Fluorine in PDB 4xnv: The Human P2Y1 Receptor in Complex with Bptu

The structure of The Human P2Y1 Receptor in Complex with Bptu, PDB code: 4xnv was solved by D.Zhang, Z.Gao, K.Jacobson, G.W.Han, R.Stevens, Q.Zhao, B.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.40 / 2.20
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	66.270, 66.270, 239.070, 90.00, 90.00, 120.00
R / Rfree (%)	20.7 / 23

The structure of The Human P2Y1 Receptor in Complex with Bptu also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the The Human P2Y1 Receptor in Complex with Bptu (pdb code 4xnv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The Human P2Y1 Receptor in Complex with Bptu, PDB code: 4xnv:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the The Human P2Y1 Receptor in Complex with Bptu


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Human P2Y1 Receptor in Complex with Bptu within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:70.0 occ:1.00 FAE A:BUR1101 0.0 70.0 1.0 CBF A:BUR1101 1.4 68.2 1.0 FAF A:BUR1101 2.2 70.4 1.0 FAG A:BUR1101 2.3 67.2 1.0 OAW A:BUR1101 2.3 63.0 1.0 CAZ A:BUR1101 2.9 57.6 1.0 CZ A:PHE62 3.2 48.3 1.0 CAQ A:BUR1101 3.2 53.9 1.0 CE2 A:PHE66 3.3 58.0 1.0 CZ A:PHE66 3.4 55.1 1.0 CD2 A:PHE66 3.4 54.2 1.0 CE2 A:PHE62 3.5 51.2 1.0 CE1 A:PHE66 3.6 53.5 1.0 CG A:PHE66 3.6 49.7 1.0 CD1 A:PHE66 3.7 51.2 1.0 CAR A:BUR1101 3.9 55.6 1.0 CBA A:Y011105 4.0 71.0 1.0 CAB A:Y011105 4.1 71.1 1.0 CE1 A:PHE62 4.3 47.4 1.0 CAO A:BUR1101 4.4 52.3 1.0 CB A:PHE66 4.5 47.1 1.0 CAA A:Y011105 4.8 71.0 1.0 CD2 A:PHE62 4.8 47.7 1.0 CAP A:BUR1101 4.9 53.9 1.0

Fluorine binding site 2 out of 3 in the The Human P2Y1 Receptor in Complex with Bptu


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Human P2Y1 Receptor in Complex with Bptu within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:70.4 occ:1.00 FAF A:BUR1101 0.0 70.4 1.0 CBF A:BUR1101 1.3 68.2 1.0 FAE A:BUR1101 2.2 70.0 1.0 FAG A:BUR1101 2.2 67.2 1.0 OAW A:BUR1101 2.3 63.0 1.0 CAB A:Y011105 3.5 71.1 1.0 CAZ A:BUR1101 3.5 57.6 1.0 CE2 A:PHE66 3.9 58.0 1.0 CZ A:PHE66 4.1 55.1 1.0 CBA A:Y011105 4.3 71.0 1.0 CAR A:BUR1101 4.4 55.6 1.0 CAQ A:BUR1101 4.4 53.9 1.0 CD2 A:PHE66 4.6 54.2 1.0 CE1 A:PHE66 4.9 53.5 1.0

Fluorine binding site 3 out of 3 in the The Human P2Y1 Receptor in Complex with Bptu


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Human P2Y1 Receptor in Complex with Bptu within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:67.2 occ:1.00 FAG A:BUR1101 0.0 67.2 1.0 CBF A:BUR1101 1.4 68.2 1.0 FAF A:BUR1101 2.2 70.4 1.0 FAE A:BUR1101 2.3 70.0 1.0 OAW A:BUR1101 2.4 63.0 1.0 CAZ A:BUR1101 2.9 57.6 1.0 CAR A:BUR1101 3.1 55.6 1.0 CE2 A:PHE62 3.8 51.2 1.0 CZ A:PHE62 3.9 48.3 1.0 CAQ A:BUR1101 4.0 53.9 1.0 CAP A:BUR1101 4.3 53.9 1.0 CAB A:Y011105 4.4 71.1 1.0 CAP A:Y011105 4.4 68.3 1.0 OH4 A:1PE1114 4.5 91.2 1.0 CBA A:Y011105 4.5 71.0 1.0 C13 A:1PE1114 4.8 90.2 1.0 CAO A:BUR1101 4.9 52.3 1.0 CAO A:Y011105 4.9 67.8 1.0 CAJ A:Y011105 5.0 69.3 1.0

D.Zhang, Z.Gao, K.Zhang, E.Kiselev, S.Crane, J.Wang, S.Paoletta, C.Yi, L.Ma, W.Zhang, G.W.Han, H.Liu, V.Cherezov, V.Katritch, H.Jiang, R.Stevens, K.Jacobson, Q.Zhao, B.Wu. Two Disparate Ligand-Binding Sites in the Human P2Y1 Receptor Nature 2015.
ISSN: ESSN 1476-4687
DOI: 10.1038/NATURE14287