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Fluorine in PDB 3uh4: Tankyrase-1 Complexed with Nvp-XAV939

Enzymatic activity of Tankyrase-1 Complexed with Nvp-XAV939

All present enzymatic activity of Tankyrase-1 Complexed with Nvp-XAV939:
2.4.2.30;

Protein crystallography data

The structure of Tankyrase-1 Complexed with Nvp-XAV939, PDB code: 3uh4 was solved by T.Stams, C.Kirby, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.07 / 2.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 123.915, 45.239, 88.135, 90.00, 90.44, 90.00
R / Rfree (%) 18 / 23.4

Other elements in 3uh4:

The structure of Tankyrase-1 Complexed with Nvp-XAV939 also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tankyrase-1 Complexed with Nvp-XAV939 (pdb code 3uh4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Tankyrase-1 Complexed with Nvp-XAV939, PDB code: 3uh4:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3uh4

Go back to Fluorine Binding Sites List in 3uh4
Fluorine binding site 1 out of 6 in the Tankyrase-1 Complexed with Nvp-XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tankyrase-1 Complexed with Nvp-XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:40.5
occ:1.00
 FAB A:XAV1 0.0 40.5 1.0
CAU A:XAV1 1.3 42.9 1.0
FAC A:XAV1 2.1 46.0 1.0
FAD A:XAV1 2.2 44.8 1.0
CAQ A:XAV1 2.4 37.0 1.0
CAH A:XAV1 2.8 32.3 1.0
CE2 A:PHE1188 3.1 39.7 1.0
CD2 A:PHE1188 3.3 35.6 1.0
CAG A:XAV1 3.6 34.2 1.0
CD A:PRO1187 3.8 24.4 1.0
CG A:PRO1187 4.0 29.2 1.0
CAF A:XAV1 4.2 29.8 1.0
OG A:SER1186 4.2 29.9 1.0
CZ A:PHE1188 4.4 39.3 1.0
C3 A:GOL11 4.6 36.9 1.0
CG A:PHE1188 4.7 33.6 1.0
CAE A:XAV1 4.8 28.1 1.0
O3 A:GOL11 4.9 33.2 1.0
N A:PRO1187 5.0 23.2 1.0

Fluorine binding site 2 out of 6 in 3uh4

Go back to Fluorine Binding Sites List in 3uh4
Fluorine binding site 2 out of 6 in the Tankyrase-1 Complexed with Nvp-XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tankyrase-1 Complexed with Nvp-XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:46.0
occ:1.00
 FAC A:XAV1 0.0 46.0 1.0
CAU A:XAV1 1.3 42.9 1.0
FAB A:XAV1 2.1 40.5 1.0
FAD A:XAV1 2.1 44.8 1.0
CAQ A:XAV1 2.3 37.0 1.0
CAG A:XAV1 3.1 34.2 1.0
CAH A:XAV1 3.2 32.3 1.0
CD A:PRO1187 3.4 24.4 1.0
CG A:PRO1187 3.4 29.2 1.0
CA A:GLY1227 3.9 25.3 1.0
CG1 A:ILE1228 4.0 31.1 1.0
N A:ILE1228 4.0 26.7 1.0
C A:GLY1227 4.3 29.1 1.0
CAE A:XAV1 4.3 28.1 1.0
CAF A:XAV1 4.4 29.8 1.0
CD1 A:ILE1228 4.6 36.9 1.0
CE2 A:PHE1188 4.8 39.7 1.0
N A:PRO1187 4.9 23.2 1.0
CAP A:XAV1 4.9 26.9 1.0
CB A:PRO1187 4.9 25.5 1.0
N A:GLY1227 5.0 25.4 1.0
CA A:ILE1228 5.0 26.3 1.0

Fluorine binding site 3 out of 6 in 3uh4

Go back to Fluorine Binding Sites List in 3uh4
Fluorine binding site 3 out of 6 in the Tankyrase-1 Complexed with Nvp-XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tankyrase-1 Complexed with Nvp-XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:44.8
occ:1.00
 FAD A:XAV1 0.0 44.8 1.0
CAU A:XAV1 1.3 42.9 1.0
FAC A:XAV1 2.1 46.0 1.0
FAB A:XAV1 2.2 40.5 1.0
CAQ A:XAV1 2.4 37.0 1.0
CAG A:XAV1 2.8 34.2 1.0
CAH A:XAV1 3.7 32.3 1.0
CG1 A:ILE1228 3.7 31.1 1.0
CD1 A:ILE1228 3.7 36.9 1.0
CAE A:XAV1 4.2 28.1 1.0
CAF A:XAV1 4.8 29.8 1.0
CE2 A:PHE1188 4.8 39.7 1.0

Fluorine binding site 4 out of 6 in 3uh4

Go back to Fluorine Binding Sites List in 3uh4
Fluorine binding site 4 out of 6 in the Tankyrase-1 Complexed with Nvp-XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Tankyrase-1 Complexed with Nvp-XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:50.9
occ:1.00
 FAB B:XAV1 0.0 50.9 1.0
CAU B:XAV1 1.3 47.5 1.0
FAD B:XAV1 2.2 50.2 1.0
FAC B:XAV1 2.2 46.8 1.0
CAQ B:XAV1 2.4 38.3 1.0
CAH B:XAV1 3.0 33.5 1.0
O B:HOH310 3.0 46.5 1.0
CAG B:XAV1 3.4 33.0 1.0
O B:HIS1201 3.5 39.6 1.0
C3 B:GOL9 3.7 45.0 1.0
O B:HOH236 4.3 39.2 1.0
CAF B:XAV1 4.3 32.1 1.0
O3 B:GOL9 4.4 46.3 1.0
CD2 B:PHE1188 4.4 53.0 1.0
O B:ALA1202 4.5 36.5 1.0
CAE B:XAV1 4.6 29.3 1.0
CA B:TYR1203 4.6 33.5 1.0
N B:TYR1203 4.6 34.3 1.0
C B:ALA1202 4.7 36.8 1.0
C B:HIS1201 4.7 38.0 1.0
CE2 B:PHE1188 4.7 55.9 1.0
O2 B:GOL9 4.7 43.7 1.0
O2 B:GOL10 4.7 79.3 1.0
CB B:TYR1203 4.9 33.4 1.0
C2 B:GOL9 4.9 44.0 1.0

Fluorine binding site 5 out of 6 in 3uh4

Go back to Fluorine Binding Sites List in 3uh4
Fluorine binding site 5 out of 6 in the Tankyrase-1 Complexed with Nvp-XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Tankyrase-1 Complexed with Nvp-XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:46.8
occ:1.00
 FAC B:XAV1 0.0 46.8 1.0
CAU B:XAV1 1.3 47.5 1.0
FAD B:XAV1 2.1 50.2 1.0
FAB B:XAV1 2.2 50.9 1.0
CAQ B:XAV1 2.4 38.3 1.0
CAH B:XAV1 3.0 33.5 1.0
CD B:PRO1187 3.4 36.3 1.0
CG B:PRO1187 3.5 41.1 1.0
CAG B:XAV1 3.5 33.0 1.0
CD2 B:PHE1188 4.1 53.0 1.0
OG B:SER1186 4.3 32.0 1.0
CAF B:XAV1 4.3 32.1 1.0
CE2 B:PHE1188 4.5 55.9 1.0
O B:HOH310 4.5 46.5 1.0
N B:PRO1187 4.7 34.3 1.0
CAE B:XAV1 4.7 29.3 1.0
CB B:PRO1187 4.9 37.0 1.0
CG1 B:ILE1228 5.0 36.9 1.0
O B:HOH219 5.0 39.6 1.0

Fluorine binding site 6 out of 6 in 3uh4

Go back to Fluorine Binding Sites List in 3uh4
Fluorine binding site 6 out of 6 in the Tankyrase-1 Complexed with Nvp-XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Tankyrase-1 Complexed with Nvp-XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:50.2
occ:1.00
 FAD B:XAV1 0.0 50.2 1.0
CAU B:XAV1 1.3 47.5 1.0
FAC B:XAV1 2.1 46.8 1.0
FAB B:XAV1 2.2 50.9 1.0
CAQ B:XAV1 2.4 38.3 1.0
CAG B:XAV1 2.8 33.0 1.0
CD1 B:ILE1228 3.4 42.0 1.0
O B:HOH310 3.5 46.5 1.0
CG1 B:ILE1228 3.6 36.9 1.0
CAH B:XAV1 3.7 33.5 1.0
O B:HOH236 3.8 39.2 1.0
O2 B:GOL10 3.9 79.3 1.0
CAE B:XAV1 4.2 29.3 1.0
CD1 B:TYR1203 4.6 34.4 1.0
C2 B:GOL10 4.6 79.1 1.0
O B:HOH219 4.9 39.6 1.0
CAF B:XAV1 4.9 32.1 1.0
CA B:TYR1203 4.9 33.5 1.0
C1 B:GOL10 5.0 79.4 1.0
CG B:TYR1203 5.0 33.6 1.0

Reference:

C.A.Kirby, A.Cheung, A.Fazal, M.D.Shultz, T.Stams. Structure of Human Tankyrase 1 in Complex with Small-Molecule Inhibitors PJ34 and XAV939. Acta Crystallogr.,Sect.F V. 68 115 2012.
ISSN: ESSN 1744-3091
PubMed: 22297980
DOI: 10.1107/S1744309111051219
Page generated: Wed Jul 31 23:03:48 2024

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