Chlorine in PDB 7osk: Ignisphaera Aggregans GH53 Catalytic Domain

All present enzymatic activity of Ignisphaera Aggregans GH53 Catalytic Domain:
3.2.1.89;

The structure of Ignisphaera Aggregans GH53 Catalytic Domain, PDB code: 7osk was solved by F.Fredslund, L.Lo Leggio, J.C.Poulsen, K.K.Rasmussen, S.Muderspach, K.B.R.M.Krogh, K.Jensen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.41 / 2.65
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	117.985, 65.304, 94.825, 90, 90, 90
R / Rfree (%)	21.2 / 26.3

The structure of Ignisphaera Aggregans GH53 Catalytic Domain also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the Ignisphaera Aggregans GH53 Catalytic Domain (pdb code 7osk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ignisphaera Aggregans GH53 Catalytic Domain, PDB code: 7osk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ignisphaera Aggregans GH53 Catalytic Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ignisphaera Aggregans GH53 Catalytic Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:31.8 occ:1.00 HB A:THR207 2.7 31.8 1.0 HA A:ASN205 3.0 31.6 1.0 HB3 A:ASN205 3.0 31.9 1.0 HG3 A:GLN208 3.0 29.4 1.0 H A:GLN208 3.0 31.1 1.0 H A:THR207 3.2 30.6 1.0 HD22 A:ASN205 3.5 40.7 1.0 CB A:THR207 3.5 26.5 1.0 CA A:ASN205 3.6 26.3 1.0 CB A:ASN205 3.7 26.6 1.0 C A:ASN205 3.7 25.4 1.0 N A:THR207 3.8 25.5 1.0 N A:GLN208 3.8 25.9 1.0 OG1 A:THR207 3.8 27.1 1.0 HG1 A:THR207 3.9 32.5 1.0 CG A:GLN208 3.9 24.5 1.0 HB2 A:GLN208 4.1 28.9 1.0 O A:ASN205 4.1 25.6 1.0 CA A:THR207 4.1 28.2 1.0 N A:TRP206 4.1 23.2 1.0 H A:TRP206 4.2 27.9 1.0 ND2 A:ASN205 4.2 34.0 1.0 HB2 A:ASN205 4.4 31.9 1.0 CB A:GLN208 4.4 24.0 1.0 C A:THR207 4.5 24.6 1.0 HG2 A:GLN208 4.5 29.4 1.0 CG A:ASN205 4.5 29.0 1.0 CD A:GLN208 4.6 25.5 1.0 CG2 A:THR207 4.7 25.2 1.0 CA A:GLN208 4.8 24.7 1.0 HG21 A:THR207 4.8 30.2 1.0 C A:TRP206 4.8 21.8 1.0 HG22 A:THR207 4.9 30.2 1.0 N A:ASN205 4.9 25.6 1.0 OE1 A:GLN208 5.0 22.6 1.0 HD21 A:ASN205 5.0 40.7 1.0

Chlorine binding site 2 out of 2 in the Ignisphaera Aggregans GH53 Catalytic Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ignisphaera Aggregans GH53 Catalytic Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl506 b:29.0 occ:1.00 HB3 B:ASN205 2.9 29.0 1.0 HA B:ASN205 3.0 30.5 1.0 HG3 B:GLN208 3.2 29.6 1.0 CB B:ASN205 3.6 24.2 1.0 CA B:ASN205 3.6 25.4 1.0 H B:GLN208 3.6 27.9 1.0 OG1 B:THR207 3.7 25.7 1.0 HB2 B:GLN208 3.7 26.9 1.0 HG1 B:THR207 3.8 30.9 1.0 CG B:GLN208 3.9 24.6 1.0 C B:ASN205 4.0 24.6 1.0 CD B:GLN208 4.0 25.9 1.0 OD1 B:ASN205 4.1 27.6 1.0 CG B:ASN205 4.1 23.7 1.0 H B:THR207 4.2 28.1 1.0 CB B:GLN208 4.3 22.4 1.0 O B:ASN205 4.3 25.7 1.0 NE2 B:GLN208 4.3 25.2 1.0 N B:GLN208 4.4 23.3 1.0 OE1 B:GLN208 4.4 27.9 1.0 HB2 B:ASN205 4.4 29.0 1.0 HE21 B:GLN208 4.4 30.3 1.0 H B:TRP206 4.5 28.0 1.0 N B:TRP206 4.5 23.3 1.0 N B:THR207 4.7 23.4 1.0 HE22 B:GLN208 4.7 30.3 1.0 HG2 B:GLN208 4.8 29.6 1.0 CB B:THR207 4.9 23.5 1.0 N B:ASN205 5.0 25.5 1.0 CA B:GLN208 5.0 22.4 1.0

S.J.Muderspach, F.Fredslund, V.Volf, J.N.Poulsen, T.H.Blicher, M.H.Clausen, K.K.Rasmussen, K.B.R.M.Krogh, K.Jensen, L.Lo Leggio. Engineering the Substrate Binding Site of the Hyperthermostable Archaeal Endo-Beta-1,4-Galactanase From Ignisphaera Aggregans. Biotechnol Biofuels V. 14 183 2021.
ISSN: ESSN 1754-6834
PubMed: 34530892
DOI: 10.1186/S13068-021-02025-6