Fluorine in PDB 7zln: Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 11

The structure of Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 11, PDB code: 7zln 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)	53.93 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.687, 52.258, 77.491, 90, 107.94, 90
R / Rfree (%)	28 / 33.4

The binding sites of Fluorine atom in the Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 11 (pdb code 7zln). 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 11, PDB code: 7zln:
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 11


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 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:72.3 occ:1.00 F08 A:JI9201 0.0 72.3 1.0 C07 A:JI9201 1.4 65.4 1.0 C09 A:JI9201 2.4 57.2 1.0 C06 A:JI9201 2.4 60.2 1.0 CB A:LYS59 3.2 57.7 1.0 O A:VAL55 3.3 55.1 1.0 CD A:LYS59 3.6 63.5 1.0 C A:VAL55 3.6 56.3 1.0 C10 A:JI9201 3.6 63.0 1.0 C05 A:JI9201 3.6 59.7 1.0 CG A:LYS59 3.9 63.6 1.0 OD1 A:ASN56 3.9 60.2 1.0 CB A:VAL55 4.0 57.0 1.0 N A:ASN56 4.0 58.4 1.0 CE A:LYS59 4.1 58.2 1.0 CA A:ASN56 4.1 56.2 1.0 C04 A:JI9201 4.1 61.4 1.0 CA A:VAL55 4.4 49.1 1.0 CA A:LYS59 4.4 48.1 1.0 NZ A:LYS59 4.5 59.0 1.0 N A:LYS59 4.5 54.9 1.0 CG2 A:VAL55 4.7 66.1 1.0 ND2 A:ASN94 4.7 57.2 1.0 CG A:ASN56 4.8 62.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 11


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 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:56.5 occ:1.00 F20 A:JI9201 0.0 56.5 1.0 C19 A:JI9201 1.4 60.7 1.0 C18 A:JI9201 2.4 62.7 1.0 C21 A:JI9201 2.4 60.8 1.0 C22 A:JI9201 2.8 56.0 1.0 O A:HIS149 3.0 72.0 1.0 C17 A:JI9201 3.6 65.3 1.0 C23 A:JI9201 3.6 55.0 1.0 CD1 A:LEU150 4.0 45.7 1.0 CD1 A:LEU95 4.1 60.1 1.0 C16 A:JI9201 4.1 54.3 1.0 C A:HIS149 4.2 72.0 1.0 CD2 A:LEU95 4.7 54.7 1.0 CA A:LEU150 4.7 49.5 1.0 CG A:LEU95 4.9 49.7 1.0 O A:HOH315 4.9 62.7 1.0 N A:LEU150 4.9 57.4 1.0 CB A:LEU150 4.9 54.7 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.