Chlorine in PDB 7npl: Alpha-1 Antitrypsin (C232S) Complexed with Cmpd 11

The structure of Alpha-1 Antitrypsin (C232S) Complexed with Cmpd 11, PDB code: 7npl was solved by C.Chung, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.02 / 1.82
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.12, 39.2, 90.45, 90, 105.38, 90
R / Rfree (%)	19.2 / 21.8

The binding sites of Chlorine atom in the Alpha-1 Antitrypsin (C232S) Complexed with Cmpd 11 (pdb code 7npl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Alpha-1 Antitrypsin (C232S) Complexed with Cmpd 11, PDB code: 7npl:

Chlorine binding site 1 out of 1 in the Alpha-1 Antitrypsin (C232S) Complexed with Cmpd 11


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Alpha-1 Antitrypsin (C232S) Complexed with Cmpd 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:41.7 occ:1.00 CL A:UKZ401 0.0 41.7 1.0 C19 A:UKZ401 1.7 39.2 1.0 C20 A:UKZ401 2.7 37.5 1.0 C18 A:UKZ401 2.7 38.4 1.0 C21 A:UKZ401 3.0 36.8 1.0 CE A:MET374 3.6 57.2 1.0 CD1 A:PHE372 4.0 34.7 1.0 C15 A:UKZ401 4.0 37.2 1.0 C17 A:UKZ401 4.0 38.3 1.0 CB A:ALA250 4.3 32.9 1.0 CB A:MET374 4.3 40.0 1.0 CE1 A:PHE252 4.3 33.1 1.0 CE1 A:PHE372 4.4 35.6 1.0 C16 A:UKZ401 4.5 37.8 1.0 CZ A:PHE252 4.6 34.0 1.0 CG A:PHE372 4.6 33.7 1.0 SD A:MET374 4.6 63.0 1.0 CG A:MET374 4.7 47.0 1.0 CG A:LEU338 4.9 45.9 1.0 CB A:PHE372 4.9 31.9 1.0

J.Liddle, A.C.Pearce, C.Arico-Muendel, S.Belyanskaya, A.Brewster, M.Brown, C.W.Chung, A.Denis, N.Dodic, A.Dossang, P.Eddershaw, D.Klimaszewska, I.Haq, D.S.Holmes, A.Jagger, T.Jakhria, E.Jigorel, K.Lind, J.Messer, M.Neu, A.Olszewski, R.Ronzoni, J.Rowedder, M.Rudiger, S.Skinner, K.J.Smith, L.Trottet, I.Uings, Z.Zhu, J.A.Irving, D.A.Lomas. The Development of Highly Potent and Selective Small Molecule Correctors of Z Alpha 1 -Antitrypsin Misfolding. Bioorg.Med.Chem.Lett. 27973 2021.
ISSN: ESSN 1464-3405
PubMed: 33753261
DOI: 10.1016/J.BMCL.2021.127973