Fluorine in PDB 7v8y: Crystal Structure of Mouse CRY2 in Complex with SHP1703 Compound

The structure of Crystal Structure of Mouse CRY2 in Complex with SHP1703 Compound, PDB code: 7v8y was solved by S.A.Miller, T.Hirota, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.87 / 1.90
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	77.737, 77.737, 159.158, 90, 90, 120
R / Rfree (%)	16.6 / 20.6

The binding sites of Fluorine atom in the Crystal Structure of Mouse CRY2 in Complex with SHP1703 Compound (pdb code 7v8y). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Mouse CRY2 in Complex with SHP1703 Compound, PDB code: 7v8y:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Mouse CRY2 in Complex with SHP1703 Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Mouse CRY2 in Complex with SHP1703 Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:25.3 occ:0.97 F16 A:5YH601 0.0 25.3 1.0 C15 A:5YH601 1.4 22.8 1.0 C17 A:5YH601 2.3 23.6 1.0 C14 A:5YH601 2.4 24.3 1.0 CB A:ALA380 2.8 24.4 1.0 CD2 A:TRP415 3.6 27.1 1.0 CB A:LEU418 3.6 22.8 1.0 C18 A:5YH601 3.6 23.0 1.0 C13 A:5YH601 3.7 23.3 1.0 CG A:LEU418 3.7 27.1 1.0 CE2 A:TRP415 3.8 25.2 1.0 CG A:TRP415 3.8 23.1 1.0 CA A:TRP415 3.9 25.0 1.0 CE3 A:TRP415 3.9 22.4 1.0 O A:SER414 4.0 22.2 1.0 O A:ARG376 4.1 23.9 1.0 C12 A:5YH601 4.1 23.4 1.0 NE1 A:TRP415 4.2 24.6 1.0 CD1 A:TRP415 4.2 25.8 1.0 N A:TRP415 4.2 24.1 1.0 CD1 A:LEU418 4.3 31.9 1.0 C A:SER414 4.3 22.5 1.0 CZ2 A:TRP415 4.3 24.1 1.0 CA A:ALA380 4.3 23.1 1.0 CZ3 A:TRP415 4.4 25.3 1.0 CB A:TRP415 4.4 24.8 1.0 CH2 A:TRP415 4.6 27.1 1.0 C A:ARG376 4.7 24.4 1.0 CB A:SER414 4.9 23.8 1.0 CD2 A:LEU418 4.9 22.6 1.0 C A:TRP415 4.9 27.1 1.0 CE2 A:PHE399 5.0 21.2 1.0 C19 A:5YH601 5.0 23.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Mouse CRY2 in Complex with SHP1703 Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Mouse CRY2 in Complex with SHP1703 Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:24.8 occ:0.97 F25 A:5YH601 0.0 24.8 1.0 C23 A:5YH601 1.4 22.5 1.0 C24 A:5YH601 2.3 20.1 1.0 C22 A:5YH601 2.4 21.4 1.0 CA A:ALA406 3.2 26.9 1.0 CA A:ASN411 3.2 26.1 1.0 CB A:ASN411 3.3 24.1 1.0 CB A:ALA406 3.4 23.8 1.0 N A:ASN411 3.6 23.5 1.0 C19 A:5YH601 3.6 23.9 1.0 CG A:ASN411 3.6 24.7 1.0 C21 A:5YH601 3.6 23.7 1.0 OD1 A:ASN411 3.7 23.7 1.0 CG2 A:VAL410 3.7 27.7 1.0 CD1 A:LEU403 3.8 33.0 1.0 N A:ALA406 4.0 23.1 1.0 C A:VAL410 4.0 20.3 1.0 O A:ASP405 4.0 23.0 1.0 C20 A:5YH601 4.1 23.6 1.0 O A:VAL410 4.2 24.1 1.0 N A:ASP407 4.3 24.4 1.0 C A:ALA406 4.3 23.8 1.0 C A:ASP405 4.3 23.8 1.0 OD1 A:ASP405 4.4 26.8 1.0 ND2 A:ASN411 4.5 24.6 1.0 C A:ASN411 4.6 26.9 1.0 NH1 A:ARG376 4.7 25.5 1.0 CB A:VAL410 4.7 24.2 1.0 O A:ASP407 4.8 26.4 1.0 CD2 A:PHE399 4.9 22.5 1.0 C18 A:5YH601 4.9 23.0 1.0 CA A:VAL410 5.0 19.5 1.0

S.Miller, M.Kesherwani, P.Chan, Y.Nagai, M.Yagi, J.Cope, F.Tama, S.A.Kay, T.Hirota. CRY2 Isoform Selectivity of A Circadian Clock Modulator with Antiglioblastoma Efficacy. Proc.Natl.Acad.Sci.Usa V. 119 36119 2022.
ISSN: ESSN 1091-6490
PubMed: 36161947
DOI: 10.1073/PNAS.2203936119