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Fluorine in PDB 7kko: Structure of the Catalytic Domain of Tankyrase 1 in Complex with Olaparib

Protein crystallography data

The structure of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Olaparib, PDB code: 7kko 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) 57.12 / 1.56
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 79.29, 90.41, 199.84, 90, 90, 90
R / Rfree (%) 19.4 / 22.1

Other elements in 7kko:

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

Zinc (Zn) 3 atoms

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 3 in 7kko

Go back to Fluorine Binding Sites List in 7kko
Fluorine binding site 1 out of 3 in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Olaparib


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 Olaparib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1402

b:21.0
occ:1.00
FAA A:09L1402 0.0 21.0 1.0
CAU A:09L1402 1.3 18.7 1.0
CAR A:09L1402 2.4 17.3 1.0
CAX A:09L1402 2.4 18.8 1.0
CAO A:09L1402 2.6 20.7 1.0
NAF A:09L1402 2.8 18.4 1.0
CAQ A:09L1402 2.9 19.0 1.0
O A:HIS1201 3.2 17.2 1.0
CAS A:09L1402 3.7 16.9 1.0
CAW A:09L1402 3.7 18.5 1.0
O A:HOH1553 3.8 18.9 1.0
OAC A:09L1402 4.0 20.6 1.0
CAM A:09L1402 4.1 19.6 1.0
CAT A:09L1402 4.1 19.2 1.0
CAP A:09L1402 4.2 19.5 1.0
CA A:TYR1203 4.2 18.0 1.0
N A:TYR1203 4.2 18.2 1.0
CB A:TYR1203 4.2 19.0 1.0
C A:ALA1202 4.4 20.1 1.0
C A:HIS1201 4.4 16.2 1.0
O A:ALA1202 4.5 18.2 1.0
CD1 A:TYR1203 4.7 21.8 1.0
O A:HOH1688 4.8 24.0 1.0
CG A:TYR1203 4.8 20.0 1.0
O A:HOH1568 4.8 19.4 1.0

Fluorine binding site 2 out of 3 in 7kko

Go back to Fluorine Binding Sites List in 7kko
Fluorine binding site 2 out of 3 in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Olaparib


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 Olaparib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1402

b:33.8
occ:1.00
FAA B:09L1402 0.0 33.8 1.0
CAU B:09L1402 1.4 33.5 1.0
CAX B:09L1402 2.4 30.1 1.0
CAR B:09L1402 2.4 32.0 1.0
CAO B:09L1402 2.5 32.3 1.0
NAF B:09L1402 2.7 29.4 1.0
CAQ B:09L1402 2.9 29.0 1.0
O B:HIS1201 3.3 34.5 1.0
CAW B:09L1402 3.6 31.0 1.0
CAS B:09L1402 3.7 26.8 1.0
O B:HOH1664 3.7 58.9 1.0
O B:HOH1661 3.7 56.6 1.0
O B:HOH1687 3.8 50.2 1.0
N B:TYR1203 3.9 34.0 1.0
CAM B:09L1402 3.9 33.8 1.0
CA B:TYR1203 4.0 34.1 1.0
CAP B:09L1402 4.0 33.1 1.0
C B:ALA1202 4.1 35.6 1.0
CB B:TYR1203 4.1 35.0 1.0
OAC B:09L1402 4.1 24.4 1.0
CAT B:09L1402 4.2 27.5 1.0
O B:ALA1202 4.3 33.6 1.0
C B:HIS1201 4.4 33.2 1.0
O B:HOH1574 4.7 32.1 1.0
CA B:ALA1202 4.7 29.4 1.0
NAE B:09L1402 4.8 37.1 1.0
CG B:TYR1203 4.9 36.6 1.0

Fluorine binding site 3 out of 3 in 7kko

Go back to Fluorine Binding Sites List in 7kko
Fluorine binding site 3 out of 3 in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Olaparib


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 Olaparib within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1402

b:21.9
occ:1.00
FAA C:09L1402 0.0 21.9 1.0
CAU C:09L1402 1.4 20.0 1.0
CAX C:09L1402 2.4 19.3 1.0
CAR C:09L1402 2.4 20.6 1.0
CAO C:09L1402 2.7 21.0 1.0
NAF C:09L1402 2.9 20.1 1.0
CAQ C:09L1402 2.9 22.4 1.0
O C:HIS1201 3.1 15.8 1.0
ND2 A:ASN1285 3.4 16.8 1.0
CG1 A:VAL1284 3.4 19.7 1.0
CAW C:09L1402 3.6 19.5 1.0
CAS C:09L1402 3.7 17.6 1.0
OD1 A:ASN1285 3.7 24.3 1.0
O C:HOH1520 3.9 25.4 1.0
CG A:ASN1285 4.0 23.1 1.0
N C:TYR1203 4.0 16.4 1.0
CA C:TYR1203 4.0 17.7 1.0
OAC C:09L1402 4.0 22.1 1.0
CAT C:09L1402 4.2 20.5 1.0
C C:ALA1202 4.2 19.2 1.0
CAP C:09L1402 4.2 22.0 1.0
CB C:TYR1203 4.2 19.3 1.0
CAM C:09L1402 4.2 21.6 1.0
C C:HIS1201 4.3 15.1 1.0
O C:ALA1202 4.4 19.0 1.0
CB A:VAL1284 4.5 19.2 1.0
CD1 C:TYR1203 4.8 24.6 1.0
CG C:TYR1203 4.8 22.4 1.0
O C:HOH1639 4.8 30.4 1.0
CA C:ALA1202 4.9 15.8 1.0
O C:HOH1545 4.9 25.9 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: Tue Jul 15 20:51:43 2025

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