Fluorine in PDB 8gcy: Co-Crystal Structure of Cbl-B in Complex with N-Aryl Isoindolin-1-One Inhibitor

All present enzymatic activity of Co-Crystal Structure of Cbl-B in Complex with N-Aryl Isoindolin-1-One Inhibitor:
2.3.2.27;

The structure of Co-Crystal Structure of Cbl-B in Complex with N-Aryl Isoindolin-1-One Inhibitor, PDB code: 8gcy was solved by S.Kimani, H.Zeng, A.Dong, Y.Li, V.Santhakumar, C.H.Arrowsmith, A.M.Edwards, L.Halabelian, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.68 / 1.81
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.937, 76.093, 105.464, 90, 90, 90
R / Rfree (%)	19.5 / 23

The structure of Co-Crystal Structure of Cbl-B in Complex with N-Aryl Isoindolin-1-One Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Co-Crystal Structure of Cbl-B in Complex with N-Aryl Isoindolin-1-One Inhibitor (pdb code 8gcy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Co-Crystal Structure of Cbl-B in Complex with N-Aryl Isoindolin-1-One Inhibitor, PDB code: 8gcy:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Co-Crystal Structure of Cbl-B in Complex with N-Aryl Isoindolin-1-One Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Crystal Structure of Cbl-B in Complex with N-Aryl Isoindolin-1-One Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:29.3 occ:1.00 F25 A:Z3N503 0.0 29.3 1.0 C24 A:Z3N503 1.3 29.2 1.0 F27 A:Z3N503 2.0 31.7 1.0 F26 A:Z3N503 2.1 30.8 1.0 C23 A:Z3N503 2.3 26.9 1.0 C22 A:Z3N503 2.9 23.8 1.0 C21 A:Z3N503 3.1 23.2 1.0 NH2 A:ARG141 3.2 65.7 1.0 CE A:LYS145 3.4 27.4 1.0 C28 A:Z3N503 3.4 28.1 1.0 NE A:ARG141 3.6 57.0 1.0 CG A:LYS145 3.7 24.5 1.0 CZ A:ARG141 3.8 64.5 1.0 O A:ARG141 4.1 27.5 1.0 O A:MET366 4.1 27.0 1.0 CD A:LYS145 4.2 24.8 1.0 C39 A:Z3N503 4.2 22.7 1.0 CB A:ARG141 4.3 36.2 1.0 O A:HOH704 4.3 45.1 1.0 NZ A:LYS145 4.5 30.1 1.0 N3 A:Z3N503 4.5 20.8 1.0 C29 A:Z3N503 4.6 28.5 1.0 SD A:MET366 4.7 44.3 1.0 CG A:ARG141 4.7 45.6 1.0 CD A:ARG141 4.7 49.0 1.0 C A:ARG141 4.8 27.8 1.0 CA A:ARG141 4.8 29.9 1.0 C38 A:Z3N503 5.0 27.3 1.0

Fluorine binding site 2 out of 3 in the Co-Crystal Structure of Cbl-B in Complex with N-Aryl Isoindolin-1-One Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Co-Crystal Structure of Cbl-B in Complex with N-Aryl Isoindolin-1-One Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:30.8 occ:1.00 F26 A:Z3N503 0.0 30.8 1.0 C24 A:Z3N503 1.3 29.2 1.0 F25 A:Z3N503 2.1 29.3 1.0 F27 A:Z3N503 2.1 31.7 1.0 C23 A:Z3N503 2.3 26.9 1.0 C28 A:Z3N503 2.7 28.1 1.0 C22 A:Z3N503 3.6 23.8 1.0 O A:HOH664 3.6 43.7 1.0 NE A:ARG141 3.7 57.0 1.0 O A:ARG141 3.7 27.5 1.0 CG2 A:THR144 3.7 28.2 1.0 CB A:THR144 3.7 27.7 1.0 CB A:ARG141 3.8 36.2 1.0 CG A:ARG141 3.9 45.6 1.0 CA A:ARG141 3.9 29.9 1.0 NH2 A:ARG141 4.0 65.7 1.0 CZ A:ARG141 4.1 64.5 1.0 C29 A:Z3N503 4.1 28.5 1.0 C A:ARG141 4.3 27.8 1.0 CD A:ARG141 4.4 49.0 1.0 C21 A:Z3N503 4.4 23.2 1.0 OG1 A:THR144 4.5 30.5 1.0 C39 A:Z3N503 4.7 22.7 1.0 CG A:LYS145 4.8 24.5 1.0 C37 A:Z3N503 4.9 32.9 1.0 C38 A:Z3N503 4.9 27.3 1.0 CA A:THR144 4.9 24.8 1.0 N A:LYS145 5.0 22.1 1.0 C30 A:Z3N503 5.0 29.4 1.0

Fluorine binding site 3 out of 3 in the Co-Crystal Structure of Cbl-B in Complex with N-Aryl Isoindolin-1-One Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Co-Crystal Structure of Cbl-B in Complex with N-Aryl Isoindolin-1-One Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:31.7 occ:1.00 F27 A:Z3N503 0.0 31.7 1.0 C24 A:Z3N503 1.3 29.2 1.0 F25 A:Z3N503 2.0 29.3 1.0 F26 A:Z3N503 2.1 30.8 1.0 C23 A:Z3N503 2.3 26.9 1.0 C22 A:Z3N503 3.0 23.8 1.0 CG A:LYS145 3.2 24.5 1.0 O A:ARG141 3.2 27.5 1.0 C21 A:Z3N503 3.2 23.2 1.0 N A:LYS145 3.3 22.1 1.0 CG2 A:THR144 3.4 28.2 1.0 C28 A:Z3N503 3.4 28.1 1.0 CB A:THR144 3.4 27.7 1.0 C A:THR144 3.6 23.2 1.0 CA A:LYS145 3.8 23.5 1.0 CB A:LYS145 4.0 22.4 1.0 CA A:THR144 4.1 24.8 1.0 CE A:LYS145 4.2 27.4 1.0 C A:ARG141 4.2 27.8 1.0 C39 A:Z3N503 4.3 22.7 1.0 CD1 A:LEU148 4.3 23.1 1.0 CD A:LYS145 4.3 24.8 1.0 O A:THR144 4.3 22.8 1.0 N3 A:Z3N503 4.6 20.8 1.0 C29 A:Z3N503 4.6 28.5 1.0 CA A:ARG141 4.6 29.9 1.0 OG1 A:THR144 4.6 30.5 1.0 CB A:ARG141 4.8 36.2 1.0 N A:THR144 4.8 24.1 1.0 C38 A:Z3N503 4.9 27.3 1.0 O A:HOH664 5.0 43.7 1.0

S.Kimani, H.Zeng, A.Dong, Y.Li, V.Santhakumar, C.H.Arrowsmith, A.M.Edwards, L.Halabelian, Structural Genomics Consortium (Sgc). Co-Crystal Structure of Cbl-B in Complex with N-Aryl Isoindolin-1-One Inhibitor To Be Published.