Chlorine in PDB 8r42: Structure of CHI3L1 in Complex with Inhibititor 2

The structure of Structure of CHI3L1 in Complex with Inhibititor 2, PDB code: 8r42 was solved by E.Nowak, A.Napiorkowska-Gromadzka, M.Nowotny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.90 / 2.32
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	109.48, 121.89, 136.69, 90, 90, 90
R / Rfree (%)	20.5 / 25

The binding sites of Chlorine atom in the Structure of CHI3L1 in Complex with Inhibititor 2 (pdb code 8r42). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of CHI3L1 in Complex with Inhibititor 2, PDB code: 8r42:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of CHI3L1 in Complex with Inhibititor 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of CHI3L1 in Complex with Inhibititor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:48.1 occ:0.50 CL01 A:XUC401 0.0 48.1 0.5 C02 A:XUC401 1.7 52.1 1.0 C07 A:XUC401 2.7 61.1 1.0 C03 A:XUC401 2.8 54.8 1.0 N A:ALA295 3.3 65.0 1.0 CG2 A:THR288 3.4 65.6 1.0 CB A:THR288 3.4 67.4 1.0 OG1 A:THR288 3.4 71.8 1.0 OG1 A:THR293 3.5 67.6 1.0 C A:LEU294 3.5 64.8 1.0 N A:LEU294 3.7 61.5 1.0 CA A:LEU294 3.8 62.6 1.0 CD2 A:LEU356 3.9 55.8 1.0 CA A:ALA295 3.9 64.6 1.0 CB A:THR293 4.0 64.3 1.0 O A:LEU294 4.0 67.1 1.0 C04 A:XUC401 4.1 53.4 1.0 C A:THR293 4.1 62.9 1.0 C06 A:XUC401 4.1 59.5 1.0 CB A:ALA295 4.2 59.5 1.0 OE1 A:GLU298 4.4 60.6 1.0 O A:THR293 4.5 70.2 1.0 C05 A:XUC401 4.6 60.2 1.0 CB A:PHE261 4.7 58.0 1.0 CA A:THR293 4.7 62.5 1.0 CD1 A:LEU356 4.9 55.9 1.0 CA A:THR288 4.9 62.0 1.0 CG A:LEU356 5.0 59.5 1.0

Chlorine binding site 2 out of 3 in the Structure of CHI3L1 in Complex with Inhibititor 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of CHI3L1 in Complex with Inhibititor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl412 b:63.6 occ:0.50 OH A:TYR239 3.4 64.7 1.0 NH2 A:ARG233 3.7 79.8 1.0 NH1 A:ARG246 4.0 57.8 1.0 CE A:LYS182 4.0 61.0 1.0 NE A:ARG233 4.1 79.4 1.0 CZ A:ARG233 4.4 81.3 1.0 NH2 A:ARG246 4.4 66.5 1.0 CZ A:TYR239 4.5 64.0 1.0 CZ A:ARG246 4.7 66.5 1.0 CE2 A:TYR239 4.7 51.0 1.0 NZ A:LYS182 4.9 59.7 1.0

Chlorine binding site 3 out of 3 in the Structure of CHI3L1 in Complex with Inhibititor 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of CHI3L1 in Complex with Inhibititor 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:52.1 occ:0.50 CL01 B:XUC401 0.0 52.1 0.5 C02 B:XUC401 1.7 65.1 1.0 C07 B:XUC401 2.7 71.8 1.0 C03 B:XUC401 2.8 68.6 1.0 CB B:THR288 3.3 75.4 1.0 CG2 B:THR288 3.4 73.0 1.0 OG1 B:THR293 3.4 74.7 1.0 OG1 B:THR288 3.4 71.7 1.0 C B:LEU294 3.5 68.5 1.0 N B:ALA295 3.6 67.3 1.0 CB B:THR293 3.7 68.6 1.0 N B:LEU294 3.8 64.0 1.0 O B:LEU294 3.9 68.8 1.0 CA B:LEU294 3.9 67.8 1.0 CD2 B:LEU356 4.0 66.4 1.0 C04 B:XUC401 4.1 73.4 1.0 C B:THR293 4.1 65.4 1.0 C06 B:XUC401 4.1 69.0 1.0 CA B:ALA295 4.2 68.3 1.0 OE1 B:GLU298 4.3 71.7 1.0 CB B:ALA295 4.4 64.9 1.0 O B:THR293 4.5 68.5 1.0 CA B:THR293 4.6 70.0 1.0 C05 B:XUC401 4.6 68.8 1.0 CB B:PHE261 4.6 63.6 1.0 CA B:THR288 4.8 74.3 1.0 CG2 B:THR293 4.9 68.3 1.0 CD1 B:LEU356 5.0 72.1 1.0

W.Czestkowski, L.Krzeminski, M.C.Piotrowicz, M.Mazur, E.Pluta, G.Andryianau, R.Koralewski, K.Matyszewski, S.Olejniczak, M.Kowalski, K.Lisiecka, R.Koziel, K.Piwowar, D.Papiernik, M.Nowotny, A.Napiorkowska-Gromadzka, E.Nowak, D.Niedzialek, G.Wieczorek, A.Siwinska, T.Rejczak, K.Jedrzejczak, K.Mulewski, J.Olczak, Z.Zaslona, A.Golebiowski, K.Drzewicka, A.Bartoszewicz. Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1. J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
PubMed: 38427954
DOI: 10.1021/ACS.JMEDCHEM.3C02255