Fluorine in PDB 7zlp: Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 9

The structure of Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 9, PDB code: 7zlp 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)	42.60 / 1.94
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.153, 52.282, 77.453, 90, 108.45, 90
R / Rfree (%)	19.8 / 24

The binding sites of Fluorine atom in the Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 9 (pdb code 7zlp). 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 9, PDB code: 7zlp:
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 9


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 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:44.8 occ:1.00 F08 A:JHR201 0.0 44.8 1.0 C07 A:JHR201 1.4 37.2 1.0 C09 A:JHR201 2.4 33.8 1.0 C06 A:JHR201 2.4 39.9 1.0 O A:VAL55 3.3 32.7 1.0 CB A:LYS59 3.3 37.2 1.0 CD A:LYS59 3.3 41.9 1.0 OD1 A:ASN56 3.5 49.5 1.0 O A:HOH332 3.6 35.0 1.0 CG2 A:VAL55 3.6 37.0 1.0 C10 A:JHR201 3.6 35.3 1.0 C05 A:JHR201 3.6 35.5 1.0 CG A:LYS59 3.8 39.4 1.0 C A:VAL55 3.8 36.0 1.0 CE A:LYS59 3.8 46.1 1.0 CA A:ASN56 4.0 37.5 1.0 C04 A:JHR201 4.1 36.3 1.0 N A:ASN56 4.1 34.3 1.0 NZ A:LYS59 4.3 51.5 1.0 CG A:ASN56 4.4 47.6 1.0 CB A:VAL55 4.5 33.0 1.0 CG1 A:VAL55 4.5 38.6 1.0 CA A:LYS59 4.6 33.1 1.0 CA A:VAL55 4.7 33.3 1.0 ND2 A:ASN94 4.8 30.3 1.0 N A:LYS59 4.8 30.4 1.0 CB A:ASN56 4.9 38.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 9


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 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:36.2 occ:1.00 F20 A:JHR201 0.0 36.2 1.0 C19 A:JHR201 1.4 36.6 1.0 C21 A:JHR201 2.4 37.7 1.0 C18 A:JHR201 2.4 34.9 1.0 O A:HIS149 2.9 38.4 1.0 CD2 A:LEU95 3.3 27.3 1.0 C22 A:JHR201 3.6 38.0 1.0 C17 A:JHR201 3.7 31.2 1.0 CD1 A:LEU150 4.0 29.9 1.0 C A:HIS149 4.1 38.3 1.0 C16 A:JHR201 4.1 34.8 1.0 O A:HOH386 4.4 37.7 1.0 CG A:LEU95 4.4 27.1 1.0 CA A:LEU150 4.6 30.0 1.0 CB A:LEU95 4.6 25.6 1.0 CB A:LEU150 4.7 28.3 1.0 CD1 A:LEU95 4.7 30.2 1.0 N A:LEU150 4.8 37.3 1.0 CG A:LEU150 5.0 29.7 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.