Chlorine in PDB 4ak5: Native Crystal Structure of BPGH117

The structure of Native Crystal Structure of BPGH117, PDB code: 4ak5 was solved by J.H.Hehemann, L.Smyth, A.Yadav, D.J.Vocadlo, A.B.Boraston, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	105.54 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	83.990, 93.000, 105.540, 90.00, 90.00, 90.00
R / Rfree (%)	17.372 / 20.653

The structure of Native Crystal Structure of BPGH117 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Native Crystal Structure of BPGH117 (pdb code 4ak5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Native Crystal Structure of BPGH117, PDB code: 4ak5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Native Crystal Structure of BPGH117


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Native Crystal Structure of BPGH117 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1403 b:12.8 occ:1.00 O A:HOH2127 3.1 15.4 1.0 OH A:TYR186 3.1 13.9 1.0 NZ A:LYS242 3.1 10.1 1.0 NE2 A:HIS244 3.3 10.2 1.0 CE A:LYS242 3.6 11.2 1.0 CB A:ASN192 3.6 12.8 1.0 CD A:LYS242 3.7 11.4 1.0 CZ A:TYR186 3.9 13.4 1.0 CG A:ASN192 3.9 12.7 1.0 CE1 A:TYR186 4.0 14.1 1.0 OD1 A:ASN192 4.0 11.2 1.0 CZ A:PHE164 4.1 12.9 1.0 CE1 A:HIS244 4.1 12.8 1.0 CG2 A:VAL182 4.1 11.3 1.0 O1 A:EDO1404 4.2 13.2 1.0 CD2 A:HIS244 4.3 10.8 1.0 NE2 A:GLN180 4.4 11.4 1.0 CE2 A:PHE164 4.4 8.0 1.0 CG A:LYS242 4.8 10.1 1.0 O A:HOH2195 4.8 10.7 1.0 ND2 A:ASN192 4.8 13.3 1.0 CA A:ASN192 4.8 12.9 1.0 O A:HOH2253 4.9 14.8 1.0 N A:ASN192 4.9 13.4 1.0 NE1 A:TRP127 5.0 13.9 1.0

Chlorine binding site 2 out of 2 in the Native Crystal Structure of BPGH117


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Native Crystal Structure of BPGH117 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1403 b:15.1 occ:1.00 OH B:TYR186 3.1 14.8 1.0 O B:HOH2106 3.1 18.0 1.0 NZ B:LYS242 3.1 15.5 1.0 NE2 B:HIS244 3.3 12.8 1.0 CE B:LYS242 3.6 15.5 1.0 CB B:ASN192 3.6 16.3 1.0 CD B:LYS242 3.8 15.7 1.0 CZ B:TYR186 3.9 15.5 1.0 CE1 B:TYR186 3.9 14.4 1.0 CG B:ASN192 4.0 15.2 1.0 CZ B:PHE164 4.1 15.8 1.0 OD1 B:ASN192 4.1 19.4 1.0 CE1 B:HIS244 4.1 14.2 1.0 CG2 B:VAL182 4.1 11.9 1.0 O2 B:EDO1404 4.2 17.6 1.0 CD2 B:HIS244 4.3 12.3 1.0 NE2 B:GLN180 4.4 14.5 1.0 CE2 B:PHE164 4.4 13.9 1.0 O B:HOH2164 4.7 17.0 1.0 CG B:LYS242 4.8 17.2 1.0 CA B:ASN192 4.8 15.2 1.0 ND2 B:ASN192 4.9 13.1 1.0 N B:ASN192 4.9 17.3 1.0 O B:HOH2210 4.9 25.3 1.0 NE1 B:TRP127 5.0 14.3 1.0

J.H.Hehemann, L.Smyth, A.Yadav, D.J.Vocadlo, A.B.Boraston. Analysis of Keystone Enzyme in Agar Hydrolysis Provides Insight Into the Degradation (of A Polysaccharide From) Red Seaweeds. J.Biol.Chem. V. 287 13985 2012.
ISSN: ISSN 0021-9258
PubMed: 22393053
DOI: 10.1074/JBC.M112.345645