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Fluorine in PDB 4o13: The Crystal Structure of Nampt in Complex with Gne-618

Enzymatic activity of The Crystal Structure of Nampt in Complex with Gne-618

All present enzymatic activity of The Crystal Structure of Nampt in Complex with Gne-618:
2.4.2.12;

Protein crystallography data

The structure of The Crystal Structure of Nampt in Complex with Gne-618, PDB code: 4o13 was solved by A.Oh, M.Coons, B.Brillantes, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.86 / 1.75
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.556, 106.206, 82.949, 90.00, 96.39, 90.00
R / Rfree (%) 19.7 / 22.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Crystal Structure of Nampt in Complex with Gne-618 (pdb code 4o13). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the The Crystal Structure of Nampt in Complex with Gne-618, PDB code: 4o13:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4o13

Go back to Fluorine Binding Sites List in 4o13
Fluorine binding site 1 out of 6 in the The Crystal Structure of Nampt in Complex with Gne-618


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of Nampt in Complex with Gne-618 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:21.7
occ:1.00
 F31 A:2P1601 0.0 21.7 1.0
C30 A:2P1601 1.4 21.6 1.0
F32 A:2P1601 2.2 18.9 1.0
F33 A:2P1601 2.3 23.2 1.0
C3 A:2P1601 2.4 17.4 1.0
C2 A:2P1601 3.1 18.4 1.0
CA A:SER241 3.2 15.2 1.0
C A:SER241 3.2 12.6 1.0
N A:SER241 3.3 12.3 1.0
C4 A:2P1601 3.3 20.5 1.0
O A:SER241 3.4 12.9 1.0
C A:TYR240 3.4 13.6 1.0
CG1 A:VAL242 3.5 13.2 1.0
O A:TYR240 3.6 13.8 1.0
CB A:TYR240 3.7 12.9 1.0
O A:HOH756 3.7 23.9 1.0
N A:VAL242 3.8 12.6 1.0
CA A:TYR240 4.2 12.4 1.0
CB A:VAL242 4.4 16.1 1.0
C1 A:2P1601 4.4 15.7 1.0
CG2 A:VAL242 4.5 13.8 1.0
C5 A:2P1601 4.5 19.1 1.0
CA A:VAL242 4.6 16.1 1.0
CB A:SER241 4.6 13.5 1.0
CE1 A:HIS191 4.7 15.6 1.0
C6 A:2P1601 4.9 18.4 1.0
CG A:TYR240 5.0 12.9 1.0

Fluorine binding site 2 out of 6 in 4o13

Go back to Fluorine Binding Sites List in 4o13
Fluorine binding site 2 out of 6 in the The Crystal Structure of Nampt in Complex with Gne-618


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of Nampt in Complex with Gne-618 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:18.9
occ:1.00
 F32 A:2P1601 0.0 18.9 1.0
C30 A:2P1601 1.4 21.6 1.0
F31 A:2P1601 2.2 21.7 1.0
F33 A:2P1601 2.3 23.2 1.0
C3 A:2P1601 2.4 17.4 1.0
C4 A:2P1601 2.8 20.5 1.0
O A:TYR240 3.2 13.8 1.0
O A:HOH721 3.5 14.0 1.0
CD1 A:TYR188 3.5 17.2 1.0
CA A:GLY217 3.5 11.5 1.0
CE1 A:HIS191 3.6 15.6 1.0
C2 A:2P1601 3.6 18.4 1.0
ND1 A:HIS191 3.7 11.4 1.0
C A:TYR240 3.7 13.6 1.0
CE1 A:TYR188 3.9 20.2 1.0
CB A:TYR240 4.1 12.9 1.0
C5 A:2P1601 4.2 19.1 1.0
N A:SER241 4.3 12.3 1.0
CA A:SER241 4.3 15.2 1.0
N A:GLY217 4.3 12.3 1.0
CA A:TYR240 4.5 12.4 1.0
O A:LYS216 4.5 16.2 1.0
CG A:TYR188 4.6 15.2 1.0
C A:GLY217 4.7 12.4 1.0
C A:LYS216 4.7 11.8 1.0
C1 A:2P1601 4.8 15.7 1.0
N A:TYR240 4.9 12.2 1.0
C A:SER241 4.9 12.6 1.0
NE2 A:HIS191 4.9 12.6 1.0
N A:THR218 4.9 11.8 1.0
C6 A:2P1601 5.0 18.4 1.0
CB A:TYR188 5.0 17.4 1.0

Fluorine binding site 3 out of 6 in 4o13

Go back to Fluorine Binding Sites List in 4o13
Fluorine binding site 3 out of 6 in the The Crystal Structure of Nampt in Complex with Gne-618


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Crystal Structure of Nampt in Complex with Gne-618 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:23.2
occ:1.00
 F33 A:2P1601 0.0 23.2 1.0
C30 A:2P1601 1.4 21.6 1.0
F32 A:2P1601 2.3 18.9 1.0
F31 A:2P1601 2.3 21.7 1.0
C3 A:2P1601 2.4 17.4 1.0
C2 A:2P1601 2.8 18.4 1.0
CE1 A:TYR188 3.1 20.2 1.0
CD1 A:TYR188 3.1 17.2 1.0
C4 A:2P1601 3.6 20.5 1.0
CB A:TYR240 4.0 12.9 1.0
CZ A:TYR188 4.0 22.0 1.0
CG A:TYR188 4.1 15.2 1.0
C1 A:2P1601 4.1 15.7 1.0
OH A:TYR188 4.6 18.3 1.0
O A:HOH756 4.7 23.9 1.0
C5 A:2P1601 4.7 19.1 1.0
C A:TYR240 4.8 13.6 1.0
O A:TYR240 4.8 13.8 1.0
CE2 A:TYR188 4.8 20.8 1.0
CD2 A:TYR188 4.8 20.7 1.0
CB A:TYR188 4.8 17.4 1.0
CG A:TYR240 4.9 12.9 1.0
C6 A:2P1601 4.9 18.4 1.0
CG1 A:VAL242 4.9 13.2 1.0

Fluorine binding site 4 out of 6 in 4o13

Go back to Fluorine Binding Sites List in 4o13
Fluorine binding site 4 out of 6 in the The Crystal Structure of Nampt in Complex with Gne-618


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Crystal Structure of Nampt in Complex with Gne-618 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:19.8
occ:1.00
 F31 B:2P1601 0.0 19.8 1.0
C30 B:2P1601 1.4 18.6 1.0
F33 B:2P1601 2.3 18.5 1.0
F32 B:2P1601 2.3 18.8 1.0
C3 B:2P1601 2.4 14.3 1.0
C2 B:2P1601 3.1 18.5 1.0
C B:SER241 3.1 11.2 1.0
CA B:SER241 3.2 10.9 1.0
N B:SER241 3.3 11.0 1.0
O B:SER241 3.3 11.4 1.0
C4 B:2P1601 3.3 18.4 1.0
CG1 B:VAL242 3.4 19.6 1.0
C B:TYR240 3.4 10.9 1.0
O B:TYR240 3.6 12.2 1.0
CB B:TYR240 3.7 11.3 1.0
N B:VAL242 3.7 11.2 1.0
O B:HOH743 3.8 16.7 1.0
CA B:TYR240 4.2 11.1 1.0
CB B:VAL242 4.3 17.0 1.0
C1 B:2P1601 4.3 20.0 1.0
C5 B:2P1601 4.5 17.6 1.0
CG2 B:VAL242 4.5 11.3 1.0
CA B:VAL242 4.5 11.5 1.0
CB B:SER241 4.7 10.8 1.0
CE1 B:HIS191 4.7 11.2 1.0
C6 B:2P1601 4.9 20.3 1.0
CE1 B:TYR188 5.0 20.1 1.0

Fluorine binding site 5 out of 6 in 4o13

Go back to Fluorine Binding Sites List in 4o13
Fluorine binding site 5 out of 6 in the The Crystal Structure of Nampt in Complex with Gne-618


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of The Crystal Structure of Nampt in Complex with Gne-618 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:18.8
occ:1.00
 F32 B:2P1601 0.0 18.8 1.0
C30 B:2P1601 1.4 18.6 1.0
F31 B:2P1601 2.3 19.8 1.0
F33 B:2P1601 2.3 18.5 1.0
C3 B:2P1601 2.4 14.3 1.0
C4 B:2P1601 2.8 18.4 1.0
O B:TYR240 3.2 12.2 1.0
O B:HOH704 3.4 11.3 1.0
CD1 B:TYR188 3.4 20.0 1.0
CA B:GLY217 3.5 10.9 1.0
CE1 B:HIS191 3.5 11.2 1.0
C2 B:2P1601 3.7 18.5 1.0
ND1 B:HIS191 3.7 10.2 1.0
C B:TYR240 3.7 10.9 1.0
CE1 B:TYR188 3.8 20.1 1.0
CB B:TYR240 4.2 11.3 1.0
C5 B:2P1601 4.2 17.6 1.0
CA B:SER241 4.3 10.9 1.0
N B:SER241 4.3 11.0 1.0
N B:GLY217 4.3 10.4 1.0
O B:LYS216 4.5 15.1 1.0
CA B:TYR240 4.5 11.1 1.0
CG B:TYR188 4.6 15.3 1.0
C B:GLY217 4.6 10.1 1.0
C B:LYS216 4.7 12.0 1.0
C1 B:2P1601 4.8 20.0 1.0
NE2 B:HIS191 4.8 11.7 1.0
N B:THR218 4.9 10.2 1.0
N B:TYR240 4.9 10.9 1.0
C B:SER241 4.9 11.2 1.0
CB B:TYR188 4.9 14.2 1.0

Fluorine binding site 6 out of 6 in 4o13

Go back to Fluorine Binding Sites List in 4o13
Fluorine binding site 6 out of 6 in the The Crystal Structure of Nampt in Complex with Gne-618


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of The Crystal Structure of Nampt in Complex with Gne-618 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:18.5
occ:1.00
 F33 B:2P1601 0.0 18.5 1.0
C30 B:2P1601 1.4 18.6 1.0
F31 B:2P1601 2.3 19.8 1.0
F32 B:2P1601 2.3 18.8 1.0
C3 B:2P1601 2.4 14.3 1.0
C2 B:2P1601 2.8 18.5 1.0
CE1 B:TYR188 3.1 20.1 1.0
CD1 B:TYR188 3.1 20.0 1.0
C4 B:2P1601 3.6 18.4 1.0
CZ B:TYR188 4.0 18.0 1.0
CB B:TYR240 4.0 11.3 1.0
CG B:TYR188 4.0 15.3 1.0
C1 B:2P1601 4.1 20.0 1.0
OH B:TYR188 4.6 18.6 1.0
O B:HOH743 4.7 16.7 1.0
C5 B:2P1601 4.7 17.6 1.0
CE2 B:TYR188 4.7 18.4 1.0
O B:TYR240 4.7 12.2 1.0
C B:TYR240 4.7 10.9 1.0
CD2 B:TYR188 4.7 18.6 1.0
CB B:TYR188 4.8 14.2 1.0
CG1 B:VAL242 4.8 19.6 1.0
CG B:TYR240 4.9 13.6 1.0
C6 B:2P1601 4.9 20.3 1.0

Reference:

W.Wang, K.Elkins, A.Oh, Y.C.Ho, J.Wu, H.Li, Y.Xiao, M.Kwong, M.Coons, B.Brillantes, E.Cheng, L.Crocker, P.S.Dragovich, D.Sampath, X.Zheng, K.W.Bair, T.O'brien, L.D.Belmont. Structural Basis For Resistance to Diverse Classes of Nampt Inhibitors. Plos One V. 9 09366 2014.
ISSN: ESSN 1932-6203
PubMed: 25285661
DOI: 10.1371/JOURNAL.PONE.0109366
Page generated: Thu Aug 1 04:27:05 2024

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