Chlorine in PDB 4eub: Succinyl-Coa:Acetate Coa-Transferase (AARCH6-E294A) in Complex with Coa

All present enzymatic activity of Succinyl-Coa:Acetate Coa-Transferase (AARCH6-E294A) in Complex with Coa:
2.8.3.18;

The structure of Succinyl-Coa:Acetate Coa-Transferase (AARCH6-E294A) in Complex with Coa, PDB code: 4eub was solved by E.A.Mullins, T.J.Kappock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.22 / 1.97
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.404, 110.277, 120.242, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 20.9

The binding sites of Chlorine atom in the Succinyl-Coa:Acetate Coa-Transferase (AARCH6-E294A) in Complex with Coa (pdb code 4eub). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Succinyl-Coa:Acetate Coa-Transferase (AARCH6-E294A) in Complex with Coa, PDB code: 4eub:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Succinyl-Coa:Acetate Coa-Transferase (AARCH6-E294A) in Complex with Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Succinyl-Coa:Acetate Coa-Transferase (AARCH6-E294A) in Complex with Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl515 b:19.8 occ:1.00 O A:HOH1168 3.0 13.2 1.0 N B:GLY443 3.2 10.3 1.0 ND2 A:ASN125 3.4 13.9 1.0 NH1 A:ARG120 3.4 11.0 1.0 CD A:ARG120 3.7 12.7 1.0 ND2 A:ASN112 3.7 11.6 1.0 CB A:ASN125 3.8 13.5 1.0 OD1 A:ASN112 3.8 11.9 1.0 CA B:GLY443 3.8 11.2 1.0 CG A:ASN125 4.1 12.3 1.0 CG A:ASN112 4.2 8.9 1.0 C B:ARG442 4.2 13.1 1.0 CA B:ARG442 4.3 12.9 1.0 CZ A:ARG120 4.4 12.6 1.0 NE A:ARG120 4.5 12.4 1.0 CD2 A:PHE110 4.6 13.1 1.0 CE2 A:PHE110 4.6 11.5 1.0 CG A:ARG120 4.6 9.2 1.0 CB A:ARG120 4.7 10.8 1.0 CB B:ARG442 4.8 12.8 1.0 O B:HOH529 4.9 9.7 1.0 C B:GLY443 4.9 11.7 1.0 O B:HOH612 5.0 10.8 1.0

Chlorine binding site 2 out of 4 in the Succinyl-Coa:Acetate Coa-Transferase (AARCH6-E294A) in Complex with Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Succinyl-Coa:Acetate Coa-Transferase (AARCH6-E294A) in Complex with Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl516 b:40.3 occ:1.00 O A:HOH858 3.0 26.9 1.0 NH2 A:ARG354 3.2 24.0 1.0 N A:VAL196 3.3 16.9 1.0 NH2 B:ARG354 3.5 25.5 1.0 O A:VAL196 3.8 21.3 1.0 O B:HOH672 3.8 16.7 1.0 CA A:ILE195 4.1 18.0 1.0 CA A:VAL196 4.1 20.3 1.0 C A:ILE195 4.1 20.1 1.0 CG2 A:VAL196 4.1 31.5 1.0 CB A:VAL196 4.2 27.6 1.0 CG2 A:ILE195 4.2 19.1 1.0 CZ A:ARG354 4.3 19.3 1.0 C A:VAL196 4.3 19.9 1.0 NE B:ARG354 4.4 17.6 1.0 CZ B:ARG354 4.4 21.3 1.0 NH1 A:ARG354 4.5 19.3 1.0 CB A:ILE195 4.7 18.4 1.0 O A:ASP194 4.7 16.7 1.0 CG1 A:ILE351 5.0 12.6 1.0

Chlorine binding site 3 out of 4 in the Succinyl-Coa:Acetate Coa-Transferase (AARCH6-E294A) in Complex with Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Succinyl-Coa:Acetate Coa-Transferase (AARCH6-E294A) in Complex with Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl515 b:18.4 occ:1.00 O A:HOH695 3.0 13.0 1.0 N A:GLY443 3.2 9.6 1.0 NH1 B:ARG120 3.3 8.7 1.0 ND2 B:ASN125 3.4 10.7 1.0 ND2 B:ASN112 3.5 11.1 1.0 CD B:ARG120 3.7 10.1 1.0 CA A:GLY443 3.9 9.3 1.0 CB B:ASN125 4.1 10.6 1.0 C A:ARG442 4.2 12.3 1.0 CA A:ARG442 4.2 9.2 1.0 CG B:ASN125 4.3 11.9 1.0 CZ B:ARG120 4.3 9.1 1.0 OD1 B:ASN112 4.3 19.5 1.0 CG B:ASN112 4.3 12.1 1.0 CE2 B:PHE110 4.4 12.2 1.0 CD2 B:PHE110 4.4 9.5 1.0 NE B:ARG120 4.5 10.0 1.0 O A:HOH609 4.8 11.3 1.0 O A:HOH539 4.8 9.6 1.0 CG B:ARG120 4.8 8.2 1.0 CB A:ARG442 4.8 11.4 1.0 CB B:ARG120 4.8 8.4 1.0 CE1 B:TYR126 5.0 12.1 1.0 C A:GLY443 5.0 15.3 1.0

Chlorine binding site 4 out of 4 in the Succinyl-Coa:Acetate Coa-Transferase (AARCH6-E294A) in Complex with Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Succinyl-Coa:Acetate Coa-Transferase (AARCH6-E294A) in Complex with Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl516 b:29.7 occ:1.00 O B:HOH744 2.9 20.9 1.0 NH2 B:ARG354 3.2 25.5 1.0 N B:VAL196 3.2 15.6 1.0 NH2 A:ARG354 3.8 24.0 1.0 O B:VAL196 3.8 27.1 1.0 CB B:VAL196 4.0 21.8 1.0 CA B:VAL196 4.0 15.7 1.0 CA B:ILE195 4.1 14.5 1.0 C B:ILE195 4.1 17.3 1.0 CG2 B:VAL196 4.2 19.9 1.0 CZ B:ARG354 4.2 21.3 1.0 CG2 B:ILE195 4.2 20.5 1.0 O A:HOH704 4.3 13.6 1.0 C B:VAL196 4.3 20.3 1.0 NH1 B:ARG354 4.4 14.8 1.0 CG1 B:ILE351 4.6 13.2 1.0 O B:ASP194 4.6 14.4 1.0 NE A:ARG354 4.7 16.2 1.0 CB B:ILE195 4.7 13.0 1.0 CZ A:ARG354 4.7 19.3 1.0

E.A.Mullins, T.J.Kappock. Crystal Structures of Acetobacter Aceti Succinyl-Coenzyme A (Coa):Acetate Coa-Transferase Reveal Specificity Determinants and Illustrate the Mechanism Used By Class I Coa-Transferases. Biochemistry V. 51 8422 2012.
ISSN: ISSN 0006-2960
PubMed: 23030530
DOI: 10.1021/BI300957F