Chlorine in PDB 3ufa: Crystal Structure of the Staphylococcal Serine Protease Spla in Complex with A Specific Phosphonate Inhibitor

The structure of Crystal Structure of the Staphylococcal Serine Protease Spla in Complex with A Specific Phosphonate Inhibitor, PDB code: 3ufa was solved by M.Zdzalik, E.Pietrusewicz, K.Pustelny, J.Stec-Niemczyk, G.M.Popowicz, J.Potempa, J.Oleksyszyn, G.Dubin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.80
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	61.232, 61.232, 221.123, 90.00, 90.00, 120.00
R / Rfree (%)	19 / 23.7

The binding sites of Chlorine atom in the Crystal Structure of the Staphylococcal Serine Protease Spla in Complex with A Specific Phosphonate Inhibitor (pdb code 3ufa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Staphylococcal Serine Protease Spla in Complex with A Specific Phosphonate Inhibitor, PDB code: 3ufa:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Staphylococcal Serine Protease Spla in Complex with A Specific Phosphonate Inhibitor


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 the Staphylococcal Serine Protease Spla in Complex with A Specific Phosphonate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:51.9 occ:1.00 N A:ASN93 3.1 31.7 1.0 ND2 A:ASN97 3.5 30.1 1.0 CA A:LEU92 3.7 35.9 1.0 C A:LEU92 3.9 33.9 1.0 CB A:ASN93 4.1 31.1 1.0 CA A:ASN93 4.1 29.6 1.0 CB A:LEU92 4.1 37.5 1.0 CB A:LYS96 4.2 31.1 1.0 O A:ASN93 4.3 27.5 1.0 CG A:LEU92 4.4 39.0 1.0 O A:GLY91 4.6 37.7 1.0 CG A:ASN97 4.6 26.6 1.0 C A:ASN93 4.7 28.3 1.0 CG A:LYS96 4.8 35.7 1.0 N A:LEU92 4.9 37.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Staphylococcal Serine Protease Spla in Complex with A Specific Phosphonate Inhibitor


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 the Staphylococcal Serine Protease Spla in Complex with A Specific Phosphonate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:70.8 occ:1.00 N B:ASN93 3.5 36.8 1.0 ND2 B:ASN97 3.6 35.9 1.0 CB B:ASN93 4.1 37.9 1.0 CB B:LYS96 4.1 42.9 1.0 CA B:LEU92 4.2 38.3 1.0 CA B:ASN93 4.3 37.2 1.0 C B:LEU92 4.3 37.4 1.0 CG B:LYS96 4.4 48.7 1.0 CB B:LEU92 4.4 38.5 1.0 CG B:LEU92 4.5 41.5 1.0 O B:ASN93 4.5 37.1 1.0 CG B:ASN97 4.8 35.4 1.0 C B:ASN93 4.9 35.3 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Staphylococcal Serine Protease Spla in Complex with A Specific Phosphonate Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Staphylococcal Serine Protease Spla in Complex with A Specific Phosphonate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:36.5 occ:1.00 N B:LYS48 3.2 34.8 1.0 CB B:LYS48 3.8 36.4 1.0 CA B:LYS48 4.1 36.9 1.0 CG B:LYS48 4.1 39.1 1.0 CA B:PHE47 4.1 35.2 1.0 C B:PHE47 4.2 35.9 1.0 CB B:PHE47 4.3 36.5 1.0 CD2 B:PHE47 4.4 37.7 1.0 CE B:LYS48 4.4 49.9 1.0 O B:LYS48 4.7 37.6 1.0 CG B:PHE47 4.9 33.5 1.0 CD B:LYS48 4.9 47.6 1.0 C B:LYS48 4.9 37.4 1.0

E.Burchacka, M.Zdzalik, J.S.Niemczyk, K.Pustelny, G.Popowicz, B.Wladyka, A.Dubin, J.Potempa, M.Sienczyk, G.Dubin, J.Oleksyszyn. Development and Binding Characteristics of Phosphonate Inhibitors of Spla Protease From Staphylococcus Aureus. Protein Sci. V. 23 179 2014.
ISSN: ISSN 0961-8368
PubMed: 24375505
DOI: 10.1002/PRO.2403