Zinc 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:

Fluorine

(F)

3 atoms

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where determined in the Co-Crystal Structure of Cbl-B in Complex with N-Aryl Isoindolin-1-One Inhibitor, PDB code: 8gcy:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 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 Zinc with other atoms in the Zn 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:Zn501 b:37.3 occ:1.00 SG A:CYS373 2.3 29.7 1.0 SG A:CYS396 2.3 38.7 1.0 SG A:CYS393 2.3 40.5 1.0 SG A:CYS376 2.4 38.8 1.0 CB A:CYS373 3.0 29.9 1.0 CB A:CYS396 3.3 37.9 1.0 CB A:CYS376 3.4 36.1 1.0 CB A:CYS393 3.5 32.8 1.0 N A:CYS376 3.7 38.3 1.0 N A:CYS393 4.1 31.0 1.0 CB A:ILE375 4.1 39.5 1.0 CA A:CYS376 4.2 37.8 1.0 N A:CYS396 4.3 38.5 1.0 CA A:CYS393 4.3 32.4 1.0 ND2 A:ASN379 4.3 42.1 1.0 CA A:CYS396 4.4 39.3 1.0 CA A:CYS373 4.4 29.0 1.0 O A:CYS393 4.6 33.0 1.0 C A:ILE375 4.7 38.6 1.0 CA A:ILE375 4.7 39.3 1.0 N A:ILE375 4.8 33.6 1.0 CB A:ASN379 4.8 38.6 1.0 C A:CYS373 4.8 26.6 1.0 CG1 A:ILE375 4.8 46.1 1.0 C A:CYS393 4.8 32.7 1.0 O A:CYS373 4.8 29.9 1.0 O A:ASN379 5.0 35.6 1.0 CG2 A:ILE375 5.0 42.5 1.0

Zinc binding site 2 out of 2 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 Zinc with other atoms in the Zn 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:Zn502 b:37.8 occ:1.00 ND1 A:HIS390 2.1 35.4 1.0 SG A:CYS408 2.3 36.6 1.0 SG A:CYS388 2.3 34.5 1.0 SG A:CYS411 2.3 44.7 1.0 CB A:CYS408 3.0 39.2 1.0 CE1 A:HIS390 3.1 38.5 1.0 CG A:HIS390 3.1 31.5 1.0 CB A:CYS388 3.1 35.7 1.0 CB A:HIS390 3.4 31.0 1.0 CB A:CYS411 3.5 45.0 1.0 N A:CYS411 3.9 46.8 1.0 NE2 A:HIS390 4.2 36.4 1.0 CD2 A:HIS390 4.2 33.4 1.0 CA A:CYS411 4.3 48.1 1.0 N A:HIS390 4.4 29.6 1.0 CB A:PHE410 4.5 45.6 1.0 CA A:CYS408 4.5 39.4 1.0 CA A:CYS388 4.5 35.1 1.0 CA A:HIS390 4.5 29.8 1.0 O A:HOH653 4.8 36.9 1.0 C A:CYS388 4.8 33.6 1.0 C A:PHE410 4.8 49.2 1.0 CG2 A:ILE385 4.8 37.7 1.0 C A:CYS411 4.9 49.8 1.0 N A:PHE410 5.0 43.0 1.0 C A:CYS408 5.0 39.6 1.0 CA A:PHE410 5.0 44.0 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.