Fluorine in PDB 7zlr: Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13

The structure of Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13, PDB code: 7zlr 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)	53.28 / 2.01
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.112, 52.246, 77.458, 90, 108.27, 90
R / Rfree (%)	20 / 25.5

The binding sites of Fluorine atom in the Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13 (pdb code 7zlr). 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 13, PDB code: 7zlr:
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 13


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 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:49.5 occ:1.00 F08 A:JH9201 0.0 49.5 1.0 C07 A:JH9201 1.4 43.5 1.0 C09 A:JH9201 2.4 39.7 1.0 C06 A:JH9201 2.4 41.9 1.0 O A:HOH335 3.5 41.9 1.0 O A:VAL55 3.5 35.6 1.0 C10 A:JH9201 3.7 39.4 1.0 CD A:LYS59 3.7 46.9 1.0 C05 A:JH9201 3.7 43.0 1.0 CB A:LYS59 3.7 43.6 1.0 CG2 A:VAL55 3.8 41.4 1.0 OD1 A:ASN56 3.9 45.8 1.0 CG A:LYS59 4.1 42.5 1.0 C A:VAL55 4.1 40.2 1.0 C04 A:JH9201 4.1 42.6 1.0 CE A:LYS59 4.2 52.1 1.0 CA A:ASN56 4.5 40.4 1.0 CG1 A:VAL55 4.5 41.0 1.0 N A:ASN56 4.6 41.8 1.0 CG A:ASN56 4.6 49.7 1.0 CB A:VAL55 4.6 37.1 1.0 NZ A:LYS59 4.7 55.9 1.0 ND2 A:ASN94 4.7 34.8 1.0 CA A:LYS59 4.9 34.2 1.0 CA A:VAL55 5.0 36.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13


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 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:54.1 occ:1.00 F20 A:JH9201 0.0 54.1 1.0 C19 A:JH9201 1.4 48.1 1.0 C18 A:JH9201 2.4 51.0 1.0 C21 A:JH9201 2.4 49.2 1.0 O A:HIS149 2.7 52.5 1.0 C22 A:JH9201 2.8 50.2 1.0 CD2 A:LEU95 3.3 32.0 1.0 C23 A:JH9201 3.3 47.2 1.0 C17 A:JH9201 3.6 49.3 1.0 C25 A:JH9201 3.7 44.8 1.0 C A:HIS149 3.8 53.5 1.0 C24 A:JH9201 3.9 45.5 1.0 CD1 A:LEU150 4.0 36.8 1.0 C16 A:JH9201 4.1 46.5 1.0 CA A:LEU150 4.3 37.5 1.0 N A:LEU150 4.5 47.4 1.0 CB A:LEU150 4.5 35.7 1.0 CG A:LEU95 4.6 33.8 1.0 CA A:HIS149 4.7 55.3 1.0 N A:HIS149 4.7 55.4 1.0 CG A:LEU150 4.8 37.4 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.