Bromine in PDB 5mwk: Glycoside Hydrolase BT_0986

The structure of Glycoside Hydrolase BT_0986, PDB code: 5mwk was solved by A.Basle, D.Ndeh, A.Rogowski, A.Cartmell, A.S.Luis, I.Venditto, A.Labourel, H.J.Gilbert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.40 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	65.254, 86.216, 123.200, 90.00, 99.38, 90.00
R / Rfree (%)	19.9 / 24

The structure of Glycoside Hydrolase BT_0986 also contains other interesting chemical elements:

Iodine	(I)	1 atom
Calcium	(Ca)	1 atom

The binding sites of Bromine atom in the Glycoside Hydrolase BT_0986 (pdb code 5mwk). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Glycoside Hydrolase BT_0986, PDB code: 5mwk:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Glycoside Hydrolase BT_0986


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Glycoside Hydrolase BT_0986 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1209 b:28.2 occ:0.90 NH1 A:ARG793 3.2 21.0 1.0 NH1 A:ARG701 3.4 25.5 1.0 N A:MET795 3.4 21.0 1.0 CG A:ARG793 3.6 22.6 1.0 CG A:ARG701 3.6 21.6 1.0 O A:HOH1639 3.7 29.4 1.0 CB A:MET795 3.7 22.5 1.0 CB A:ARG793 3.7 22.5 1.0 CD A:ARG701 3.8 22.8 1.0 CB A:ARG701 3.8 21.2 1.0 CD A:PRO794 3.9 24.0 1.0 N A:PRO794 3.9 23.3 1.0 CD A:ARG793 4.0 22.2 1.0 CG A:MET795 4.0 21.2 1.0 CA A:MET795 4.2 22.5 1.0 CB A:PRO794 4.2 23.4 1.0 CZ A:ARG793 4.3 22.6 1.0 CG A:PRO794 4.3 24.2 1.0 C A:PRO794 4.4 23.1 1.0 CA A:PRO794 4.4 24.0 1.0 C A:ARG793 4.4 22.8 1.0 CZ A:ARG701 4.4 24.8 1.0 NE A:ARG701 4.5 22.9 1.0 O A:HOH1576 4.6 20.2 1.0 NE A:ARG793 4.6 22.1 1.0 CA A:ARG793 4.7 23.8 1.0

Bromine binding site 2 out of 2 in the Glycoside Hydrolase BT_0986


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Glycoside Hydrolase BT_0986 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1210 b:38.3 occ:1.00 O A:HOH1509 3.2 25.0 1.0 NE2 A:HIS250 3.4 19.5 1.0 N A:ASN246 3.6 23.2 1.0 ND2 A:ASN278 3.7 18.2 1.0 CD2 A:HIS250 3.9 20.7 1.0 CB A:ALA313 4.0 19.5 1.0 CD1 A:LEU242 4.0 27.5 1.0 O A:ASN246 4.0 21.4 1.0 C A:ASN246 4.1 21.7 1.0 CA A:ASN245 4.1 29.8 1.0 CB A:ASN245 4.2 34.1 1.0 OD1 A:ASN245 4.3 44.5 1.0 C A:ASN245 4.4 26.5 1.0 N A:TYR247 4.4 18.8 1.0 CA A:ASN246 4.5 22.2 1.0 OE1 A:GLN274 4.5 20.4 1.0 CD A:GLN274 4.6 19.1 1.0 CE1 A:HIS250 4.6 18.6 1.0 O A:HOH1605 4.7 20.1 1.0 NE2 A:GLN274 4.8 19.4 1.0 CG A:ASN245 4.8 38.6 1.0 CG A:ASN278 4.8 20.9 1.0 CA A:TYR247 4.9 18.2 1.0 O A:HOH1369 4.9 20.8 1.0 O A:HOH1559 5.0 20.1 1.0

D.Ndeh, A.Rogowski, A.Cartmell, A.S.Luis, A.Basle, J.Gray, I.Venditto, J.Briggs, X.Zhang, A.Labourel, N.Terrapon, F.Buffetto, S.Nepogodiev, Y.Xiao, R.A.Field, Y.Zhu, M.A.O'neill, B.R.Urbanowicz, W.S.York, G.J.Davies, D.W.Abbott, M.C.Ralet, E.C.Martens, B.Henrissat, H.J.Gilbert. Complex Pectin Metabolism By Gut Bacteria Reveals Novel Catalytic Functions. Nature V. 544 65 2017.
ISSN: ISSN 0028-0836
PubMed: 28329766
DOI: 10.1038/NATURE21725