Chlorine in PDB 6qig: Metalloproteinase

All present enzymatic activity of Metalloproteinase:
3.4.24.87;

The structure of Metalloproteinase, PDB code: 6qig was solved by H.J.Kim, J.Emsley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.20 / 2.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	87.532, 87.532, 407.342, 90.00, 90.00, 120.00
R / Rfree (%)	20.6 / 24.7

The structure of Metalloproteinase also contains other interesting chemical elements:

Calcium	(Ca)	3 atoms
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the Metalloproteinase (pdb code 6qig). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Metalloproteinase, PDB code: 6qig:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Metalloproteinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Metalloproteinase within 5.0Å range: probe atom residue distance (Å) B Occ L:Cl301 b:81.1 occ:1.00 CE2 L:TRP163 3.6 59.0 1.0 CZ2 L:TRP163 3.6 55.6 1.0 CD2 L:TRP163 3.8 55.0 1.0 CH2 L:TRP163 3.9 61.1 1.0 CE3 L:TRP163 4.0 56.0 1.0 NE1 L:TRP163 4.1 63.3 1.0 CZ3 L:TRP163 4.1 59.3 1.0 CG L:TRP163 4.4 52.0 1.0 CD1 L:TRP163 4.5 57.7 1.0

Chlorine binding site 2 out of 5 in the Metalloproteinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Metalloproteinase within 5.0Å range: probe atom residue distance (Å) B Occ L:Cl302 b:60.4 occ:1.00 OG L:SER122 3.2 27.9 1.0 CG L:GLU123 3.7 38.1 1.0 N L:GLU123 4.1 29.3 1.0 CA L:GLU123 4.1 32.7 1.0 CB L:SER122 4.3 27.6 1.0 C L:SER122 4.3 29.2 1.0 CD L:GLU123 4.4 40.2 1.0 OG1 L:THR126 4.4 36.7 1.0 CB L:GLU123 4.5 34.7 1.0 O L:SER122 4.6 29.1 1.0 CB L:THR126 4.8 35.2 1.0 OE1 L:GLU123 4.9 35.7 1.0 CA L:SER122 4.9 28.8 1.0

Chlorine binding site 3 out of 5 in the Metalloproteinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Metalloproteinase within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl302 b:79.6 occ:1.00 NZ H:LYS19 3.5 78.6 1.0 CD H:LYS19 3.6 66.4 1.0 O H:HOH409 3.9 32.8 1.0 CE H:LYS19 4.2 76.8 1.0 CE1 H:TYR80 4.3 48.2 1.0 CZ H:TYR80 4.8 51.9 1.0 CD1 H:TYR80 4.9 40.3 1.0 CG H:LYS19 4.9 58.5 1.0 OH H:TYR80 4.9 56.7 1.0

Chlorine binding site 4 out of 5 in the Metalloproteinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Metalloproteinase within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl303 b:86.9 occ:1.00 OD1 H:ASP62 2.7 68.2 1.0 OD2 L:ASP1 3.4 0.8 1.0 NZ H:LYS65 3.6 75.7 1.0 CG H:ASP62 3.6 67.0 1.0 OD2 H:ASP62 3.9 75.8 1.0 OD1 L:ASP1 3.9 76.0 1.0 CG L:ASP1 4.1 91.5 1.0 CB H:ASP62 5.0 57.5 1.0

Chlorine binding site 5 out of 5 in the Metalloproteinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Metalloproteinase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl720 b:65.2 occ:1.00 O A:THR214 2.6 55.7 1.0 C A:THR214 3.9 57.9 1.0 O A:ALA314 4.5 93.4 1.0 OD1 A:ASP217 4.5 79.9 1.0 O A:VAL313 4.6 90.0 1.0 CA A:ALA314 4.6 75.3 1.0 N A:GLY215 4.7 58.5 1.0 CA A:GLY215 4.7 59.6 1.0 CA A:THR214 4.8 58.1 1.0 CB A:THR214 5.0 60.1 1.0

A.Petri, H.J.Kim, Y.Xu, R.De Groot, C.Li, A.Vandenbulcke, K.Vanhoorelbeke, J.Emsley, J.T.B.Crawley. Crystal Structure and Substrate-Induced Activation of ADAMTS13. Nat Commun V. 10 3781 2019.
ISSN: ESSN 2041-1723
PubMed: 31439947
DOI: 10.1038/S41467-019-11474-5