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Chlorine in PDB 4lv9: Fragment-Based Identification of Amides Derived From Trans-2-(Pyridin- 3-Yl)Cyclopropanecarboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt)

Enzymatic activity of Fragment-Based Identification of Amides Derived From Trans-2-(Pyridin- 3-Yl)Cyclopropanecarboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt)

All present enzymatic activity of Fragment-Based Identification of Amides Derived From Trans-2-(Pyridin- 3-Yl)Cyclopropanecarboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt):
2.4.2.12;

Protein crystallography data

The structure of Fragment-Based Identification of Amides Derived From Trans-2-(Pyridin- 3-Yl)Cyclopropanecarboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt), PDB code: 4lv9 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) 37.08 / 1.81
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.943, 106.529, 83.082, 90.00, 96.36, 90.00
R / Rfree (%) 17.3 / 21.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Fragment-Based Identification of Amides Derived From Trans-2-(Pyridin- 3-Yl)Cyclopropanecarboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt) (pdb code 4lv9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Fragment-Based Identification of Amides Derived From Trans-2-(Pyridin- 3-Yl)Cyclopropanecarboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt), PDB code: 4lv9:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4lv9

Go back to Chlorine Binding Sites List in 4lv9
Chlorine binding site 1 out of 4 in the Fragment-Based Identification of Amides Derived From Trans-2-(Pyridin- 3-Yl)Cyclopropanecarboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragment-Based Identification of Amides Derived From Trans-2-(Pyridin- 3-Yl)Cyclopropanecarboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:55.9
occ:1.00
 CL1 A:20J601 0.0 55.9 1.0
C7 A:20J601 1.7 42.0 1.0
C6 A:20J601 2.7 43.5 1.0
C8 A:20J601 2.7 38.2 1.0
O A:HOH1188 3.9 43.0 1.0
O A:HOH706 4.0 14.2 1.0
C9 A:20J601 4.0 41.2 1.0
C5 A:20J601 4.0 43.1 1.0
O A:HOH1081 4.0 65.0 1.0
NH2 A:ARG196 4.0 19.0 1.0
OH B:TYR18 4.0 17.5 1.0
CZ A:ARG196 4.1 22.1 1.0
CD1 A:PHE193 4.2 21.8 1.0
NH1 A:ARG196 4.2 19.2 1.0
NH2 A:ARG311 4.3 32.2 1.0
CB A:PHE193 4.4 18.0 1.0
CG A:PHE193 4.5 22.1 1.0
O A:HOH887 4.5 33.3 1.0
C4 A:20J601 4.5 40.2 1.0
NE A:ARG196 4.7 18.6 1.0
CZ B:TYR18 4.7 20.0 1.0
O A:PHE193 4.8 12.4 1.0
NH1 A:ARG311 4.9 25.1 1.0
CZ A:ARG311 4.9 29.9 1.0
CE1 A:PHE193 4.9 24.3 1.0

Chlorine binding site 2 out of 4 in 4lv9

Go back to Chlorine Binding Sites List in 4lv9
Chlorine binding site 2 out of 4 in the Fragment-Based Identification of Amides Derived From Trans-2-(Pyridin- 3-Yl)Cyclopropanecarboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fragment-Based Identification of Amides Derived From Trans-2-(Pyridin- 3-Yl)Cyclopropanecarboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:26.0
occ:1.00
 CL1 A:20J602 0.0 26.0 1.0
C7 A:20J602 1.7 33.7 1.0
C8 A:20J602 2.7 39.6 1.0
C6 A:20J602 2.7 34.2 1.0
O A:TYR240 3.3 16.6 1.0
C A:TYR240 3.6 15.5 1.0
CA A:SER241 3.7 23.1 1.0
CE1 A:HIS191 3.7 24.1 1.0
N A:SER241 3.8 17.0 1.0
CD2 A:TYR188 3.8 19.1 1.0
O A:HOH837 4.0 21.7 1.0
C9 A:20J602 4.0 43.4 1.0
CE2 A:TYR188 4.0 22.8 1.0
C5 A:20J602 4.0 34.6 1.0
C A:SER241 4.0 21.5 1.0
ND1 A:HIS191 4.1 18.9 1.0
CB A:TYR240 4.1 21.9 1.0
CA A:GLY217 4.2 16.7 1.0
CG1 A:VAL242 4.3 23.4 1.0
O A:SER241 4.4 17.0 1.0
CA A:TYR240 4.5 20.0 1.0
O A:HOH1177 4.5 37.0 1.0
C4 A:20J602 4.6 40.7 1.0
N A:VAL242 4.6 19.3 1.0
O A:HOH1178 4.8 37.6 1.0
NE2 A:HIS191 5.0 23.4 1.0

Chlorine binding site 3 out of 4 in 4lv9

Go back to Chlorine Binding Sites List in 4lv9
Chlorine binding site 3 out of 4 in the Fragment-Based Identification of Amides Derived From Trans-2-(Pyridin- 3-Yl)Cyclopropanecarboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Fragment-Based Identification of Amides Derived From Trans-2-(Pyridin- 3-Yl)Cyclopropanecarboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:45.1
occ:1.00
 CL1 B:20J601 0.0 45.1 1.0
C7 B:20J601 1.7 37.3 1.0
C6 B:20J601 2.7 37.9 1.0
C8 B:20J601 2.7 35.5 1.0
O B:HOH867 3.8 32.3 1.0
C9 B:20J601 4.0 31.4 1.0
C5 B:20J601 4.0 36.0 1.0
NH2 B:ARG196 4.0 16.8 1.0
CZ B:ARG196 4.1 22.5 1.0
OH A:TYR18 4.1 20.0 1.0
CB B:PHE193 4.1 11.2 1.0
O B:HOH701 4.2 8.7 1.0
CD1 B:PHE193 4.2 26.1 1.0
CG B:PHE193 4.3 17.3 1.0
NH1 B:ARG196 4.3 15.9 1.0
O B:HOH880 4.5 34.8 1.0
C4 B:20J601 4.5 28.8 1.0
NE B:ARG196 4.6 16.7 1.0
O B:PHE193 4.6 11.2 1.0
CZ A:TYR18 4.7 20.4 1.0
NH2 B:ARG311 4.8 30.5 1.0
O A:HOH712 4.9 15.9 1.0
CE1 B:PHE193 5.0 29.3 1.0

Chlorine binding site 4 out of 4 in 4lv9

Go back to Chlorine Binding Sites List in 4lv9
Chlorine binding site 4 out of 4 in the Fragment-Based Identification of Amides Derived From Trans-2-(Pyridin- 3-Yl)Cyclopropanecarboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Fragment-Based Identification of Amides Derived From Trans-2-(Pyridin- 3-Yl)Cyclopropanecarboxylic Acid As Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (Nampt) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:25.8
occ:1.00
 CL1 B:20J602 0.0 25.8 1.0
C7 B:20J602 1.7 35.5 1.0
C8 B:20J602 2.7 33.5 1.0
C6 B:20J602 2.7 32.5 1.0
O B:TYR240 3.3 14.7 1.0
C B:TYR240 3.6 11.8 1.0
CA B:SER241 3.7 13.9 1.0
CE1 B:HIS191 3.8 20.6 1.0
CD2 B:TYR188 3.8 17.7 1.0
N B:SER241 3.8 10.2 1.0
C9 B:20J602 4.0 33.3 1.0
CE2 B:TYR188 4.0 20.1 1.0
C5 B:20J602 4.0 32.2 1.0
C B:SER241 4.0 16.8 1.0
ND1 B:HIS191 4.1 15.5 1.0
O B:HOH753 4.1 16.5 1.0
CB B:TYR240 4.1 15.3 1.0
CG1 B:VAL242 4.3 15.2 1.0
CA B:GLY217 4.3 12.3 1.0
O B:SER241 4.3 14.4 1.0
CA B:TYR240 4.5 13.1 1.0
C4 B:20J602 4.5 33.0 1.0
N B:VAL242 4.5 13.2 1.0
O B:HOH1149 4.6 24.3 1.0
O B:HOH798 4.9 29.0 1.0
CG B:TYR188 5.0 17.0 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: Sat Dec 12 10:53:57 2020

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