Chlorine in PDB 2rjq: Crystal Structure of ADAMTS5 with Inhibitor Bound

The structure of Crystal Structure of ADAMTS5 with Inhibitor Bound, PDB code: 2rjq was solved by L.Mosyak, M.Stahl, W.Somers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.60
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	95.471, 95.471, 93.487, 90.00, 90.00, 120.00
R / Rfree (%)	23 / 26

The structure of Crystal Structure of ADAMTS5 with Inhibitor Bound also contains other interesting chemical elements:

Calcium	(Ca)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of ADAMTS5 with Inhibitor Bound (pdb code 2rjq). 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 ADAMTS5 with Inhibitor Bound, PDB code: 2rjq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of ADAMTS5 with Inhibitor Bound


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 ADAMTS5 with Inhibitor Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3 b:57.1 occ:1.00 ZN A:ZN2 2.1 55.7 1.0 ND1 A:HIS374 3.4 53.5 1.0 C21 A:BAT559 3.5 48.2 1.0 CE1 A:HIS374 3.7 53.7 1.0 CL A:CL4 3.8 53.7 1.0 S2 A:BAT559 3.8 63.7 1.0 C20 A:BAT559 3.9 48.4 1.0 O A:HOH636 4.0 80.8 1.0 O A:HOH610 4.1 67.6 1.0 CG A:HIS374 4.7 55.1 1.0 C22 A:BAT559 4.7 48.1 1.0 NE2 A:HIS374 5.0 53.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of ADAMTS5 with Inhibitor Bound


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 ADAMTS5 with Inhibitor Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl4 b:53.7 occ:1.00 ZN A:ZN2 2.3 55.7 1.0 N A:HIS374 3.3 56.8 1.0 N A:SER375 3.3 57.2 1.0 ND1 A:HIS374 3.4 53.5 1.0 CB A:HIS374 3.5 56.3 1.0 CA A:GLY372 3.5 57.1 1.0 CA A:HIS374 3.7 56.6 1.0 CL A:CL3 3.8 57.1 1.0 N A:HIS373 3.8 57.2 1.0 C A:GLY372 3.8 57.2 1.0 O A:SER375 3.8 57.9 1.0 CG A:HIS374 3.9 55.1 1.0 C A:HIS374 4.0 56.9 1.0 O A:HOH610 4.1 67.6 1.0 N A:GLY372 4.1 57.1 1.0 OG A:SER375 4.2 57.5 1.0 C20 A:BAT559 4.2 48.4 1.0 CA A:SER375 4.3 57.6 1.0 CG2 A:THR378 4.3 60.8 1.0 C A:HIS373 4.4 57.0 1.0 C A:SER375 4.4 57.8 1.0 O A:GLY372 4.5 57.2 1.0 CE1 A:HIS374 4.6 53.7 1.0 CA A:HIS373 4.7 57.2 1.0 S2 A:BAT559 4.7 63.7 1.0 CB A:SER375 4.7 57.6 1.0 C7 A:BAT559 4.9 62.2 1.0

L.Mosyak, K.Georgiadis, T.Shane, K.Svenson, T.Hebert, T.Mcdonagh, S.Mackie, S.Olland, L.Lin, X.Zhong, R.Kriz, E.L.Reifenberg, L.A.Collins-Racie, C.Corcoran, B.Freeman, R.Zollner, T.Marvell, M.Vera, P.E.Sum, E.R.Lavallie, M.Stahl, W.Somers. Crystal Structures of the Two Major Aggrecan Degrading Enzymes, ADAMTS4 and ADAMTS5. Protein Sci. V. 17 16 2008.
ISSN: ISSN 0961-8368
PubMed: 18042673
DOI: 10.1110/PS.073287008