Fluorine in PDB 7zlo: Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 12

The structure of Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 12, PDB code: 7zlo was solved by S.Ramachandran, A.Ciulli, N.Makukhin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.68 / 2.22
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.926, 52.363, 77.583, 90, 108.29, 90
R / Rfree (%)	20 / 25

The binding sites of Fluorine atom in the Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 12 (pdb code 7zlo). 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 SOCS2:Elonginb:Elonginc in Complex with Compound 12, PDB code: 7zlo:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 12


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 SOCS2:Elonginb:Elonginc in Complex with Compound 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:57.6 occ:1.00 F08 A:JI0201 0.0 57.6 1.0 C07 A:JI0201 1.4 51.4 1.0 C09 A:JI0201 2.4 42.3 1.0 C06 A:JI0201 2.4 53.4 1.0 CD A:LYS59 3.2 48.4 1.0 CB A:LYS59 3.4 47.5 1.0 O A:HOH310 3.4 40.9 1.0 CE A:LYS59 3.5 56.3 1.0 O A:VAL55 3.6 37.2 1.0 C10 A:JI0201 3.6 44.4 1.0 C05 A:JI0201 3.7 50.8 1.0 CG A:LYS59 3.8 46.5 1.0 OD1 A:ASN56 4.0 48.6 1.0 NZ A:LYS59 4.0 58.8 1.0 C A:VAL55 4.0 41.0 1.0 CG2 A:VAL55 4.1 41.4 1.0 C04 A:JI0201 4.1 47.9 1.0 CA A:ASN56 4.4 39.8 1.0 N A:ASN56 4.4 43.4 1.0 CB A:VAL55 4.5 36.6 1.0 CG A:ASN56 4.6 51.9 1.0 CA A:LYS59 4.7 32.5 1.0 ND2 A:ASN94 4.7 33.7 1.0 CA A:VAL55 4.9 35.5 1.0 N A:LYS59 5.0 33.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 12


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 SOCS2:Elonginb:Elonginc in Complex with Compound 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:47.1 occ:1.00 F20 A:JI0201 0.0 47.1 1.0 C19 A:JI0201 1.4 45.0 1.0 C21 A:JI0201 2.3 43.0 1.0 C18 A:JI0201 2.4 44.8 1.0 C22 A:JI0201 2.7 42.6 1.0 C23 A:JI0201 3.0 46.2 1.0 O A:HIS149 3.3 49.4 1.0 CD2 A:LEU95 3.5 31.2 1.0 C24 A:JI0201 3.6 38.5 1.0 C17 A:JI0201 3.6 45.1 1.0 CD1 A:LEU150 3.9 32.0 1.0 C16 A:JI0201 4.1 41.5 1.0 C A:HIS149 4.1 51.9 1.0 CA A:LEU150 4.5 40.5 1.0 CG A:LEU95 4.6 35.1 1.0 CB A:LEU150 4.6 37.5 1.0 N A:LEU150 4.7 47.4 1.0 CD1 A:LEU95 4.7 34.7 1.0 CB A:LEU95 4.8 30.9 1.0 CG A:LEU150 4.8 34.0 1.0 O A:HOH312 4.8 59.0 1.0 CD1 A:ILE110 5.0 47.4 1.0

S.Ramachandran, A.Ciulli, N.Makukhin. Structure-Based Design of A Phosphotyrosine-Masked, Cell-Penetrant Small Molecule Covalently Targeting CYS111 on the E3 Ligase SOCS2 To Be Published.