LTS601 2.3 30.4 1.0
O29 B:LTS601 2.3 28.1 1.0
CE1 B:TYR188 3.0 21.3 1.0
CB B:TYR240 3.0 8.1 1.0
CD1 B:TYR188 3.3 17.8 1.0
C3 B:LTS601 3.6 18.2 1.0
C B:TYR240 3.6 8.8 1.0
O B:TYR240 3.7 9.3 1.0
CA B:TYR240 3.9 8.7 1.0
N B:SER241 4.0 8.8 1.0
CZ B:TYR188 4.1 23.9 1.0
CG B:TYR240 4.1 7.4 1.0
O B:HOH961 4.2 33.2 1.0
C4 B:LTS601 4.3 16.8 1.0
CA B:SER241 4.4 9.7 1.0
O B:LYS216 4.4 12.3 1.0
C2 B:LTS601 4.4 19.5 1.0
CG B:TYR188 4.5 15.5 1.0
CD2 B:TYR240 4.5 11.3 1.0
N B:TYR240 4.5 9.6 1.0
OH B:TYR188 4.5 31.3 1.0
CA B:GLY217 4.6 9.0 1.0
O B:SER241 4.8 10.1 1.0
C B:SER241 4.8 9.2 1.0
O B:HOH1191 4.8 45.1 1.0
C B:LYS216 4.9 12.4 1.0
O B:HOH718 4.9 12.7 1.0

Fluorine binding site 6 out of 6 in 4lts

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Fluorine binding site 6 out of 6 in the Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:39.7
occ:1.00
 F33 B:LTS601 0.0 39.7 1.0
C30 B:LTS601 1.4 34.1 1.0
F32 B:LTS601 2.2 39.6 1.0
F31 B:LTS601 2.3 30.4 1.0
O29 B:LTS601 2.3 28.1 1.0
C3 B:LTS601 2.8 18.2 1.0
CG1 B:VAL242 3.1 19.8 1.0
C B:SER241 3.2 9.2 1.0
CA B:SER241 3.3 9.7 1.0
O B:SER241 3.3 10.1 1.0
C2 B:LTS601 3.4 19.5 1.0
C4 B:LTS601 3.5 16.8 1.0
N B:SER241 3.7 8.8 1.0
N B:VAL242 3.7 9.9 1.0
O B:HOH961 3.9 33.2 1.0
C B:TYR240 4.0 8.8 1.0
CB B:VAL242 4.1 19.3 1.0
O B:TYR240 4.1 9.3 1.0
CB B:TYR240 4.3 8.1 1.0
CG2 B:VAL242 4.3 15.8 1.0
CA B:VAL242 4.4 8.4 1.0
C1 B:LTS601 4.4 18.2 1.0
C5 B:LTS601 4.5 18.8 1.0
CB B:SER241 4.7 7.3 1.0
O B:HOH1192 4.8 40.7 1.0
CA B:TYR240 4.8 8.7 1.0
CE1 B:HIS191 4.8 10.2 1.0
C6 B:LTS601 4.9 16.2 1.0
CD1 B:TYR188 5.0 17.8 1.0
OG B:SER241 5.0 11.0 1.0

Reference:

X.Zheng, T.Baumeister, A.J.Buckmelter, M.Caligiuri, K.H.Clodfelter, B.Han, Y.C.Ho, N.Kley, J.Lin, D.J.Reynolds, G.Sharma, C.C.Smith, Z.Wang, P.S.Dragovich, A.Oh, W.Wang, M.Zak, Y.Wang, P.W.Yuen, K.W.Bair. Discovery of Potent and Efficacious Cyanoguanidine-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors. Bioorg.Med.Chem.Lett. V. 24 337 2014.
ISSN: ISSN 0960-894X
PubMed: 24279990
DOI: 10.1016/J.BMCL.2013.11.006
Page generated: Thu Aug 1 03:30:47 2024

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