Chlorine in PDB 4eht: Activator of the 2-Hydroxyisocaproyl-Coa Dehydratase From Clostridium Difficile with Bound Adp

The structure of Activator of the 2-Hydroxyisocaproyl-Coa Dehydratase From Clostridium Difficile with Bound Adp, PDB code: 4eht was solved by S.H.Knauer, H.Dobbek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.70 / 1.95
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	66.154, 161.005, 63.576, 90.00, 110.75, 90.00
R / Rfree (%)	17.6 / 20.5

The structure of Activator of the 2-Hydroxyisocaproyl-Coa Dehydratase From Clostridium Difficile with Bound Adp also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Iron	(Fe)	4 atoms

The binding sites of Chlorine atom in the Activator of the 2-Hydroxyisocaproyl-Coa Dehydratase From Clostridium Difficile with Bound Adp (pdb code 4eht). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Activator of the 2-Hydroxyisocaproyl-Coa Dehydratase From Clostridium Difficile with Bound Adp, PDB code: 4eht:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Activator of the 2-Hydroxyisocaproyl-Coa Dehydratase From Clostridium Difficile with Bound Adp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Activator of the 2-Hydroxyisocaproyl-Coa Dehydratase From Clostridium Difficile with Bound Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:39.0 occ:1.00 H A:GLN241 2.4 31.5 1.0 O A:HOH428 2.7 51.7 1.0 HA A:ILE239 2.9 36.8 1.0 HB3 A:GLN241 2.9 34.1 1.0 HD2 A:PRO240 3.0 38.0 1.0 N A:GLN241 3.2 26.3 1.0 HD2 A:ARG218 3.3 40.8 1.0 HB2 A:GLN241 3.4 34.1 1.0 C A:ILE239 3.5 34.0 1.0 CB A:GLN241 3.5 28.5 1.0 CA A:ILE239 3.6 30.8 1.0 HG2 A:PRO240 3.6 36.0 1.0 N A:PRO240 3.6 31.6 1.0 HG A:LEU242 3.6 48.1 1.0 CD A:PRO240 3.6 31.7 1.0 HD12 A:LEU242 3.7 62.2 1.0 H A:LEU242 3.8 29.7 1.0 CA A:GLN241 3.8 28.3 1.0 HB A:ILE239 3.9 40.3 1.0 HG2 A:ARG218 4.0 40.0 1.0 O A:ILE239 4.0 33.2 1.0 CD A:ARG218 4.1 34.1 1.0 HG22 A:ILE239 4.1 48.6 1.0 CG A:PRO240 4.1 30.1 1.0 N A:LEU242 4.2 24.8 1.0 CB A:ILE239 4.2 33.7 1.0 C A:PRO240 4.2 22.6 1.0 NE A:ARG218 4.2 37.4 1.0 CD1 A:LEU242 4.3 51.9 1.0 HD11 A:LEU242 4.3 62.2 1.0 CG A:LEU242 4.3 40.2 1.0 CG A:ARG218 4.4 33.5 1.0 HE A:ARG218 4.4 44.8 1.0 C A:GLN241 4.4 28.4 1.0 CA A:PRO240 4.4 27.2 1.0 HB2 A:LEU242 4.5 30.9 1.0 HG3 A:ARG218 4.5 40.0 1.0 HD3 A:PRO240 4.5 38.0 1.0 HG1 A:THR29 4.6 49.5 1.0 O A:ASP238 4.6 33.1 1.0 CZ A:ARG218 4.6 64.5 1.0 OE1 A:GLN241 4.7 30.9 1.0 HH11 A:ARG218 4.7 90.5 1.0 HA A:GLN241 4.7 33.8 1.0 CG2 A:ILE239 4.7 40.5 1.0 N A:ILE239 4.8 32.1 1.0 NH1 A:ARG218 4.8 75.5 1.0 HG3 A:PRO240 4.9 36.0 1.0 CB A:LEU242 4.9 25.9 1.0 HD3 A:ARG218 4.9 40.8 1.0 CG A:GLN241 4.9 31.6 1.0 CB A:PRO240 4.9 26.8 1.0

Chlorine binding site 2 out of 2 in the Activator of the 2-Hydroxyisocaproyl-Coa Dehydratase From Clostridium Difficile with Bound Adp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Activator of the 2-Hydroxyisocaproyl-Coa Dehydratase From Clostridium Difficile with Bound Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:49.1 occ:1.00 HE21 A:GLN241 2.5 38.0 1.0 HB2 A:ALA12 2.8 41.1 1.0 HG A:SER31 3.2 72.4 1.0 NE2 A:GLN241 3.4 31.8 1.0 OG A:SER31 3.4 60.4 1.0 HA A:SER31 3.4 69.2 1.0 C8 A:ADP302 3.5 35.9 1.0 HB3 A:SER31 3.6 73.4 1.0 CB A:ALA12 3.7 34.3 1.0 HE22 A:GLN241 3.7 38.0 1.0 HB1 A:ALA12 3.7 41.1 1.0 CB A:SER31 3.9 61.2 1.0 HG22 A:THR11 3.9 40.9 1.0 C2' A:ADP302 3.9 40.3 1.0 HB3 A:ALA12 4.0 41.1 1.0 C5' A:ADP302 4.1 28.1 1.0 CA A:SER31 4.1 57.7 1.0 C3' A:ADP302 4.3 33.2 1.0 HG21 A:THR29 4.3 44.5 1.0 N7 A:ADP302 4.3 36.7 1.0 HG22 A:THR29 4.3 44.5 1.0 CD A:GLN241 4.4 35.4 1.0 N9 A:ADP302 4.5 36.2 1.0 O4' A:ADP302 4.5 31.7 1.0 C4' A:ADP302 4.5 28.6 1.0 OE1 A:GLN241 4.5 30.9 1.0 C1' A:ADP302 4.6 37.6 1.0 HG21 A:THR11 4.6 40.9 1.0 CG2 A:THR11 4.7 34.2 1.0 CG2 A:THR29 4.7 37.2 1.0 HA A:ALA12 4.8 38.6 1.0 O1A A:ADP302 4.8 30.1 1.0 HB2 A:SER31 4.8 73.4 1.0 CA A:ALA12 4.8 32.3 1.0 O2' A:ADP302 4.9 41.7 1.0 HG23 A:THR29 4.9 44.5 1.0 N A:SER31 4.9 48.6 1.0 O5' A:ADP302 5.0 30.5 1.0

S.H.Knauer, W.Buckel, H.Dobbek. On the Atp-Dependent Activation of the Radical Enzyme (R)-2-Hydroxyisocaproyl-Coa Dehydratase. Biochemistry V. 51 6609 2012.
ISSN: ISSN 0006-2960
PubMed: 22827463
DOI: 10.1021/BI300571Z