Chlorine in PDB 7amr: Crystal Structure of the Complex of the Kfn Mutant of Jovi-1 Fab with Human TRBC1

The structure of Crystal Structure of the Complex of the Kfn Mutant of Jovi-1 Fab with Human TRBC1, PDB code: 7amr was solved by M.Ferrari, A.Bulek, R.Bughda, R.Jha, M.Welin, 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)	43.59 / 1.95
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	115.694, 91.011, 123.311, 90, 93.89, 90
R / Rfree (%)	17.9 / 22.5

The structure of Crystal Structure of the Complex of the Kfn Mutant of Jovi-1 Fab with Human TRBC1 also contains other interesting chemical elements:

Zinc

(Zn)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Complex of the Kfn Mutant of Jovi-1 Fab with Human TRBC1 (pdb code 7amr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Complex of the Kfn Mutant of Jovi-1 Fab with Human TRBC1, PDB code: 7amr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Complex of the Kfn Mutant of Jovi-1 Fab with Human TRBC1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Complex of the Kfn Mutant of Jovi-1 Fab with Human TRBC1 within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl302 b:63.4 occ:1.00 O H:HOH486 2.4 35.8 1.0 O H:GLY44 2.8 22.5 1.0 N H:ALA40 3.1 21.4 1.0 CA H:GLN39 3.6 18.5 1.0 C H:GLY44 3.7 22.5 1.0 CB H:GLN43 3.8 27.5 1.0 C H:GLN39 3.8 20.3 1.0 CB H:ALA40 3.9 23.0 1.0 O H:ARG38 4.0 18.2 1.0 CA H:ALA40 4.1 23.2 1.0 N H:GLY44 4.1 23.1 1.0 N H:GLN39 4.3 17.6 1.0 C H:ARG38 4.4 18.0 1.0 CB H:GLU46 4.5 21.9 1.0 C H:GLN43 4.5 23.9 1.0 CA H:GLY44 4.5 23.0 1.0 N H:LEU45 4.5 22.0 1.0 N H:GLU46 4.6 19.6 1.0 OE2 H:GLU46 4.7 43.1 1.0 C H:LEU45 4.7 21.3 1.0 CA H:LEU45 4.7 21.5 1.0 CB H:GLN39 4.7 18.1 1.0 O H:ALA40 4.8 25.4 1.0 CG H:ARG38 4.8 19.4 1.0 CA H:GLN43 4.8 25.1 1.0 CG H:GLN39 4.9 17.9 1.0 CG H:GLN43 4.9 34.8 1.0 C H:ALA40 5.0 25.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Complex of the Kfn Mutant of Jovi-1 Fab with Human TRBC1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Complex of the Kfn Mutant of Jovi-1 Fab with Human TRBC1 within 5.0Å range: probe atom residue distance (Å) B Occ L:Cl504 b:69.6 occ:1.00 CB L:ARG216 2.8 35.6 1.0 O L:HOH675 2.9 30.1 1.0 CG L:ARG216 3.8 38.9 1.0 OH L:TYR191 3.9 24.5 1.0 CA L:ARG216 3.9 34.0 1.0 CD L:ARG216 4.0 42.6 1.0 O L:ASN215 4.1 30.7 1.0 CE1 L:PHE214 4.1 29.9 1.0 CD1 L:PHE214 4.1 29.6 1.0 CB L:PRO124 4.2 26.1 1.0 C L:ARG216 4.2 35.5 1.0 CG L:PRO124 4.5 26.6 1.0 N L:ARG216 4.5 32.3 1.0 C L:ASN215 4.6 31.1 1.0 O L:ARG216 4.6 37.4 1.0 N L:GLY217 4.7 34.6 1.0 NH2 L:ARG216 4.8 49.0 1.0 O L:HOH767 4.9 40.9 1.0 NE L:ARG216 4.9 46.6 1.0 NZ H:LYS225 5.0 71.0 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