Fluorine in PDB 7kkn: Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib

Protein crystallography data

The structure of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib, PDB code: 7kkn was solved by K.S.Gajiwala, K.Ryan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.52 / 1.48
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.66, 113.86, 83.35, 90, 91.03, 90
R / Rfree (%) 18.4 / 21.5

Other elements in 7kkn:

The structure of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib (pdb code 7kkn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib, PDB code: 7kkn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 7kkn

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Fluorine binding site 1 out of 8 in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F9002

b:26.1
occ:1.00
 F2 A:2YQ9002 0.0 26.1 1.0
C14 A:2YQ9002 1.4 19.7 1.0
C15 A:2YQ9002 2.4 15.3 1.0
C13 A:2YQ9002 2.4 16.3 1.0
C A:GLY1205 3.1 31.7 1.0
N A:GLY1206 3.4 24.6 1.0
O A:GLY1205 3.4 32.6 1.0
CA A:GLY1205 3.4 27.3 1.0
C16 A:2YQ9002 3.6 14.9 1.0
O B:HOH9348 3.6 35.6 1.0
C12 A:2YQ9002 3.6 13.7 1.0
N A:GLY1205 4.0 27.1 1.0
CA A:GLY1206 4.0 22.0 1.0
C11 A:2YQ9002 4.1 15.1 1.0
O A:HOH9314 4.3 51.3 1.0
O B:HOH9154 4.4 34.1 1.0
CD1 A:ILE1228 4.4 20.3 1.0
O A:HOH9285 4.5 34.2 1.0
O A:HOH9224 4.9 28.5 1.0

Fluorine binding site 2 out of 8 in 7kkn

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Fluorine binding site 2 out of 8 in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F9002

b:13.9
occ:1.00
 F1 A:2YQ9002 0.0 13.9 1.0
C9 A:2YQ9002 1.3 10.8 1.0
C10 A:2YQ9002 2.4 10.5 1.0
C8 A:2YQ9002 2.4 8.0 1.0
CE A:LYS1220 3.2 15.7 1.0
CB A:GLU1291 3.3 13.0 1.0
O A:PHE1214 3.4 10.2 1.0
CB A:ALA1215 3.4 11.3 1.0
CD A:LYS1220 3.6 15.7 1.0
C1 A:2YQ9002 3.6 9.8 1.0
C7 A:2YQ9002 3.6 9.1 1.0
C A:PHE1214 3.7 8.2 1.0
CA A:ALA1215 3.7 10.1 1.0
NZ A:LYS1220 3.8 14.4 1.0
N A:ALA1215 3.8 7.4 1.0
CG A:LYS1220 3.8 13.0 1.0
CA A:GLU1291 4.1 10.2 1.0
C2 A:2YQ9002 4.1 7.8 1.0
O A:ALA1290 4.1 12.8 1.0
OE1 A:GLU1291 4.2 16.0 1.0
CD A:GLU1291 4.4 24.1 1.0
CG A:GLU1291 4.5 12.6 1.0
CA A:PHE1214 4.6 6.0 1.0
N A:PHE1214 4.6 7.0 1.0
N3 A:2YQ9002 4.8 11.0 1.0
CB A:LYS1220 4.8 10.5 1.0
C4 A:2YQ9002 4.9 9.5 1.0
C A:ALA1290 5.0 11.8 1.0
CB A:TYR1213 5.0 8.4 1.0

Fluorine binding site 3 out of 8 in 7kkn

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Fluorine binding site 3 out of 8 in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F9002

b:25.2
occ:1.00
 F2 B:2YQ9002 0.0 25.2 1.0
C14 B:2YQ9002 1.3 20.1 1.0
C15 B:2YQ9002 2.3 16.4 1.0
C13 B:2YQ9002 2.4 18.5 1.0
C B:GLY1205 3.1 26.7 1.0
CA B:GLY1205 3.2 23.1 1.0
N B:GLY1206 3.2 19.7 1.0
O B:GLY1205 3.5 26.8 1.0
C16 B:2YQ9002 3.6 15.6 1.0
C12 B:2YQ9002 3.6 16.7 1.0
O B:HOH9168 3.7 34.2 1.0
CA B:GLY1206 4.0 18.9 1.0
C11 B:2YQ9002 4.1 12.6 1.0
O B:ILE1204 4.2 27.6 1.0
N B:GLY1205 4.2 24.3 1.0
CE1 B:TYR1203 4.2 36.1 1.0
CD1 B:ILE1228 4.4 19.4 1.0
C B:ILE1204 4.5 28.0 1.0
CD1 B:TYR1203 4.7 34.0 1.0
O B:HOH9101 4.7 21.8 1.0
O B:TYR1203 4.9 34.3 1.0

Fluorine binding site 4 out of 8 in 7kkn

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Fluorine binding site 4 out of 8 in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F9002

b:12.0
occ:1.00
 F1 B:2YQ9002 0.0 12.0 1.0
C9 B:2YQ9002 1.3 7.8 1.0
C10 B:2YQ9002 2.3 8.1 1.0
C8 B:2YQ9002 2.4 7.8 1.0
CE B:LYS1220 3.2 13.7 1.0
CB B:GLU1291 3.3 12.2 1.0
O B:PHE1214 3.4 9.4 1.0
CD B:LYS1220 3.5 14.3 1.0
CB B:ALA1215 3.5 10.2 1.0
C1 B:2YQ9002 3.6 8.5 1.0
C7 B:2YQ9002 3.6 8.7 1.0
C B:PHE1214 3.7 9.9 1.0
CG B:LYS1220 3.8 11.9 1.0
CA B:ALA1215 3.8 8.3 1.0
NZ B:LYS1220 3.8 10.7 1.0
N B:ALA1215 3.9 8.1 1.0
O B:ALA1290 4.1 11.9 1.0
CA B:GLU1291 4.1 9.6 1.0
C2 B:2YQ9002 4.1 7.4 1.0
OE1 B:GLU1291 4.1 16.8 1.0
CD B:GLU1291 4.4 19.9 1.0
CG B:GLU1291 4.4 12.1 1.0
CA B:PHE1214 4.6 6.7 1.0
N B:PHE1214 4.6 7.2 1.0
N3 B:2YQ9002 4.8 10.3 1.0
CB B:LYS1220 4.8 8.6 1.0
C4 B:2YQ9002 4.9 9.0 1.0
C B:ALA1290 4.9 11.4 1.0
N B:GLU1291 5.0 11.2 1.0

Fluorine binding site 5 out of 8 in 7kkn

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Fluorine binding site 5 out of 8 in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F9002

b:32.6
occ:1.00
 F2 C:2YQ9002 0.0 32.6 1.0
C14 C:2YQ9002 1.3 31.4 1.0
C15 C:2YQ9002 2.4 30.4 1.0
C13 C:2YQ9002 2.4 30.8 1.0
O C:GLY1205 2.9 41.0 1.0
C C:GLY1205 2.9 40.6 1.0
O C:HOH9223 3.2 39.3 1.0
CE1 C:TYR1203 3.3 42.9 0.7
N C:GLY1206 3.3 35.2 1.0
CA C:GLY1205 3.4 37.3 1.0
C12 C:2YQ9002 3.6 28.5 1.0
C16 C:2YQ9002 3.6 28.8 1.0
OH C:TYR1203 3.7 51.0 0.7
CZ C:TYR1203 3.8 49.1 0.7
CA C:GLY1206 3.9 34.0 1.0
C11 C:2YQ9002 4.1 26.9 1.0
CD1 C:TYR1203 4.2 41.6 0.7
N C:GLY1205 4.5 37.9 1.0
O C:HOH9111 4.9 35.5 1.0
C C:GLY1206 5.0 36.9 1.0

Fluorine binding site 6 out of 8 in 7kkn

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Fluorine binding site 6 out of 8 in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F9002

b:24.5
occ:1.00
 F1 C:2YQ9002 0.0 24.5 1.0
C9 C:2YQ9002 1.3 19.9 1.0
C10 C:2YQ9002 2.3 17.0 1.0
C8 C:2YQ9002 2.3 15.3 1.0
CE C:LYS1220 3.2 30.7 1.0
O C:PHE1214 3.4 17.4 1.0
CB C:ALA1215 3.6 15.9 1.0
CD C:LYS1220 3.6 29.8 1.0
C1 C:2YQ9002 3.6 13.9 1.0
C7 C:2YQ9002 3.6 18.0 1.0
C C:PHE1214 3.8 18.0 1.0
CA C:ALA1215 3.8 16.0 1.0
CG C:LYS1220 3.9 21.2 1.0
CG C:GLU1291 3.9 32.9 1.0
CA C:GLU1291 3.9 21.6 1.0
O C:ALA1290 3.9 25.0 1.0
N C:ALA1215 4.0 16.0 1.0
CB C:GLU1291 4.0 23.2 1.0
C2 C:2YQ9002 4.1 13.5 1.0
NZ C:LYS1220 4.1 38.8 1.0
CD C:GLU1291 4.2 47.6 1.0
OE1 C:GLU1291 4.5 37.8 1.0
OE2 C:GLU1291 4.6 35.6 1.0
N C:PHE1214 4.6 13.1 1.0
N3 C:2YQ9002 4.7 20.1 1.0
CA C:PHE1214 4.7 12.7 1.0
C C:ALA1290 4.8 26.0 1.0
N C:GLU1291 4.8 22.5 1.0
C4 C:2YQ9002 4.8 13.2 1.0
CB C:TYR1213 4.9 13.6 1.0
O C:HOH9137 4.9 22.7 1.0
CB C:LYS1220 4.9 19.3 1.0
N C:TYR1292 5.0 19.2 1.0
C C:GLU1291 5.0 24.8 1.0

Fluorine binding site 7 out of 8 in 7kkn

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Fluorine binding site 7 out of 8 in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F9002

b:28.3
occ:1.00
 F2 D:2YQ9002 0.0 28.3 1.0
C14 D:2YQ9002 1.3 24.2 1.0
C13 D:2YQ9002 2.3 21.6 1.0
C15 D:2YQ9002 2.4 20.5 1.0
C D:GLY1205 3.0 35.6 1.0
O D:GLY1205 3.1 34.1 1.0
CA D:GLY1205 3.4 34.7 1.0
N D:GLY1206 3.5 29.7 1.0
O D:HOH9302 3.5 48.2 1.0
C12 D:2YQ9002 3.6 20.4 1.0
C16 D:2YQ9002 3.6 17.9 1.0
CA D:GLY1206 4.0 28.9 1.0
C11 D:2YQ9002 4.1 16.1 1.0
N D:GLY1205 4.6 36.1 1.0

Fluorine binding site 8 out of 8 in 7kkn

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Fluorine binding site 8 out of 8 in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F9002

b:18.4
occ:1.00
 F1 D:2YQ9002 0.0 18.4 1.0
C9 D:2YQ9002 1.3 15.7 1.0
C10 D:2YQ9002 2.4 14.3 1.0
C8 D:2YQ9002 2.4 14.9 1.0
CB D:GLU1291 3.3 21.7 1.0
CE D:LYS1220 3.4 25.0 1.0
CB D:ALA1215 3.5 12.6 1.0
O D:PHE1214 3.5 13.0 1.0
CD D:LYS1220 3.6 22.2 1.0
C1 D:2YQ9002 3.6 12.6 1.0
C7 D:2YQ9002 3.6 13.1 1.0
C D:PHE1214 3.8 13.3 1.0
CG D:LYS1220 3.8 17.2 1.0
CA D:ALA1215 3.9 11.2 1.0
N D:ALA1215 4.0 11.0 1.0
NZ D:LYS1220 4.0 31.5 1.0
CA D:GLU1291 4.1 18.1 1.0
C2 D:2YQ9002 4.1 9.5 1.0
O D:ALA1290 4.1 18.9 1.0
OE1 D:GLU1291 4.2 27.4 1.0
CD D:GLU1291 4.3 28.5 1.0
CG D:GLU1291 4.4 25.8 1.0
N D:PHE1214 4.6 9.5 1.0
OE2 D:GLU1291 4.7 23.3 1.0
CA D:PHE1214 4.7 9.3 1.0
N3 D:2YQ9002 4.8 15.7 1.0
CB D:LYS1220 4.8 13.4 1.0
C4 D:2YQ9002 4.9 12.3 1.0
CB D:TYR1213 4.9 10.7 1.0
N D:GLU1291 5.0 16.8 1.0
C D:ALA1290 5.0 20.6 1.0

Reference:

K.Ryan, B.Bolanos, M.Smith, P.Palde, P.D.Cuenca, T.L.Vanarsdale, S.Niessen, L.Zhang, D.Behenna, M.A.Ornelas, K.T.Tran, S.Kaiser, L.Lum, A.Stewart, K.S.Gajiwala. Dissecting the Molecular Determinants of Clinical PARP1 Inhibitor Selectivity For TANKYRASE1. J.Biol.Chem. 2020.
ISSN: ESSN 1083-351X
PubMed: 33361107
DOI: 10.1074/JBC.RA120.016573
Page generated: Sun Jan 24 16:00:17 2021

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