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Fluorine in PDB 4o15: The Crystal Structure of A Mutant Nampt (S165F) in Complex with Gne- 618

Enzymatic activity of The Crystal Structure of A Mutant Nampt (S165F) in Complex with Gne- 618

All present enzymatic activity of The Crystal Structure of A Mutant Nampt (S165F) in Complex with Gne- 618:
2.4.2.12;

Protein crystallography data

The structure of The Crystal Structure of A Mutant Nampt (S165F) in Complex with Gne- 618, PDB code: 4o15 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) 46.46 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.452, 106.399, 83.630, 90.00, 96.83, 90.00
R / Rfree (%) 15.2 / 18.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Crystal Structure of A Mutant Nampt (S165F) in Complex with Gne- 618 (pdb code 4o15). 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 A Mutant Nampt (S165F) in Complex with Gne- 618, PDB code: 4o15:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4o15

Go back to Fluorine Binding Sites List in 4o15
Fluorine binding site 1 out of 6 in the The Crystal Structure of A Mutant Nampt (S165F) 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 A Mutant Nampt (S165F) in Complex with Gne- 618 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:17.6
occ:1.00
 F31 A:2P1601 0.0 17.6 1.0
C30 A:2P1601 1.4 15.4 1.0
F33 A:2P1601 2.2 18.5 1.0
F32 A:2P1601 2.3 18.4 1.0
C3 A:2P1601 2.4 10.7 1.0
CA A:SER241 3.1 9.5 1.0
C A:SER241 3.1 9.6 1.0
C2 A:2P1601 3.1 14.0 1.0
N A:SER241 3.3 6.7 1.0
O A:SER241 3.3 7.9 1.0
C4 A:2P1601 3.4 13.4 1.0
C A:TYR240 3.4 6.6 1.0
CG1 A:VAL242 3.5 8.1 1.0
O A:TYR240 3.6 9.2 1.0
CB A:TYR240 3.7 7.0 1.0
N A:VAL242 3.7 8.2 1.0
O A:HOH816 3.8 16.7 1.0
CA A:TYR240 4.2 6.7 1.0
C1 A:2P1601 4.4 17.2 1.0
CB A:VAL242 4.4 7.9 1.0
CG2 A:VAL242 4.5 9.2 1.0
C5 A:2P1601 4.6 12.9 1.0
CB A:SER241 4.6 6.7 1.0
CA A:VAL242 4.6 7.0 1.0
CE1 A:HIS191 4.6 8.0 1.0
C6 A:2P1601 5.0 13.6 1.0
CG A:TYR240 5.0 7.9 1.0

Fluorine binding site 2 out of 6 in 4o15

Go back to Fluorine Binding Sites List in 4o15
Fluorine binding site 2 out of 6 in the The Crystal Structure of A Mutant Nampt (S165F) 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 A Mutant Nampt (S165F) in Complex with Gne- 618 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:18.4
occ:1.00
 F32 A:2P1601 0.0 18.4 1.0
C30 A:2P1601 1.4 15.4 1.0
F31 A:2P1601 2.3 17.6 1.0
F33 A:2P1601 2.3 18.5 1.0
C3 A:2P1601 2.4 10.7 1.0
C4 A:2P1601 2.8 13.4 1.0
CA A:GLY217 3.3 6.2 1.0
O A:TYR240 3.4 9.2 1.0
CD1 A:TYR188 3.4 14.0 1.0
O A:HOH739 3.4 9.3 1.0
CE1 A:HIS191 3.6 8.0 1.0
C2 A:2P1601 3.6 14.0 1.0
ND1 A:HIS191 3.7 7.6 1.0
CE1 A:TYR188 3.9 14.4 1.0
C A:TYR240 3.9 6.6 1.0
C5 A:2P1601 4.1 12.9 1.0
CB A:TYR240 4.2 7.0 1.0
N A:GLY217 4.3 6.3 1.0
CA A:SER241 4.3 9.5 1.0
N A:SER241 4.4 6.7 1.0
C A:GLY217 4.4 6.4 1.0
O A:LYS216 4.5 8.5 1.0
CG A:TYR188 4.5 10.4 1.0
CA A:TYR240 4.6 6.7 1.0
C A:LYS216 4.7 7.0 1.0
N A:THR218 4.7 6.5 1.0
C1 A:2P1601 4.8 17.2 1.0
NE2 A:HIS191 4.9 7.3 1.0
CB A:TYR188 4.9 9.6 1.0
C A:SER241 4.9 9.6 1.0
C6 A:2P1601 5.0 13.6 1.0
O9 A:2P1601 5.0 14.7 1.0

Fluorine binding site 3 out of 6 in 4o15

Go back to Fluorine Binding Sites List in 4o15
Fluorine binding site 3 out of 6 in the The Crystal Structure of A Mutant Nampt (S165F) 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 A Mutant Nampt (S165F) in Complex with Gne- 618 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:18.5
occ:1.00
 F33 A:2P1601 0.0 18.5 1.0
C30 A:2P1601 1.4 15.4 1.0
F31 A:2P1601 2.2 17.6 1.0
F32 A:2P1601 2.3 18.4 1.0
C3 A:2P1601 2.4 10.7 1.0
C2 A:2P1601 2.8 14.0 1.0
CE1 A:TYR188 3.1 14.4 1.0
CD1 A:TYR188 3.2 14.0 1.0
C4 A:2P1601 3.6 13.4 1.0
CB A:TYR240 4.0 7.0 1.0
O A:HOH967 4.1 37.0 1.0
CZ A:TYR188 4.1 18.7 1.0
CG A:TYR188 4.1 10.4 1.0
C1 A:2P1601 4.1 17.2 1.0
O A:HOH816 4.7 16.7 1.0
OH A:TYR188 4.7 20.8 1.0
C5 A:2P1601 4.7 12.9 1.0
C A:TYR240 4.8 6.6 1.0
O A:TYR240 4.8 9.2 1.0
CE2 A:TYR188 4.9 19.3 1.0
CB A:TYR188 4.9 9.6 1.0
CD2 A:TYR188 4.9 17.4 1.0
CG A:TYR240 4.9 7.9 1.0
CG1 A:VAL242 4.9 8.1 1.0
O A:HOH1043 4.9 25.9 1.0
C6 A:2P1601 4.9 13.6 1.0

Fluorine binding site 4 out of 6 in 4o15

Go back to Fluorine Binding Sites List in 4o15
Fluorine binding site 4 out of 6 in the The Crystal Structure of A Mutant Nampt (S165F) 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 A Mutant Nampt (S165F) in Complex with Gne- 618 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:15.8
occ:1.00
 F31 B:2P1601 0.0 15.8 1.0
C30 B:2P1601 1.4 11.0 1.0
F33 B:2P1601 2.2 13.5 1.0
F32 B:2P1601 2.3 14.2 1.0
C3 B:2P1601 2.4 9.7 1.0
CA B:SER241 3.1 6.4 1.0
C B:SER241 3.1 6.0 1.0
C2 B:2P1601 3.1 10.1 1.0
N B:SER241 3.2 5.4 1.0
C4 B:2P1601 3.3 11.8 1.0
C B:TYR240 3.4 5.3 1.0
O B:SER241 3.4 5.7 1.0
CG1 B:VAL242 3.5 9.0 1.0
O B:TYR240 3.5 5.2 1.0
CB B:TYR240 3.7 7.0 1.0
N B:VAL242 3.7 6.0 1.0
O B:HOH823 3.8 15.8 1.0
CA B:TYR240 4.2 7.9 1.0
C1 B:2P1601 4.4 19.1 1.0
CB B:VAL242 4.4 9.4 1.0
CB B:SER241 4.5 5.2 1.0
C5 B:2P1601 4.5 11.2 1.0
CA B:VAL242 4.6 5.6 1.0
CE1 B:HIS191 4.6 10.2 1.0
O B:HOH1100 4.6 42.0 1.0
CG2 B:VAL242 4.7 7.4 1.0
C6 B:2P1601 5.0 15.8 1.0

Fluorine binding site 5 out of 6 in 4o15

Go back to Fluorine Binding Sites List in 4o15
Fluorine binding site 5 out of 6 in the The Crystal Structure of A Mutant Nampt (S165F) 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 A Mutant Nampt (S165F) in Complex with Gne- 618 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:14.2
occ:1.00
 F32 B:2P1601 0.0 14.2 1.0
C30 B:2P1601 1.4 11.0 1.0
F31 B:2P1601 2.3 15.8 1.0
F33 B:2P1601 2.3 13.5 1.0
C3 B:2P1601 2.4 9.7 1.0
C4 B:2P1601 2.8 11.8 1.0
CA B:GLY217 3.3 5.0 1.0
O B:TYR240 3.3 5.2 1.0
O B:HOH716 3.4 6.7 1.0
CD1 B:TYR188 3.4 10.3 1.0
CE1 B:HIS191 3.5 10.2 1.0
ND1 B:HIS191 3.6 7.8 1.0
C2 B:2P1601 3.7 10.1 1.0
C B:TYR240 3.8 5.3 1.0
CE1 B:TYR188 3.8 15.5 1.0
C5 B:2P1601 4.2 11.2 1.0
CB B:TYR240 4.2 7.0 1.0
N B:GLY217 4.2 7.5 1.0
CA B:SER241 4.3 6.4 1.0
N B:SER241 4.3 5.4 1.0
C B:GLY217 4.4 8.0 1.0
O B:LYS216 4.5 10.5 1.0
CG B:TYR188 4.5 11.0 1.0
CA B:TYR240 4.6 7.9 1.0
C B:LYS216 4.7 9.2 1.0
N B:THR218 4.7 7.2 1.0
C1 B:2P1601 4.8 19.1 1.0
NE2 B:HIS191 4.8 9.9 1.0
CB B:TYR188 4.9 7.6 1.0
C B:SER241 4.9 6.0 1.0
N B:TYR240 5.0 5.4 1.0
C6 B:2P1601 5.0 15.8 1.0

Fluorine binding site 6 out of 6 in 4o15

Go back to Fluorine Binding Sites List in 4o15
Fluorine binding site 6 out of 6 in the The Crystal Structure of A Mutant Nampt (S165F) 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 A Mutant Nampt (S165F) in Complex with Gne- 618 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:13.5
occ:1.00
 F33 B:2P1601 0.0 13.5 1.0
C30 B:2P1601 1.4 11.0 1.0
F31 B:2P1601 2.2 15.8 1.0
F32 B:2P1601 2.3 14.2 1.0
C3 B:2P1601 2.4 9.7 1.0
C2 B:2P1601 2.8 10.1 1.0
CE1 B:TYR188 3.2 15.5 1.0
CD1 B:TYR188 3.2 10.3 1.0
C4 B:2P1601 3.6 11.8 1.0
CB B:TYR240 4.0 7.0 1.0
CZ B:TYR188 4.1 17.9 1.0
O B:HOH1080 4.1 37.0 1.0
C1 B:2P1601 4.1 19.1 1.0
CG B:TYR188 4.1 11.0 1.0
O B:HOH823 4.7 15.8 1.0
C5 B:2P1601 4.7 11.2 1.0
OH B:TYR188 4.7 17.0 1.0
C B:TYR240 4.7 5.3 1.0
O B:TYR240 4.8 5.2 1.0
O B:HOH1100 4.8 42.0 1.0
CG1 B:VAL242 4.8 9.0 1.0
CE2 B:TYR188 4.8 13.9 1.0
CD2 B:TYR188 4.9 10.8 1.0
CG B:TYR240 4.9 7.3 1.0
CB B:TYR188 4.9 7.6 1.0
C6 B:2P1601 4.9 15.8 1.0
N B:SER241 5.0 5.4 1.0
CA B:TYR240 5.0 7.9 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 04:27:06 2024

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