Fluorine in PDB 7zlm: Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound MN551

The structure of Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound MN551, PDB code: 7zlm 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)	78.37 / 1.79
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.785, 172.879, 185.809, 90, 90, 90
R / Rfree (%)	18.9 / 21.7

The binding sites of Fluorine atom in the Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound MN551 (pdb code 7zlm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound MN551, PDB code: 7zlm:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound MN551


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 MN551 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:34.1 occ:1.00 FAH A:JIH201 0.0 34.1 1.0 CAG A:JIH201 1.4 27.1 1.0 CAF A:JIH201 2.4 29.3 1.0 CAI A:JIH201 2.4 24.6 1.0 CB A:LYS59 3.6 27.4 1.0 CD A:LYS59 3.6 36.3 1.0 CAE A:JIH201 3.6 27.6 1.0 CAJ A:JIH201 3.7 24.9 1.0 CG2 A:VAL55 3.7 26.6 1.0 O A:VAL55 3.8 24.2 1.0 CG A:LYS59 3.8 29.6 1.0 O A:HOH376 3.9 26.4 1.0 CAD A:JIH201 4.1 25.0 1.0 C A:VAL55 4.2 23.1 1.0 CA A:ASN56 4.5 27.0 1.0 CG1 A:VAL55 4.5 26.8 1.0 N A:ASN56 4.6 25.3 1.0 CB A:VAL55 4.6 24.3 1.0 CE A:LYS59 4.7 45.3 1.0 ND2 A:ASN94 4.8 22.0 1.0 CA A:LYS59 4.9 25.6 1.0 NZ A:LYS59 4.9 56.4 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound MN551


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 MN551 within 5.0Å range: probe atom residue distance (Å) B Occ D:F201 b:31.9 occ:1.00 FAH D:JIH201 0.0 31.9 1.0 CAG D:JIH201 1.3 27.0 1.0 CAF D:JIH201 2.3 25.6 1.0 CAI D:JIH201 2.4 25.7 1.0 OD1 D:ASN56 3.3 43.6 1.0 CD D:LYS59 3.5 37.7 1.0 CB D:LYS59 3.5 29.0 1.0 O D:VAL55 3.6 29.8 1.0 CG2 D:VAL55 3.6 26.5 1.0 CAE D:JIH201 3.6 26.5 1.0 CAJ D:JIH201 3.6 26.3 1.0 O D:HOH342 3.9 26.6 1.0 CG D:LYS59 3.9 31.5 1.0 C D:VAL55 4.0 30.3 1.0 CAD D:JIH201 4.1 25.7 1.0 CA D:ASN56 4.1 31.9 1.0 N D:ASN56 4.2 29.9 1.0 CG D:ASN56 4.3 47.9 1.0 CG1 D:VAL55 4.4 32.7 1.0 NZ D:LYS59 4.4 42.6 1.0 CB D:VAL55 4.4 29.4 1.0 CE D:LYS59 4.5 45.0 1.0 ND2 D:ASN94 4.8 25.2 1.0 CB D:ASN56 4.8 38.0 1.0 CA D:VAL55 4.8 31.8 1.0 CA D:LYS59 4.9 30.8 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound MN551


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound MN551 within 5.0Å range: probe atom residue distance (Å) B Occ G:F201 b:34.3 occ:1.00 FAH G:JIH201 0.0 34.3 1.0 CAG G:JIH201 1.3 26.4 1.0 CAI G:JIH201 2.3 27.5 1.0 CAF G:JIH201 2.4 23.9 1.0 CB G:LYS59 3.6 23.9 1.0 CAJ G:JIH201 3.6 25.0 1.0 CAE G:JIH201 3.6 22.9 1.0 CG2 G:VAL55 3.7 28.3 1.0 O G:VAL55 3.8 25.1 1.0 O G:HOH357 3.8 27.1 1.0 CD G:LYS59 3.8 35.8 1.0 CG G:LYS59 3.9 30.9 1.0 CAD G:JIH201 4.1 24.0 1.0 C G:VAL55 4.2 25.1 1.0 CA G:ASN56 4.4 28.2 1.0 N G:ASN56 4.5 24.8 1.0 CB G:VAL55 4.6 26.7 1.0 CG1 G:VAL55 4.7 28.5 1.0 ND2 G:ASN94 4.7 22.6 1.0 CA G:LYS59 4.9 23.9 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound MN551


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound MN551 within 5.0Å range: probe atom residue distance (Å) B Occ J:F201 b:33.1 occ:1.00 FAH J:JIH201 0.0 33.1 1.0 CAG J:JIH201 1.4 31.3 1.0 CAI J:JIH201 2.4 26.9 1.0 CAF J:JIH201 2.4 26.9 1.0 CD J:LYS59 3.5 39.5 1.0 CB J:LYS59 3.5 29.3 1.0 O J:VAL55 3.6 27.5 1.0 CAJ J:JIH201 3.7 29.8 1.0 CAE J:JIH201 3.7 29.3 1.0 CG2 J:VAL55 3.7 25.5 1.0 O J:HOH364 3.8 25.4 1.0 CG J:LYS59 4.0 30.7 1.0 C J:VAL55 4.1 27.5 1.0 CAD J:JIH201 4.1 30.1 1.0 ND2 J:ASN56 4.3 53.2 1.0 CA J:ASN56 4.3 30.3 1.0 O J:HOH386 4.4 41.8 1.0 N J:ASN56 4.4 28.0 1.0 CG J:ASN56 4.5 50.0 1.0 CE J:LYS59 4.5 51.5 1.0 CB J:VAL55 4.6 25.3 1.0 CG1 J:VAL55 4.6 25.6 1.0 ND2 J:ASN94 4.7 23.9 1.0 NZ J:LYS59 4.7 53.4 1.0 OD1 J:ASN56 4.8 55.3 1.0 CA J:LYS59 4.8 27.6 1.0 CA J:VAL55 4.9 25.7 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.