Chlorine in PDB 5wyn: HTRA2 Pathogenic Mutant

All present enzymatic activity of HTRA2 Pathogenic Mutant:
3.4.21.108;

The structure of HTRA2 Pathogenic Mutant, PDB code: 5wyn was solved by A.R.Wagh, K.Bose, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.82 / 2.05
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	85.646, 85.646, 126.306, 90.00, 90.00, 120.00
R / Rfree (%)	15.3 / 18.5

The binding sites of Chlorine atom in the HTRA2 Pathogenic Mutant (pdb code 5wyn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the HTRA2 Pathogenic Mutant, PDB code: 5wyn:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the HTRA2 Pathogenic Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of HTRA2 Pathogenic Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:56.9 occ:1.00 N A:TYR161 3.7 35.1 1.0 CA A:GLU160 4.1 43.1 1.0 NE2 A:GLN163 4.2 43.9 1.0 C A:GLU160 4.2 41.2 1.0 O A:TYR161 4.3 33.3 1.0 CD2 A:TYR161 4.4 38.2 1.0 CB A:TYR161 4.5 32.0 1.0 O A:VAL159 4.5 49.4 1.0 CA A:TYR161 4.5 33.5 1.0 CD1 A:ILE240 4.7 44.7 1.0 CB A:GLU160 4.7 43.3 1.0 C A:TYR161 4.9 30.6 1.0 CG A:TYR161 5.0 34.4 1.0

Chlorine binding site 2 out of 6 in the HTRA2 Pathogenic Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of HTRA2 Pathogenic Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:55.2 occ:1.00 O A:HOH661 2.8 34.8 1.0 N A:GLU160 3.5 46.1 1.0 O A:HOH619 3.7 54.9 1.0 OD1 A:ASN158 3.8 67.2 1.0 CA A:VAL159 4.0 47.8 1.0 CB A:ARG204 4.0 29.9 1.0 CG A:PRO201 4.1 26.9 1.0 O A:ASN158 4.2 61.4 1.0 CD A:ARG204 4.3 39.8 1.0 C A:VAL159 4.3 45.6 1.0 NH1 A:ARG204 4.4 43.9 1.0 O A:GLU160 4.4 41.0 1.0 CA A:GLU160 4.4 43.1 1.0 CD A:PRO201 4.4 26.7 1.0 CG A:ARG204 4.5 35.6 1.0 C A:ASN158 4.5 58.1 1.0 CB A:GLU160 4.5 43.3 1.0 N A:VAL159 4.5 51.3 1.0 CG A:ASN158 4.7 70.1 1.0 C A:GLU160 4.7 41.2 1.0 CB A:PRO201 4.9 26.3 1.0 CB A:ASN158 4.9 62.0 1.0

Chlorine binding site 3 out of 6 in the HTRA2 Pathogenic Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of HTRA2 Pathogenic Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:72.2 occ:1.00 O A:VAL263 3.6 43.9 1.0 CD2 A:LEU265 3.8 51.5 1.0 CD A:PRO276 3.8 34.2 1.0 CB A:VAL263 3.9 34.0 1.0 CG A:PRO276 4.2 38.9 1.0 CG1 A:VAL263 4.4 39.5 1.0 C A:VAL263 4.5 39.6 1.0 CA A:VAL263 4.7 40.1 1.0 N A:VAL263 4.8 40.0 1.0 CG2 A:VAL263 4.8 34.6 1.0

Chlorine binding site 4 out of 6 in the HTRA2 Pathogenic Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of HTRA2 Pathogenic Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:60.0 occ:1.00 N A:LEU265 3.2 43.2 1.0 O A:HOH565 3.6 57.9 1.0 CA A:ILE264 3.6 38.6 1.0 O A:HOH501 3.8 41.8 1.0 CG2 A:ILE264 3.9 40.0 1.0 CG A:LEU265 3.9 49.6 1.0 C A:ILE264 3.9 40.5 1.0 O A:VAL263 4.1 43.9 1.0 CB A:LEU265 4.1 46.4 1.0 CB A:ILE264 4.2 38.6 1.0 CA A:LEU265 4.3 43.9 1.0 O A:ILE46 4.5 40.4 1.0 CD2 A:LEU265 4.5 51.5 1.0 N A:ILE264 4.6 37.0 1.0 CG1 A:ILE264 4.7 40.1 1.0 C A:VAL263 4.8 39.6 1.0 O A:HOH518 4.9 46.7 1.0

Chlorine binding site 5 out of 6 in the HTRA2 Pathogenic Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of HTRA2 Pathogenic Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:63.0 occ:1.00 ND1 A:HIS261 3.0 35.7 1.0 CD1 A:LEU259 3.4 42.0 1.0 O A:HOH663 3.6 62.5 1.0 CE1 A:HIS261 3.9 36.8 1.0 CG A:HIS261 3.9 37.8 1.0 O A:VAL192 3.9 44.3 1.0 CB A:HIS261 4.1 34.0 1.0 O A:LYS191 4.2 36.1 1.0 CA A:HIS261 4.4 35.0 1.0 CA A:VAL192 4.5 41.0 1.0 CG A:LEU259 4.5 41.5 1.0 C A:VAL192 4.6 41.7 1.0 O A:HOH644 4.9 56.3 1.0 CD2 A:LEU244 5.0 46.0 1.0 CG1 A:VAL192 5.0 39.7 1.0 CD2 A:LEU234 5.0 42.7 1.0

Chlorine binding site 6 out of 6 in the HTRA2 Pathogenic Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of HTRA2 Pathogenic Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:40.7 occ:1.00 N A:GLY230 3.0 31.4 1.0 N A:ILE229 3.2 35.6 1.0 O A:HOH660 3.3 60.5 1.0 O A:HOH664 3.4 49.0 1.0 CH2 A:TRP295 3.4 42.8 1.0 CZ3 A:TRP295 3.6 40.5 1.0 CD1 A:TYR228 3.6 36.5 1.0 CG1 A:ILE229 3.8 38.4 1.0 CA A:GLY230 3.8 33.4 1.0 C A:ILE229 4.0 37.4 1.0 CE1 A:TYR228 4.0 36.2 1.0 CA A:ILE229 4.0 36.9 1.0 CA A:TYR228 4.1 38.5 1.0 C A:TYR228 4.1 41.1 1.0 N A:VAL231 4.1 37.6 1.0 CG A:TYR228 4.3 35.2 1.0 CB A:PRO92 4.5 36.5 1.0 CB A:ILE229 4.5 38.0 1.0 C A:GLY230 4.5 38.8 1.0 O A:VAL231 4.6 40.7 1.0 CB A:TYR228 4.6 37.5 1.0 O A:HOH540 4.7 40.8 1.0 CZ2 A:TRP295 4.7 39.4 1.0 O A:HOH640 4.8 62.9 1.0 O A:ARG227 4.9 49.7 1.0 CE3 A:TRP295 4.9 40.6 1.0 CD1 A:ILE229 4.9 38.9 1.0

A.R.Wagh, K.Bose. Structural Basis of Inactivation of Human Counterpart of Mouse Motor Neuron Degeneration 2 Mutant in Serine Protease HTRA2 Biosci. Rep. V. 38 2018.
ISSN: ISSN 1573-4935
PubMed: 30068699
DOI: 10.1042/BSR20181072