Chlorine in PDB 7aq1: Crystal Structure of Human Mature Meprin Beta in Complex with the Specific Inhibitor Mwt-S-270

All present enzymatic activity of Crystal Structure of Human Mature Meprin Beta in Complex with the Specific Inhibitor Mwt-S-270:
3.4.24.63;

The structure of Crystal Structure of Human Mature Meprin Beta in Complex with the Specific Inhibitor Mwt-S-270, PDB code: 7aq1 was solved by M.Linnert, C.Parthier, C.Fritz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.97 / 2.41
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	162.25, 72.44, 135.47, 90, 118.43, 90
R / Rfree (%)	19.9 / 23.6

The structure of Crystal Structure of Human Mature Meprin Beta in Complex with the Specific Inhibitor Mwt-S-270 also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Calcium	(Ca)	4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Mature Meprin Beta in Complex with the Specific Inhibitor Mwt-S-270 (pdb code 7aq1). 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 Human Mature Meprin Beta in Complex with the Specific Inhibitor Mwt-S-270, PDB code: 7aq1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Mature Meprin Beta in Complex with the Specific Inhibitor Mwt-S-270


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 Human Mature Meprin Beta in Complex with the Specific Inhibitor Mwt-S-270 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl608 b:28.4 occ:0.76 HE22 A:GLN342 2.3 48.5 1.0 HH11 A:ARG511 2.5 44.3 1.0 O A:HOH789 3.1 35.7 1.0 NE2 A:GLN342 3.1 41.8 1.0 HG13 A:ILE508 3.2 36.7 1.0 NH1 A:ARG511 3.2 37.7 1.0 O A:HOH709 3.2 41.5 1.0 HH12 A:ARG511 3.3 44.3 1.0 HD11 A:ILE508 3.5 47.2 1.0 HD11 A:LEU502 3.5 43.4 1.0 HE21 A:GLN342 3.6 48.5 1.0 HD2 A:ARG511 3.6 33.0 1.0 HD13 A:LEU502 3.6 43.4 1.0 HD12 A:ILE508 3.7 47.2 1.0 CD1 A:ILE508 3.9 41.9 1.0 CG1 A:ILE508 4.0 33.1 1.0 CD1 A:LEU502 4.0 35.1 1.0 HD3 A:ARG511 4.0 33.0 1.0 CD A:GLN342 4.1 38.5 1.0 OE1 A:GLN342 4.1 36.4 1.0 CD A:ARG511 4.2 28.4 1.0 HD12 A:LEU502 4.3 43.4 1.0 HD11 A:LEU582 4.4 50.9 1.0 CZ A:ARG511 4.4 35.9 1.0 HG12 A:ILE508 4.5 36.7 1.0 O A:HOH901 4.5 36.6 1.0 HG A:SER513 4.6 38.0 1.0 HD13 A:LEU582 4.7 50.9 1.0 HD12 A:LEU582 4.8 50.9 1.0 NE A:ARG511 4.8 33.7 1.0 HD13 A:ILE508 4.8 47.2 1.0 CD1 A:LEU582 4.8 45.4 1.0 HB A:ILE508 4.8 43.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Mature Meprin Beta in Complex with the Specific Inhibitor Mwt-S-270


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 Human Mature Meprin Beta in Complex with the Specific Inhibitor Mwt-S-270 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl607 b:48.0 occ:0.96 HH11 B:ARG511 2.4 41.3 1.0 HE22 B:GLN342 2.4 48.5 1.0 NH1 B:ARG511 3.1 36.7 1.0 O B:HOH740 3.1 40.5 1.0 HH12 B:ARG511 3.2 41.3 1.0 NE2 B:GLN342 3.3 44.0 1.0 HG13 B:ILE508 3.3 50.6 1.0 HD13 B:LEU502 3.5 42.1 1.0 HD2 B:ARG511 3.6 44.3 1.0 HD11 B:LEU502 3.6 42.1 1.0 HD11 B:ILE508 3.7 53.9 1.0 HE21 B:GLN342 3.8 48.5 1.0 HD3 B:ARG511 3.9 44.3 1.0 HD12 B:ILE508 3.9 53.9 1.0 CD1 B:LEU502 3.9 35.2 1.0 OE1 B:GLN342 3.9 45.6 1.0 CD B:GLN342 4.0 43.2 1.0 CD1 B:ILE508 4.1 47.6 1.0 CD B:ARG511 4.1 38.7 1.0 CG1 B:ILE508 4.1 44.6 1.0 HD12 B:LEU502 4.2 42.1 1.0 HD11 B:LEU582 4.2 66.2 1.0 CZ B:ARG511 4.3 42.5 1.0 HD13 B:LEU582 4.6 66.2 1.0 HE2 B:HIS389 4.6 53.7 1.0 HD12 B:LEU582 4.6 66.2 1.0 HG B:SER513 4.6 46.0 1.0 NE B:ARG511 4.7 39.9 1.0 CD1 B:LEU582 4.7 55.7 1.0 HG12 B:ILE508 4.7 50.6 1.0 O B:HOH821 4.7 42.3 1.0 HB B:ILE508 5.0 47.2 1.0

M.Linnert, C.Fritz, C.Jager, D.Schlenzig, D.Ramsbeck, M.Kleinschmidt, M.Wermann, H.-U.Demuth, S.Schilling. Structure and Dynamics of Meprin Beta in Complex with A Hydroxamate-Based Inhibitor Preprints 2021.
DOI: 10.20944/PREPRINTS202102.0520.V1