Atomistry » Fluorine » PDB 4kbk-4l3l » 4kfo
Atomistry »
  Fluorine »
    PDB 4kbk-4l3l »
      4kfo »

Fluorine in PDB 4kfo: Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors

Enzymatic activity of Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors

All present enzymatic activity of Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors:
2.4.2.12;

Protein crystallography data

The structure of Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors, PDB code: 4kfo was solved by X.Zheng, P.Bauer, T.Baumeister, A.J.Buckmelter, M.Caligiuri, K.H.Clodfelter, B.Han, Y.Ho, N.Kley, J.Lin, D.J.Reynolds, G.Sharma, C.C.Smith, Z.Wang, P.S.Dragovich, J.Gunzner-Tosteb, B.M.Liederer, J.Ly, T.O'brien, A.Oh, L.Wang, W.Wang, Y.Xiao, M.Zak, G.Zhao, P.Yuen, K.W.Bair, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.91 / 1.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.779, 106.439, 82.917, 90.00, 96.55, 90.00
R / Rfree (%) 15.5 / 18.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors (pdb code 4kfo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors, PDB code: 4kfo:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4kfo

Go back to Fluorine Binding Sites List in 4kfo
Fluorine binding site 1 out of 4 in the Structure-Based Discovery of Novel Amide-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 Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:23.9
occ:1.00
 F29 A:1QS601 0.0 23.9 1.0
C27 A:1QS601 1.4 23.0 1.0
C26 A:1QS601 2.4 22.8 1.0
C28 A:1QS601 2.4 20.1 1.0
CD1 A:TYR188 3.4 17.7 1.0
O A:TYR240 3.6 14.0 1.0
CE1 A:TYR188 3.6 20.9 1.0
C25 A:1QS601 3.6 24.9 1.0
C23 A:1QS601 3.7 21.4 1.0
C A:TYR240 3.9 15.1 1.0
CA A:SER241 4.0 14.3 1.0
O A:HOH1042 4.1 42.8 1.0
C24 A:1QS601 4.1 24.7 1.0
N A:SER241 4.1 11.7 1.0
CE1 A:HIS191 4.2 12.4 1.0
O A:HOH729 4.2 16.0 1.0
CB A:TYR240 4.3 11.4 1.0
C A:SER241 4.4 13.9 1.0
ND1 A:HIS191 4.4 13.2 1.0
CA A:GLY217 4.5 12.1 1.0
CG A:TYR188 4.5 16.6 1.0
CG1 A:VAL242 4.6 16.6 1.0
F30 A:1QS601 4.7 30.5 1.0
CA A:TYR240 4.7 14.2 1.0
N A:VAL242 4.8 12.8 1.0
O A:SER241 4.8 13.7 1.0
CZ A:TYR188 4.8 22.6 1.0

Fluorine binding site 2 out of 4 in 4kfo

Go back to Fluorine Binding Sites List in 4kfo
Fluorine binding site 2 out of 4 in the Structure-Based Discovery of Novel Amide-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 Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:30.5
occ:1.00
 F30 A:1QS601 0.0 30.5 1.0
C25 A:1QS601 1.3 24.9 1.0
C26 A:1QS601 2.4 22.8 1.0
C24 A:1QS601 2.4 24.7 1.0
O A:HOH971 3.3 40.0 1.0
C27 A:1QS601 3.6 23.0 1.0
C23 A:1QS601 3.6 21.4 1.0
CG A:PRO273 3.6 18.6 1.0
CB A:PRO273 3.8 16.6 1.0
O A:HOH1181 3.8 40.6 1.0
O A:HOH1131 4.1 42.7 1.0
C28 A:1QS601 4.1 20.1 1.0
CG1 A:VAL242 4.1 16.6 1.0
O A:HOH1231 4.3 52.9 1.0
CG2 A:VAL242 4.5 17.4 1.0
O A:HOH1042 4.5 42.8 1.0
CD1 A:ILE309 4.7 20.5 1.0
F29 A:1QS601 4.7 23.9 1.0
CB A:VAL242 4.9 14.9 1.0

Fluorine binding site 3 out of 4 in 4kfo

Go back to Fluorine Binding Sites List in 4kfo
Fluorine binding site 3 out of 4 in the Structure-Based Discovery of Novel Amide-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 Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:25.1
occ:1.00
 F29 B:1QS601 0.0 25.1 1.0
C27 B:1QS601 1.4 28.5 1.0
C26 B:1QS601 2.4 27.2 1.0
C28 B:1QS601 2.4 22.1 1.0
CD1 B:TYR188 3.4 13.8 1.0
C25 B:1QS601 3.6 32.1 1.0
C23 B:1QS601 3.6 20.7 1.0
CE1 B:TYR188 3.6 18.3 1.0
O B:TYR240 3.7 13.0 1.0
O B:HOH1205 3.8 49.0 1.0
C B:TYR240 4.0 9.9 1.0
CA B:SER241 4.0 11.7 1.0
C24 B:1QS601 4.1 26.4 1.0
O B:HOH729 4.1 14.7 1.0
N B:SER241 4.2 11.2 1.0
CE1 B:HIS191 4.2 10.1 1.0
CB B:TYR240 4.3 9.6 1.0
C B:SER241 4.3 11.7 1.0
ND1 B:HIS191 4.4 10.9 1.0
CG1 B:VAL242 4.5 17.0 1.0
CG B:TYR188 4.5 15.0 1.0
CA B:GLY217 4.6 12.9 1.0
O B:SER241 4.7 14.7 1.0
F30 B:1QS601 4.7 28.5 1.0
CA B:TYR240 4.8 12.8 1.0
N B:VAL242 4.8 11.5 1.0
CZ B:TYR188 4.8 20.5 1.0

Fluorine binding site 4 out of 4 in 4kfo

Go back to Fluorine Binding Sites List in 4kfo
Fluorine binding site 4 out of 4 in the Structure-Based Discovery of Novel Amide-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 Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:28.5
occ:1.00
 F30 B:1QS601 0.0 28.5 1.0
C25 B:1QS601 1.3 32.1 1.0
C26 B:1QS601 2.4 27.2 1.0
C24 B:1QS601 2.4 26.4 1.0
O B:HOH1008 3.4 44.6 1.0
O B:HOH1085 3.6 48.6 1.0
C23 B:1QS601 3.6 20.7 1.0
C27 B:1QS601 3.6 28.5 1.0
CG B:PRO273 3.7 14.4 1.0
CB B:PRO273 3.8 15.9 1.0
CG1 B:VAL242 4.1 17.0 1.0
C28 B:1QS601 4.1 22.1 1.0
O B:HOH1000 4.3 48.4 1.0
CD1 B:ILE309 4.6 18.2 1.0
CG2 B:VAL242 4.6 18.3 1.0
O B:HOH1205 4.6 49.0 1.0
F29 B:1QS601 4.7 25.1 1.0
CB B:VAL242 4.9 17.1 1.0
O B:HOH995 4.9 26.9 1.0

Reference:

X.Zheng, P.Bauer, 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, J.Gunzner-Toste, G.Zhao, P.W.Yuen, K.W.Bair. Structure-Based Identification of Ureas As Novel Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors. J.Med.Chem. V. 56 4921 2013.
ISSN: ISSN 0022-2623
PubMed: 23617784
DOI: 10.1021/JM400186H
Page generated: Mon Jul 14 22:51:17 2025

Last articles

Na in 7MJZ
Na in 7MJD
Na in 7MJC
Na in 7MIS
Na in 7MIN
Na in 7MGU
Na in 7MIM
Na in 7MIO
Na in 7MIK
Na in 7MIJ
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy