Chlorine in PDB 5ncw: Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant).

The structure of Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant)., PDB code: 5ncw was solved by T.Goulas, M.Ksiazek, I.Garcia-Ferrer, D.Mizgalska, J.Potempa, X.Gomis-Ruth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.75 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.600, 74.280, 84.380, 90.00, 90.00, 90.00
R / Rfree (%)	16.3 / 18.3

The structure of Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant). also contains other interesting chemical elements:

Potassium	(K)	1 atom
Zinc	(Zn)	2 atoms
Iodine	(I)	4 atoms

The binding sites of Chlorine atom in the Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant). (pdb code 5ncw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant)., PDB code: 5ncw:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:20.3 occ:0.86 O A:HOH881 2.8 26.4 1.0 O A:HOH678 3.0 17.7 1.0 NH1 A:ARG303 3.0 18.7 1.0 N A:ASP146 3.0 14.9 1.0 CD1 A:TYR147 3.5 25.2 1.0 N A:TYR147 3.6 17.5 1.0 CE1 A:TYR147 3.7 25.4 1.0 NH2 A:ARG303 3.8 17.9 1.0 CZ A:ARG303 3.8 20.9 1.0 CA A:ASP146 3.8 14.7 1.0 CB A:ASP146 3.9 15.8 1.0 CA A:LEU145 3.9 15.0 1.0 C A:LEU145 3.9 16.6 1.0 O A:TYR147 4.1 19.1 1.0 C A:ASP146 4.2 18.7 1.0 O A:HOH966 4.2 25.8 1.0 OD2 A:ASP146 4.3 24.7 1.0 CD2 A:LEU145 4.4 21.8 1.0 CG A:ASP146 4.4 22.5 1.0 CG A:TYR147 4.4 22.1 1.0 O A:HOH776 4.5 30.9 1.0 O A:HOH732 4.5 25.1 1.0 CB A:LEU145 4.5 15.4 1.0 CA A:TYR147 4.6 18.0 1.0 CZ A:TYR147 4.7 31.2 1.0 O A:ILE144 4.8 15.6 1.0 C A:TYR147 4.8 20.6 1.0 CD1 A:ILE305 4.8 16.7 1.0 CB A:TYR147 5.0 20.4 1.0

Chlorine binding site 2 out of 6 in the Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:17.1 occ:0.77 N A:GLY-2 3.4 31.2 1.0 CA A:GLY-2 3.6 29.9 1.0 N A:GLY-5 3.6 31.9 1.0 C A:LEU-3 3.8 36.3 1.0 O A:HOH753 3.9 29.6 1.0 CA A:GLY-5 4.0 31.1 1.0 O A:LEU-3 4.2 35.8 1.0 C A:GLY-5 4.3 34.9 1.0 N A:LEU-3 4.3 33.9 1.0 O A:GLY-5 4.4 32.4 1.0 CA A:LEU-3 4.5 33.7 1.0 CB A:LEU-3 4.7 34.5 1.0 C A:GLY-2 4.8 31.6 1.0 O1 A:TRS514 4.9 54.5 0.6 N A:SER-1 4.9 27.5 1.0 N A:PRO-4 4.9 33.0 1.0

Chlorine binding site 3 out of 6 in the Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl510 b:22.6 occ:0.71 ND2 A:ASN241 3.1 41.6 1.0 CD1 A:TRP244 3.8 21.9 1.0 ND2 A:ASN6 3.8 24.1 1.0 CG A:ASN241 4.0 50.9 1.0 CG A:GLU3 4.1 40.3 1.0 CB A:ASN241 4.2 30.5 1.0 CB A:ASN6 4.2 20.3 1.0 O A:ASN241 4.3 25.9 1.0 CA A:GLU3 4.3 26.8 1.0 CA A:ASN241 4.4 25.2 1.0 O A:HOH956 4.4 34.5 0.5 NE1 A:TRP244 4.5 21.4 1.0 CG A:ASN6 4.5 20.6 1.0 CB A:GLU3 4.7 29.6 1.0 CG A:TRP244 4.7 18.8 1.0 C A:ASN241 4.8 27.7 1.0 N A:GLU3 5.0 26.8 1.0

Chlorine binding site 4 out of 6 in the Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl511 b:30.0 occ:0.68 O A:HOH921 2.9 27.1 0.5 O A:HOH773 2.9 27.9 1.0 O A:HOH742 3.2 33.5 1.0 CA A:ARG56 3.7 16.4 0.6 CA A:ARG56 3.7 15.8 0.4 C A:ARG56 3.7 19.2 1.0 CB A:THR58 3.9 23.4 1.0 O A:ARG56 3.9 20.2 1.0 N A:THR58 3.9 16.0 1.0 OG1 A:THR58 4.0 20.8 1.0 O A:HOH696 4.1 35.3 1.0 CB A:ARG56 4.2 19.8 0.6 N A:GLU57 4.2 15.7 1.0 CB A:ARG56 4.3 16.8 0.4 CD A:ARG56 4.3 22.7 0.4 O A:HOH921 4.4 21.4 0.5 CA A:THR58 4.5 17.3 1.0 O A:THR58 4.6 20.9 1.0 N A:ARG56 4.8 15.8 1.0 C A:GLU57 4.9 16.7 1.0 CG A:ARG56 4.9 21.2 0.4 CA A:GLU57 5.0 15.6 1.0 CD A:ARG56 5.0 45.6 0.6

Chlorine binding site 5 out of 6 in the Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl512 b:14.0 occ:1.00 K A:K503 3.0 20.8 1.0 O A:HOH679 3.1 21.2 1.0 N A:GLY270 3.5 12.4 1.0 CE A:LYS273 3.8 34.6 0.6 NZ A:LYS273 3.9 53.0 0.6 CA A:TYR269 3.9 12.0 1.0 O A:GLY270 4.1 14.9 1.0 CG1 A:VAL20 4.1 17.9 1.0 C A:TYR269 4.2 14.4 1.0 CB A:TYR269 4.2 11.7 1.0 CD1 A:TYR269 4.3 14.3 1.0 O A:HOH739 4.3 16.2 1.0 CA A:GLY270 4.4 13.3 1.0 C A:GLY270 4.4 15.4 1.0 O A:HOH920 4.4 59.7 1.0 CD1 A:ILE275 4.6 14.6 1.0 O A:HOH923 4.7 31.8 1.0 CG A:TYR269 4.8 12.5 1.0 O A:LYS268 4.8 16.0 1.0

Chlorine binding site 6 out of 6 in the Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of the Trypsin Induced Serpin-Type Proteinase Inhibitor, Miropin (V367K/K368A Mutant). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl513 b:14.0 occ:1.00 O A:HOH1013 2.8 32.5 1.0 ND2 A:ASN130 3.6 15.0 1.0 CA A:PRO127 3.8 14.7 1.0 CB A:ASN130 4.1 13.4 1.0 CB A:PRO127 4.1 17.1 1.0 O A:HOH828 4.2 35.6 1.0 N A:PRO127 4.2 13.9 1.0 CE A:LYS143 4.2 25.7 1.0 CG A:ASN130 4.4 13.8 1.0 O A:HOH882 4.4 47.8 1.0 C A:LEU126 4.5 15.5 1.0 O A:LEU126 4.5 15.0 1.0 CG A:LEU126 4.6 22.1 1.0 CG A:LYS143 4.7 19.9 1.0 CD A:PRO127 4.7 15.9 1.0 CD A:LYS143 4.8 21.1 1.0 CG A:PRO127 4.8 20.5 1.0 CD2 A:LEU126 5.0 24.4 1.0

T.Goulas, M.Ksiazek, I.Garcia-Ferrer, A.M.Sochaj-Gregorczyk, I.Waligorska, M.Wasylewski, J.Potempa, F.X.Gomis-Ruth. A Structure-Derived Snap-Trap Mechanism of A Multispecific Serpin From the Dysbiotic Human Oral Microbiome. J. Biol. Chem. V. 292 10883 2017.
ISSN: ESSN 1083-351X
PubMed: 28512127
DOI: 10.1074/JBC.M117.786533