Chlorine in PDB 6dht: Bacteroides Ovatus GH9 BACOVA_02649

All present enzymatic activity of Bacteroides Ovatus GH9 BACOVA_02649:
3.2.1.151;

The structure of Bacteroides Ovatus GH9 BACOVA_02649, PDB code: 6dht was solved by N.M.Koropatkin, M.H.Foley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.74 / 1.42
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	130.646, 50.406, 95.980, 90.00, 109.00, 90.00
R / Rfree (%)	16.8 / 19.7

The structure of Bacteroides Ovatus GH9 BACOVA_02649 also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Calcium	(Ca)	2 atoms

The binding sites of Chlorine atom in the Bacteroides Ovatus GH9 BACOVA_02649 (pdb code 6dht). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Bacteroides Ovatus GH9 BACOVA_02649, PDB code: 6dht:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Bacteroides Ovatus GH9 BACOVA_02649


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bacteroides Ovatus GH9 BACOVA_02649 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl621 b:34.8 occ:1.00 H A:ALA386 2.1 23.6 1.0 H22 A:PEG618 2.4 41.1 1.0 H11 A:PEG618 2.5 39.5 1.0 O A:HOH1118 2.7 31.3 1.0 O A:HOH1176 2.8 34.8 1.0 N A:ALA386 2.9 19.6 1.0 HA A:THR385 2.9 21.6 1.0 HB A:THR385 3.0 25.3 1.0 C1 A:PEG618 3.1 32.9 1.0 H42 A:PEG618 3.1 51.4 1.0 HE2 A:TYR425 3.1 23.9 1.0 C2 A:PEG618 3.1 34.2 1.0 HB3 A:ALA386 3.3 22.2 1.0 O1 A:PEG618 3.5 38.5 1.0 CA A:THR385 3.5 18.0 1.0 HB2 A:ALA386 3.6 22.2 1.0 H21 A:PEG618 3.6 41.1 1.0 CB A:THR385 3.6 21.1 1.0 HO1 A:PEG618 3.6 46.3 1.0 C A:THR385 3.7 19.4 1.0 HG22 A:THR385 3.7 27.7 1.0 CB A:ALA386 3.7 18.5 1.0 CE2 A:TYR425 3.8 19.9 1.0 CA A:ALA386 3.9 17.4 1.0 H12 A:PEG618 4.0 39.5 1.0 C4 A:PEG618 4.0 42.8 1.0 O A:HOH782 4.1 35.6 1.0 CG2 A:THR385 4.2 23.1 1.0 O2 A:PEG618 4.2 29.9 1.0 H41 A:PEG618 4.3 51.4 1.0 OH A:TYR425 4.4 20.5 1.0 O A:HOH843 4.5 30.0 1.0 O A:ALA386 4.5 19.3 1.0 CZ A:TYR425 4.5 19.2 1.0 HD2 A:TYR425 4.6 23.0 1.0 HA A:ALA386 4.6 20.9 1.0 C3 A:PEG618 4.6 39.1 1.0 HG21 A:THR385 4.6 27.7 1.0 CD2 A:TYR425 4.6 19.2 1.0 HB1 A:ALA386 4.7 22.2 1.0 C A:ALA386 4.7 17.0 1.0 H31 A:PEG618 4.8 46.9 1.0 O A:THR385 4.8 17.8 1.0 HO4 A:PEG618 4.9 52.1 1.0 N A:THR385 4.9 17.4 1.0 OG1 A:THR385 4.9 21.8 1.0 HG23 A:THR385 4.9 27.7 1.0

Chlorine binding site 2 out of 2 in the Bacteroides Ovatus GH9 BACOVA_02649


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Bacteroides Ovatus GH9 BACOVA_02649 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl622 b:17.0 occ:1.00 H A:GLU260 2.5 19.7 1.0 H A:TYR186 2.5 17.2 1.0 HB2 A:ASP185 2.8 16.0 1.0 HD21 A:ASN187 3.0 22.9 1.0 HA A:PHE259 3.0 21.2 1.0 HD1 A:PHE259 3.0 20.0 1.0 O A:HOH1035 3.1 20.1 1.0 HB2 A:TYR186 3.2 18.1 1.0 N A:GLU260 3.3 16.4 1.0 HB2 A:GLU260 3.3 21.9 1.0 N A:TYR186 3.3 14.3 1.0 HG2 A:GLU260 3.3 23.3 1.0 ND2 A:ASN187 3.5 19.1 1.0 HA A:ASP185 3.6 17.7 1.0 HD22 A:ASN187 3.7 22.9 1.0 CB A:ASP185 3.7 13.3 1.0 HD2 A:TYR186 3.7 17.8 1.0 HG3 A:GLU260 3.8 23.3 1.0 CG A:GLU260 3.8 19.4 1.0 CA A:PHE259 3.8 17.7 1.0 CB A:GLU260 3.9 18.3 1.0 HB3 A:PHE259 3.9 22.1 1.0 CB A:TYR186 3.9 15.1 1.0 CD1 A:PHE259 4.0 16.6 1.0 CA A:ASP185 4.0 14.7 1.0 HD2 A:ARG513 4.1 17.0 1.0 C A:PHE259 4.1 22.1 1.0 HB3 A:ASP185 4.1 16.0 1.0 CA A:TYR186 4.1 14.4 1.0 CA A:GLU260 4.2 19.4 1.0 C A:ASP185 4.2 16.8 1.0 CD2 A:TYR186 4.3 14.8 1.0 NE A:ARG513 4.3 16.0 1.0 CB A:PHE259 4.3 18.4 1.0 H A:ASN187 4.3 19.2 1.0 CG A:ASN187 4.3 16.5 1.0 HE A:ARG513 4.4 19.2 1.0 CG A:TYR186 4.4 15.6 1.0 HD3 A:ARG513 4.4 17.0 1.0 CD A:ARG513 4.5 14.2 1.0 CZ A:ARG513 4.6 16.4 1.0 OD1 A:ASN187 4.6 19.1 1.0 OG1 A:THR256 4.6 19.1 1.0 CG A:PHE259 4.6 16.8 1.0 C A:TYR186 4.7 14.0 1.0 N A:ASN187 4.7 16.0 1.0 OD2 A:ASP185 4.7 14.3 1.0 O A:GLU260 4.7 16.1 1.0 HB3 A:TYR186 4.7 18.1 1.0 CG A:ASP185 4.7 14.2 1.0 HB3 A:GLU260 4.8 21.9 1.0 HG1 A:THR256 4.8 23.0 1.0 O A:PHE258 4.8 19.8 1.0 HE1 A:PHE259 4.9 22.5 1.0 C A:GLU260 4.9 18.3 1.0 HA A:GLU260 4.9 23.3 1.0 NH2 A:ARG513 4.9 17.4 1.0 CE1 A:PHE259 4.9 18.8 1.0 NH1 A:ARG513 5.0 16.6 1.0 HA A:TYR186 5.0 17.3 1.0 HH21 A:ARG513 5.0 20.9 1.0

M.H.Foley, G.Dejean, G.R.Hemsworth, G.J.Davies, H.Brumer, N.M.Koropatkin. A Cell-Surface GH9 Endo-Glucanase Coordinates with Surface Glycan-Binding Proteins to Mediate Xyloglucan Uptake in the Gut Symbiont Bacteroides Ovatus. J. Mol. Biol. V. 431 981 2019.
ISSN: ESSN 1089-8638
PubMed: 30668971
DOI: 10.1016/J.JMB.2019.01.008