Zinc 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:

Calcium	(Ca)	4 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc 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 Zinc binding site number: 1; 2;

Zinc 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 Zinc with other atoms in the Zn 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:Zn601 b:40.5 occ:1.00 NE2 A:HIS152 2.1 43.4 1.0 NE2 A:HIS162 2.2 46.3 1.0 O04 A:RUE605 2.2 50.7 0.5 NE2 A:HIS156 2.2 36.5 1.0 O01 A:RUE605 2.2 42.5 0.5 O01 A:RUE605 2.2 47.2 0.5 O04 A:RUE605 2.3 50.2 0.5 H011 A:RUE605 2.7 51.1 0.5 H011 A:RUE605 2.9 56.7 0.5 C03 A:RUE605 2.9 51.5 0.5 CD2 A:HIS156 3.0 33.7 1.0 HD2 A:HIS156 3.0 39.8 1.0 N02 A:RUE605 3.0 49.0 0.5 C03 A:RUE605 3.0 51.1 0.5 N02 A:RUE605 3.0 49.2 0.5 CE1 A:HIS162 3.1 44.2 1.0 CE1 A:HIS152 3.1 41.6 1.0 CD2 A:HIS162 3.1 45.4 1.0 CD2 A:HIS152 3.1 40.6 1.0 HE1 A:HIS162 3.3 52.7 1.0 HE1 A:HIS152 3.3 48.2 1.0 HD2 A:HIS152 3.3 46.4 1.0 HD2 A:HIS162 3.3 54.8 1.0 CE1 A:HIS156 3.3 37.0 1.0 HE1 A:HIS156 3.7 43.9 1.0 H021 A:RUE605 3.8 58.8 0.5 H021 A:RUE605 3.8 59.1 0.5 HE1 A:TYR211 4.0 62.8 1.0 O A:HOH723 4.1 38.9 1.0 ND1 A:HIS162 4.2 42.8 1.0 CG A:HIS156 4.2 33.6 1.0 OE2 A:GLU153 4.2 48.0 1.0 HE1 A:MET209 4.2 49.9 1.0 ND1 A:HIS152 4.2 43.5 1.0 CG A:HIS162 4.2 37.4 1.0 CG A:HIS152 4.3 41.4 1.0 ND1 A:HIS156 4.3 37.4 1.0 HE3 A:MET209 4.4 49.9 1.0 C05 A:RUE605 4.4 52.6 0.5 C05 A:RUE605 4.5 51.7 0.5 O A:HOH882 4.5 30.0 1.0 OE1 A:GLU153 4.6 35.8 1.0 H051 A:RUE605 4.6 63.2 0.5 H071 A:RUE605 4.6 71.9 0.5 H071 A:RUE605 4.6 71.9 0.5 H052 A:RUE605 4.7 62.1 0.5 CD A:GLU153 4.8 45.5 1.0 CE A:MET209 4.8 43.8 1.0 H052 A:RUE605 4.9 63.2 0.5 CE1 A:TYR211 4.9 59.2 1.0 HD1 A:HIS162 5.0 51.1 1.0 H051 A:RUE605 5.0 62.1 0.5

Zinc 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 Zinc with other atoms in the Zn 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:Zn601 b:43.7 occ:1.00 O04 B:RUE604 2.0 53.7 0.8 NE2 B:HIS162 2.1 50.3 1.0 NE2 B:HIS152 2.2 41.0 1.0 NE2 B:HIS156 2.2 48.8 1.0 O01 B:RUE604 2.3 46.6 0.8 H011 B:RUE604 2.7 55.9 0.8 C03 B:RUE604 2.9 55.4 0.8 CD2 B:HIS156 2.9 41.7 1.0 HD2 B:HIS156 2.9 45.8 1.0 N02 B:RUE604 3.0 47.5 0.8 CD2 B:HIS162 3.0 55.0 1.0 CE1 B:HIS162 3.1 52.3 1.0 CE1 B:HIS152 3.1 43.5 1.0 CD2 B:HIS152 3.2 40.6 1.0 HD2 B:HIS162 3.2 66.6 1.0 HE1 B:HIS162 3.3 62.0 1.0 HE1 B:HIS152 3.3 49.6 1.0 HD2 B:HIS152 3.3 45.9 1.0 CE1 B:HIS156 3.4 49.0 1.0 HE1 B:HIS156 3.7 54.5 1.0 O B:HOH721 3.7 47.5 1.0 H021 B:RUE604 3.9 57.0 0.8 HE1 B:TYR211 3.9 68.4 1.0 H071 B:RUE604 4.0 78.0 0.8 OE2 B:GLU153 4.0 49.4 1.0 ND1 B:HIS162 4.2 54.9 1.0 CG B:HIS162 4.2 53.5 1.0 CG B:HIS156 4.2 39.6 1.0 ND1 B:HIS152 4.2 47.2 1.0 CG B:HIS152 4.3 42.5 1.0 C05 B:RUE604 4.3 54.0 0.8 HE1 B:MET209 4.3 46.3 1.0 ND1 B:HIS156 4.4 42.9 1.0 HE3 B:MET209 4.5 46.3 1.0 OE1 B:GLU153 4.6 44.2 1.0 H052 B:RUE604 4.6 64.8 0.8 CD B:GLU153 4.6 47.4 1.0 N06 B:RUE604 4.8 63.9 0.8 C07 B:RUE604 4.8 65.0 0.8 CE1 B:TYR211 4.8 59.8 1.0 CE B:MET209 4.9 39.5 1.0 H051 B:RUE604 4.9 64.8 0.8 HD1 B:HIS162 4.9 65.2 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