Chlorine in PDB 9qys: Crystal Structure of Leaf Branch Compost Cutinase Variant Iccg L50Y Q238K

All present enzymatic activity of Crystal Structure of Leaf Branch Compost Cutinase Variant Iccg L50Y Q238K:
3.1.1.101; 3.1.1.74;

The structure of Crystal Structure of Leaf Branch Compost Cutinase Variant Iccg L50Y Q238K, PDB code: 9qys was solved by D.Bischoff, B.Walla, R.Janowski, D.Niessing, D.Weuster-Botz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.66 / 1.80
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	97.32, 97.32, 72.48, 90, 90, 90
R / Rfree (%)	17.5 / 21.3

The structure of Crystal Structure of Leaf Branch Compost Cutinase Variant Iccg L50Y Q238K also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Leaf Branch Compost Cutinase Variant Iccg L50Y Q238K (pdb code 9qys). 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 Leaf Branch Compost Cutinase Variant Iccg L50Y Q238K, PDB code: 9qys:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Leaf Branch Compost Cutinase Variant Iccg L50Y Q238K


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 Leaf Branch Compost Cutinase Variant Iccg L50Y Q238K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:57.0 occ:1.00 O A:HOH556 3.1 43.3 1.0 CB A:SER49 3.4 31.4 1.0 CA A:SER49 3.6 25.4 1.0 O A:THR48 3.8 31.0 1.0 NH1 A:ARG119 3.9 27.1 1.0 NH2 A:ARG119 4.1 26.1 1.0 CZ A:ARG119 4.3 31.7 1.0 N A:SER49 4.3 26.0 1.0 C A:THR48 4.3 28.8 1.0 C A:SER49 4.7 23.9 1.0 OG A:SER49 4.8 34.1 1.0 O A:HOH486 4.9 38.9 1.0 O A:SER49 4.9 26.5 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Leaf Branch Compost Cutinase Variant Iccg L50Y Q238K


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 Leaf Branch Compost Cutinase Variant Iccg L50Y Q238K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:68.6 occ:1.00 CD A:ARG109 3.5 33.3 1.0 NE A:ARG109 3.7 37.3 1.0 CZ A:ARG109 4.1 38.4 1.0 NH1 A:ARG109 4.4 32.0 1.0 NH2 A:ARG109 4.7 38.3 1.0 O A:HOH480 4.7 51.6 1.0 OD1 A:ASN106 4.9 34.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Leaf Branch Compost Cutinase Variant Iccg L50Y Q238K


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 Leaf Branch Compost Cutinase Variant Iccg L50Y Q238K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:53.0 occ:1.00 O A:HOH540 3.3 33.0 1.0 N A:SER96 3.3 26.8 1.0 N A:ASP95 3.4 31.8 1.0 C A:GLY93 3.5 36.5 1.0 CA A:GLY93 3.6 30.9 1.0 N A:PRO94 3.7 32.8 1.0 CB A:ASP95 3.8 35.9 1.0 O A:GLY93 3.8 31.4 1.0 CA A:ASP95 3.9 32.1 1.0 CB A:SER96 4.0 30.7 1.0 N A:GLY93 4.0 28.6 1.0 CD A:PRO94 4.0 36.1 1.0 C A:ASP95 4.0 31.7 1.0 CA A:SER96 4.3 29.9 1.0 C A:PRO94 4.3 35.4 1.0 CA A:PRO94 4.6 31.8 1.0 CG A:ASP95 4.7 37.3 1.0 CG A:PRO94 4.7 34.3 1.0 O A:HOH570 4.8 56.2 1.0

B.Walla, A.M.Dietrich, E.Brames, D.Bischoff, S.Fritzsche, K.Castiglione, R.Janowski, D.Niessing, D.Weuster-Botz. Application of A Rational Crystal Contact Engineering Strategy on A Poly(Ethylene Terephthalate)-Degrading Cutinase Bioengineering 2025.
DOI: 10.3390/BIOENGINEERING12060561