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Fluorine in PDB 4m6q: Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt)

Enzymatic activity of Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt)

All present enzymatic activity of Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt):
2.4.2.12;

Protein crystallography data

The structure of Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt), PDB code: 4m6q was solved by A.M.Giannetti, X.Zheng, N.Skelton, W.Wang, B.Bravo, Y.Feng, J.Gunzner-Toste, Y.Ho, R.Hua, C.Wang, Q.Zhao, B.M.Liederer, Y.Liu, T.O' Brien, J.Oeh, D.Sampath, Y.Shen, L.Wang, H.Wu, Y.Xiao, P.Yuen, M.Zak, G.Zhao, P.S.Dragovich, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.24 / 2.41
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.355, 107.016, 82.844, 90.00, 96.56, 90.00
R / Rfree (%) 17.3 / 22

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt) (pdb code 4m6q). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt), PDB code: 4m6q:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4m6q

Go back to Fluorine Binding Sites List in 4m6q
Fluorine binding site 1 out of 6 in the Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:39.1
occ:1.00
 F47 A:20T601 0.0 39.1 1.0
C46 A:20T601 1.4 32.5 1.0
F48 A:20T601 2.3 38.1 1.0
F49 A:20T601 2.3 33.1 1.0
C3 A:20T601 2.4 27.4 1.0
C2 A:20T601 2.9 16.5 1.0
CD1 A:TYR188 3.0 13.2 1.0
CE1 A:TYR188 3.1 14.6 1.0
C4 A:20T601 3.6 27.7 1.0
CG A:TYR188 4.0 14.6 1.0
CZ A:TYR188 4.1 18.1 1.0
CB A:TYR240 4.1 8.1 1.0
C1 A:20T601 4.2 14.6 1.0
CB A:TYR188 4.7 17.0 1.0
C5 A:20T601 4.7 35.1 1.0
C A:TYR240 4.8 14.7 1.0
O A:HOH757 4.8 9.5 1.0
OH A:TYR188 4.8 30.5 1.0
CD2 A:TYR188 4.8 6.4 1.0
O A:TYR240 4.9 16.6 1.0
CE2 A:TYR188 4.9 10.3 1.0
CG1 A:VAL242 4.9 15.7 1.0
C6 A:20T601 5.0 23.2 1.0
N A:SER241 5.0 14.1 1.0

Fluorine binding site 2 out of 6 in 4m6q

Go back to Fluorine Binding Sites List in 4m6q
Fluorine binding site 2 out of 6 in the Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:38.1
occ:1.00
 F48 A:20T601 0.0 38.1 1.0
C46 A:20T601 1.4 32.5 1.0
F47 A:20T601 2.3 39.1 1.0
F49 A:20T601 2.3 33.1 1.0
C3 A:20T601 2.4 27.4 1.0
C2 A:20T601 3.1 16.5 1.0
CA A:SER241 3.1 15.5 1.0
C A:SER241 3.2 16.0 1.0
N A:SER241 3.3 14.1 1.0
CG1 A:VAL242 3.3 15.7 1.0
C4 A:20T601 3.3 27.7 1.0
C A:TYR240 3.5 14.7 1.0
O A:SER241 3.6 18.4 1.0
N A:VAL242 3.7 17.0 1.0
O A:TYR240 3.8 16.6 1.0
CB A:TYR240 3.8 8.1 1.0
CB A:VAL242 4.3 23.1 1.0
CA A:TYR240 4.4 11.4 1.0
C1 A:20T601 4.4 14.6 1.0
CA A:VAL242 4.5 24.9 1.0
C5 A:20T601 4.5 35.1 1.0
CB A:SER241 4.6 12.8 1.0
CG2 A:VAL242 4.7 18.6 1.0
CE1 A:HIS191 4.7 17.8 1.0
C6 A:20T601 5.0 23.2 1.0

Fluorine binding site 3 out of 6 in 4m6q

Go back to Fluorine Binding Sites List in 4m6q
Fluorine binding site 3 out of 6 in the Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:33.1
occ:1.00
 F49 A:20T601 0.0 33.1 1.0
C46 A:20T601 1.4 32.5 1.0
F47 A:20T601 2.3 39.1 1.0
F48 A:20T601 2.3 38.1 1.0
C3 A:20T601 2.4 27.4 1.0
C4 A:20T601 2.7 27.7 1.0
O A:HOH757 3.2 9.5 1.0
CE1 A:HIS191 3.4 17.8 1.0
O A:TYR240 3.4 16.6 1.0
ND1 A:HIS191 3.5 23.3 1.0
CA A:GLY217 3.6 11.7 1.0
CD1 A:TYR188 3.7 13.2 1.0
C2 A:20T601 3.7 16.5 1.0
C A:TYR240 3.9 14.7 1.0
C5 A:20T601 4.1 35.1 1.0
CE1 A:TYR188 4.1 14.6 1.0
CA A:SER241 4.2 15.5 1.0
N A:SER241 4.3 14.1 1.0
N A:GLY217 4.4 2.8 1.0
CB A:TYR240 4.5 8.1 1.0
C A:GLY217 4.7 15.8 1.0
NE2 A:HIS191 4.7 13.4 1.0
CA A:TYR240 4.7 11.4 1.0
CG A:TYR188 4.7 14.6 1.0
O A:LYS216 4.8 3.0 1.0
C1 A:20T601 4.8 14.6 1.0
O9 A:20T601 4.9 23.6 1.0
N A:THR218 4.9 10.0 1.0
C A:LYS216 4.9 19.1 1.0
C A:SER241 4.9 16.0 1.0
CG A:HIS191 4.9 15.1 1.0
C6 A:20T601 4.9 23.2 1.0
CB A:TYR188 4.9 17.0 1.0

Fluorine binding site 4 out of 6 in 4m6q

Go back to Fluorine Binding Sites List in 4m6q
Fluorine binding site 4 out of 6 in the Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:29.8
occ:1.00
 F47 B:20T601 0.0 29.8 1.0
C46 B:20T601 1.4 33.8 1.0
F49 B:20T601 2.3 42.0 1.0
F48 B:20T601 2.3 33.0 1.0
C3 B:20T601 2.4 38.2 1.0
C2 B:20T601 2.9 33.1 1.0
CD1 B:TYR188 3.2 20.2 1.0
CE1 B:TYR188 3.3 23.6 1.0
C4 B:20T601 3.6 42.8 1.0
CB B:TYR240 4.0 11.8 1.0
O B:HOH701 4.1 17.7 1.0
CG B:TYR188 4.2 19.6 1.0
C1 B:20T601 4.2 29.0 1.0
CZ B:TYR188 4.3 16.6 1.0
O B:HOH819 4.5 24.8 1.0
C B:TYR240 4.7 18.3 1.0
O B:TYR240 4.7 20.6 1.0
C5 B:20T601 4.8 43.8 1.0
CB B:TYR188 4.8 15.0 1.0
CG1 B:VAL242 4.8 18.9 1.0
N B:SER241 4.9 15.8 1.0
CG B:TYR240 4.9 15.4 1.0
O B:HOH712 5.0 7.8 1.0
CA B:TYR240 5.0 13.1 1.0
CD2 B:TYR188 5.0 7.4 1.0
C6 B:20T601 5.0 34.7 1.0

Fluorine binding site 5 out of 6 in 4m6q

Go back to Fluorine Binding Sites List in 4m6q
Fluorine binding site 5 out of 6 in the Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:33.0
occ:1.00
 F48 B:20T601 0.0 33.0 1.0
C46 B:20T601 1.4 33.8 1.0
F47 B:20T601 2.3 29.8 1.0
F49 B:20T601 2.3 42.0 1.0
C3 B:20T601 2.4 38.2 1.0
CA B:SER241 3.1 17.6 1.0
C B:SER241 3.1 22.6 1.0
C2 B:20T601 3.2 33.1 1.0
N B:SER241 3.2 15.8 1.0
C4 B:20T601 3.3 42.8 1.0
CG1 B:VAL242 3.4 18.9 1.0
C B:TYR240 3.4 18.3 1.0
N B:VAL242 3.5 17.4 1.0
O B:SER241 3.5 22.1 1.0
O B:TYR240 3.6 20.6 1.0
CB B:TYR240 3.8 11.8 1.0
O B:HOH701 4.3 17.7 1.0
CA B:TYR240 4.3 13.1 1.0
CB B:VAL242 4.3 19.4 1.0
C1 B:20T601 4.4 29.0 1.0
CA B:VAL242 4.4 17.1 1.0
C5 B:20T601 4.5 43.8 1.0
CB B:SER241 4.6 12.9 1.0
CG2 B:VAL242 4.6 13.2 1.0
CE1 B:HIS191 4.7 23.2 1.0
C6 B:20T601 4.9 34.7 1.0

Fluorine binding site 6 out of 6 in 4m6q

Go back to Fluorine Binding Sites List in 4m6q
Fluorine binding site 6 out of 6 in the Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5- Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:42.0
occ:1.00
 F49 B:20T601 0.0 42.0 1.0
C46 B:20T601 1.4 33.8 1.0
F47 B:20T601 2.3 29.8 1.0
F48 B:20T601 2.3 33.0 1.0
C3 B:20T601 2.4 38.2 1.0
C4 B:20T601 2.7 42.8 1.0
O B:HOH712 3.2 7.8 1.0
O B:TYR240 3.3 20.6 1.0
CD1 B:TYR188 3.6 20.2 1.0
CE1 B:HIS191 3.6 23.2 1.0
CA B:GLY217 3.6 20.4 1.0
C2 B:20T601 3.7 33.1 1.0
ND1 B:HIS191 3.8 21.3 1.0
C B:TYR240 3.9 18.3 1.0
C5 B:20T601 4.1 43.8 1.0
CE1 B:TYR188 4.2 23.6 1.0
CA B:SER241 4.3 17.6 1.0
N B:SER241 4.3 15.8 1.0
CB B:TYR240 4.4 11.8 1.0
N B:GLY217 4.4 2.5 1.0
CG B:TYR188 4.6 19.6 1.0
CA B:TYR240 4.6 13.1 1.0
O B:LYS216 4.7 6.7 1.0
C1 B:20T601 4.8 29.0 1.0
CB B:TYR188 4.8 15.0 1.0
C B:GLY217 4.8 17.3 1.0
C B:LYS216 4.9 8.2 1.0
NE2 B:HIS191 4.9 13.9 1.0
O9 B:20T601 4.9 24.0 1.0
C6 B:20T601 4.9 34.7 1.0
C15 B:20T601 5.0 7.6 1.0
C B:SER241 5.0 22.6 1.0

Reference:

X.Zheng, K.W.Bair, P.Bauer, T.Baumeister, K.K.Bowman, A.J.Buckmelter, M.Caligiuri, K.H.Clodfelter, Y.Feng, B.Han, Y.C.Ho, N.Kley, H.Li, X.Liang, B.M.Liederer, J.Lin, J.Ly, T.O'brien, J.Oeh, A.Oh, D.J.Reynolds, D.Sampath, G.Sharma, N.Skelton, C.C.Smith, J.Tremayne, L.Wang, W.Wang, Z.Wang, H.Wu, J.Wu, Y.Xiao, G.Yang, P.W.Yuen, M.Zak, P.S.Dragovich. Identification of Amides Derived From 1H-Pyrazolo[3,4-B]Pyridine-5-Carboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt). Bioorg.Med.Chem.Lett. V. 23 5488 2013.
ISSN: ISSN 0960-894X
PubMed: 24021463
DOI: 10.1016/J.BMCL.2013.08.074
Page generated: Thu Aug 1 03:38:57 2024

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