Zinc in PDB 7ams: Crystal Structure of the Complex of the Kfn Mutant of Hujovi-1 Fab with Human TRBC2

The structure of Crystal Structure of the Complex of the Kfn Mutant of Hujovi-1 Fab with Human TRBC2, PDB code: 7ams was solved by M.Ferrari, A.Bulek, R.Bughda, R.Jha, M.Welin, A.Svensson, D.T.Logan, A.Sewell, S.Onuoha, M.Pule, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.64 / 2.42
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.84, 91.16, 123.32, 90, 94.09, 90
R / Rfree (%)	18 / 22.5

The structure of Crystal Structure of the Complex of the Kfn Mutant of Hujovi-1 Fab with Human TRBC2 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc atom in the Crystal Structure of the Complex of the Kfn Mutant of Hujovi-1 Fab with Human TRBC2 (pdb code 7ams). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Crystal Structure of the Complex of the Kfn Mutant of Hujovi-1 Fab with Human TRBC2, PDB code: 7ams:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the Crystal Structure of the Complex of the Kfn Mutant of Hujovi-1 Fab with Human TRBC2


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of the Complex of the Kfn Mutant of Hujovi-1 Fab with Human TRBC2 within 5.0Å range: probe atom residue distance (Å) B Occ H:Zn301 b:45.0 occ:1.00 OE1 H:GLU62 2.0 48.7 1.0 CD H:GLU62 2.7 46.5 1.0 OE2 H:GLU62 2.8 49.5 1.0 NH1 H:ARG65 3.9 36.4 1.0 CD H:ARG65 4.0 33.1 1.0 CG H:GLU62 4.2 41.8 1.0 O H:HOH528 4.4 36.2 1.0 CB H:ARG65 4.8 33.8 1.0 CZ H:ARG65 4.9 36.2 1.0 NE H:ARG65 4.9 34.7 1.0 CB H:GLU62 4.9 39.7 1.0 CG H:ARG65 5.0 33.1 1.0

Zinc binding site 2 out of 3 in the Crystal Structure of the Complex of the Kfn Mutant of Hujovi-1 Fab with Human TRBC2


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of the Complex of the Kfn Mutant of Hujovi-1 Fab with Human TRBC2 within 5.0Å range: probe atom residue distance (Å) B Occ L:Zn502 b:41.3 occ:1.00 OD1 L:ASP190 2.1 42.7 1.0 NE2 L:HIS194 2.1 38.7 1.0 CG L:ASP190 3.0 42.2 1.0 CE1 L:HIS194 3.0 39.6 1.0 ZN L:ZN503 3.1 45.4 1.0 CD2 L:HIS194 3.2 38.5 1.0 OD2 L:ASP190 3.2 43.7 1.0 ND1 L:HIS194 4.2 39.7 1.0 CG L:HIS194 4.3 38.6 1.0 O L:ASP190 4.3 41.1 1.0 CB L:ASP190 4.4 40.3 1.0 CA L:ASP190 4.7 40.4 1.0 CD L:LYS193 4.8 47.3 1.0 C L:ASP190 4.8 40.4 1.0 O L:HOH609 4.9 37.0 1.0 CB L:LYS193 4.9 38.1 1.0

Zinc binding site 3 out of 3 in the Crystal Structure of the Complex of the Kfn Mutant of Hujovi-1 Fab with Human TRBC2


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of the Complex of the Kfn Mutant of Hujovi-1 Fab with Human TRBC2 within 5.0Å range: probe atom residue distance (Å) B Occ L:Zn503 b:45.4 occ:1.00 ZN L:ZN502 3.1 41.3 1.0 OD2 L:ASP190 3.7 43.7 1.0 OE1 L:GLN160 3.7 47.6 1.0 O L:HOH609 3.9 37.0 1.0 NE2 L:HIS194 4.0 38.7 1.0 NE2 L:GLN160 4.2 46.5 1.0 OD1 L:ASP190 4.3 42.7 1.0 CD L:GLN160 4.4 47.0 1.0 CG L:ASP190 4.4 42.2 1.0 CE1 L:HIS194 4.5 39.6 1.0 O L:HOH744 4.6 56.8 1.0 CD2 L:HIS194 4.8 38.5 1.0 CD2 L:LEU186 4.8 43.8 1.0 O L:HOH679 4.9 49.4 1.0

M.Ferrari, V.Baldan, P.Wawrzyniecka, A.Bulek, A.Kinna, B.Ma, R.Bugda, Z.Akbar, S.Srivastava, P.Ghongane, I.Gannon, M.Robson, J.Sillibourne, R.Jha, W.Lim, J.Hopkins, M.Welin, S.Surade, M.Dyson, J.Mccafferty, S.Cordoba, S.Thomas, D.Logan, A.Sewell, P.Maciocia, S.Onuoha, M.Pule. Structure-Guided Engineering of Immunotherapies Targeting TRBC1 and TRBC2 in T Cell Malignancies Res Sq 2022.
ISSN: ESSN 2693-5015
DOI: 10.21203/RS.3.RS-1475171/V1