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Fluorine in PDB 3kr8: Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939

Enzymatic activity of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939

All present enzymatic activity of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939:
2.4.2.30;

Protein crystallography data

The structure of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939, PDB code: 3kr8 was solved by T.Karlberg, P.Schutz, C.H.Arrowsmith, H.Berglund, C.Bountra, R.Collins, A.M.Edwards, S.Flodin, A.Flores, S.Graslund, M.Hammarstrom, A.Johansson, I.Johansson, A.Kallas, T.Kotenyova, A.Kotzsch, P.Kraulis, T.K.Nielsen, M.Moche, P.Nordlund, T.Nyman, C.Persson, M.I.Siponen, A.G.Thorsell, L.Tresaugues, S.Van Den Berg, J.Weigelt, M.Welin, M.Wisniewska, H.Schuler, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.46 / 2.10
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 90.750, 97.975, 119.464, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 25.5

Other elements in 3kr8:

The structure of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939 also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939 (pdb code 3kr8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939, PDB code: 3kr8:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3kr8

Go back to Fluorine Binding Sites List in 3kr8
Fluorine binding site 1 out of 6 in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1163

b:20.9
occ:1.00
 FAB A:XAV1163 0.0 20.9 1.0
CAU A:XAV1163 1.3 19.4 1.0
FAD A:XAV1163 2.1 22.4 1.0
FAC A:XAV1163 2.1 18.7 1.0
CAQ A:XAV1163 2.4 15.7 1.0
CAH A:XAV1163 2.8 13.3 1.0
O A:HOH42 3.1 12.5 1.0
CAG A:XAV1163 3.6 11.5 1.0
O A:HOH332 3.6 23.7 1.0
CD1 A:ILE1075 3.7 10.7 1.0
O A:ALA1049 3.7 13.1 1.0
CG1 A:ILE1075 4.0 12.1 1.0
CAF A:XAV1163 4.2 9.6 1.0
O A:HOH226 4.2 32.1 1.0
CA A:TYR1050 4.4 12.9 1.0
O A:HOH277 4.5 21.3 1.0
C A:ALA1049 4.6 13.8 1.0
CE2 A:PHE1035 4.7 18.4 1.0
CAE A:XAV1163 4.7 10.5 1.0
CD2 A:TYR1050 4.8 11.7 1.0
N A:TYR1050 4.8 13.6 1.0

Fluorine binding site 2 out of 6 in 3kr8

Go back to Fluorine Binding Sites List in 3kr8
Fluorine binding site 2 out of 6 in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1163

b:18.7
occ:1.00
 FAC A:XAV1163 0.0 18.7 1.0
CAU A:XAV1163 1.3 19.4 1.0
FAB A:XAV1163 2.1 20.9 1.0
FAD A:XAV1163 2.2 22.4 1.0
CAQ A:XAV1163 2.3 15.7 1.0
CAG A:XAV1163 2.8 11.5 1.0
CE2 A:PHE1035 3.3 18.4 1.0
CAH A:XAV1163 3.5 13.3 1.0
O A:ALA1049 3.5 13.1 1.0
O A:HOH226 3.6 32.1 1.0
CD2 A:PHE1035 3.7 17.0 1.0
O A:HIS1048 3.7 15.7 1.0
C A:HIS1048 3.9 15.8 1.0
O A:HOH55 4.0 13.4 1.0
CAE A:XAV1163 4.2 10.5 1.0
CA A:HIS1048 4.2 17.3 1.0
O A:ARG1047 4.2 18.0 1.0
C A:ALA1049 4.3 13.8 1.0
O A:HOH332 4.4 23.7 1.0
N A:ALA1049 4.5 14.9 1.0
OG A:SER1033 4.5 9.8 1.0
CZ A:PHE1035 4.5 21.2 1.0
O A:HOH42 4.6 12.5 1.0
CAF A:XAV1163 4.7 9.6 1.0
CD A:PRO1034 4.8 12.0 1.0
N A:TYR1050 4.9 13.6 1.0
CAP A:XAV1163 5.0 9.7 1.0

Fluorine binding site 3 out of 6 in 3kr8

Go back to Fluorine Binding Sites List in 3kr8
Fluorine binding site 3 out of 6 in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1163

b:22.4
occ:1.00
 FAD A:XAV1163 0.0 22.4 1.0
CAU A:XAV1163 1.3 19.4 1.0
FAB A:XAV1163 2.1 20.9 1.0
FAC A:XAV1163 2.2 18.7 1.0
CAQ A:XAV1163 2.4 15.7 1.0
CAG A:XAV1163 3.0 11.5 1.0
O A:HOH332 3.0 23.7 1.0
CAH A:XAV1163 3.4 13.3 1.0
CD A:PRO1034 3.5 12.0 1.0
CE2 A:PHE1035 3.7 18.4 1.0
CG A:PRO1034 3.7 13.4 1.0
O A:HOH277 3.8 21.3 1.0
CD2 A:PHE1035 4.2 17.0 1.0
CAE A:XAV1163 4.3 10.5 1.0
O A:HOH305 4.4 43.9 1.0
CZ A:PHE1035 4.4 21.2 1.0
CG1 A:ILE1075 4.6 12.1 1.0
CAF A:XAV1163 4.6 9.6 1.0
OG A:SER1033 4.6 9.8 1.0
CD1 A:ILE1075 4.8 10.7 1.0
N A:PRO1034 4.9 12.2 1.0
CAP A:XAV1163 5.0 9.7 1.0

Fluorine binding site 4 out of 6 in 3kr8

Go back to Fluorine Binding Sites List in 3kr8
Fluorine binding site 4 out of 6 in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1163

b:23.7
occ:1.00
 FAB C:XAV1163 0.0 23.7 1.0
CAU C:XAV1163 1.3 18.9 1.0
FAD C:XAV1163 2.1 20.9 1.0
FAC C:XAV1163 2.2 21.9 1.0
CAQ C:XAV1163 2.3 14.8 1.0
CAH C:XAV1163 2.6 13.7 1.0
O C:ALA1049 3.4 15.4 1.0
O C:HOH38 3.4 29.1 1.0
CAG C:XAV1163 3.5 11.8 1.0
CD1 C:ILE1075 3.6 12.8 1.0
CG1 C:ILE1075 4.0 12.5 1.0
O C:HOH188 4.0 33.3 1.0
CAF C:XAV1163 4.1 12.1 1.0
CA C:TYR1050 4.3 16.7 1.0
C C:ALA1049 4.3 16.5 1.0
CD2 C:TYR1050 4.6 14.2 1.0
CAE C:XAV1163 4.6 11.0 1.0
O C:HOH186 4.7 22.1 1.0
N C:TYR1050 4.7 16.4 1.0
CE2 C:PHE1035 4.8 21.5 1.0
CAP C:XAV1163 4.9 10.2 1.0
CB C:TYR1050 4.9 16.6 1.0

Fluorine binding site 5 out of 6 in 3kr8

Go back to Fluorine Binding Sites List in 3kr8
Fluorine binding site 5 out of 6 in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1163

b:21.9
occ:1.00
 FAC C:XAV1163 0.0 21.9 1.0
CAU C:XAV1163 1.3 18.9 1.0
FAD C:XAV1163 2.0 20.9 1.0
FAB C:XAV1163 2.2 23.7 1.0
CAQ C:XAV1163 2.4 14.8 1.0
CAG C:XAV1163 2.8 11.8 1.0
CE2 C:PHE1035 3.3 21.5 1.0
O C:ALA1049 3.5 15.4 1.0
CAH C:XAV1163 3.5 13.7 1.0
CD2 C:PHE1035 3.6 19.8 1.0
O C:HIS1048 3.8 20.0 1.0
C C:HIS1048 4.0 19.9 1.0
O C:ARG1047 4.1 24.1 1.0
O C:HOH39 4.1 4.4 1.0
CAE C:XAV1163 4.2 11.0 1.0
CA C:HIS1048 4.3 21.0 1.0
C C:ALA1049 4.3 16.5 1.0
O C:HOH188 4.5 33.3 1.0
CZ C:PHE1035 4.5 22.2 1.0
OG C:SER1033 4.6 11.4 1.0
N C:ALA1049 4.6 18.3 1.0
CAF C:XAV1163 4.7 12.1 1.0
CD C:PRO1034 4.9 14.7 1.0
CG C:PHE1035 5.0 19.8 1.0
CAP C:XAV1163 5.0 10.2 1.0

Fluorine binding site 6 out of 6 in 3kr8

Go back to Fluorine Binding Sites List in 3kr8
Fluorine binding site 6 out of 6 in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1163

b:20.9
occ:1.00
 FAD C:XAV1163 0.0 20.9 1.0
CAU C:XAV1163 1.3 18.9 1.0
FAC C:XAV1163 2.0 21.9 1.0
FAB C:XAV1163 2.1 23.7 1.0
CAQ C:XAV1163 2.3 14.8 1.0
CAG C:XAV1163 3.0 11.8 1.0
O C:HOH188 3.0 33.3 1.0
CAH C:XAV1163 3.4 13.7 1.0
CE2 C:PHE1035 3.6 21.5 1.0
CD C:PRO1034 3.7 14.7 1.0
CG C:PRO1034 3.8 15.0 1.0
O C:HOH186 3.9 22.1 1.0
CD2 C:PHE1035 4.1 19.8 1.0
CAE C:XAV1163 4.3 11.0 1.0
CZ C:PHE1035 4.5 22.2 1.0
CG1 C:ILE1075 4.5 12.5 1.0
CAF C:XAV1163 4.6 12.1 1.0
CD1 C:ILE1075 4.6 12.8 1.0
OG C:SER1033 4.7 11.4 1.0
CAP C:XAV1163 5.0 10.2 1.0
CB C:PRO1034 5.0 15.2 1.0

Reference:

T.Karlberg, N.Markova, I.Johansson, M.Hammarstrom, P.Schutz, J.Weigelt, H.Schuler. Structural Basis For the Interaction Between Tankyrase-2 and A Potent Wnt-Signaling Inhibitor. J.Med.Chem. V. 53 5352 2010.
ISSN: ISSN 0022-2623
PubMed: 20565110
DOI: 10.1021/JM100249W
Page generated: Wed Jul 31 20:12:40 2024

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