Chlorine in PDB 8apr: Camct - Mesaconyl-Coa C1:C4 Coa Transferase of Chloroflexus Aurantiacus

All present enzymatic activity of Camct - Mesaconyl-Coa C1:C4 Coa Transferase of Chloroflexus Aurantiacus:
5.4.1.3;

The structure of Camct - Mesaconyl-Coa C1:C4 Coa Transferase of Chloroflexus Aurantiacus, PDB code: 8apr was solved by P.Pfister, J.Zarzycki, T.J.Erb, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.53 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	172.6, 103.52, 95.3, 90, 119.63, 90
R / Rfree (%)	18 / 21.2

The binding sites of Chlorine atom in the Camct - Mesaconyl-Coa C1:C4 Coa Transferase of Chloroflexus Aurantiacus (pdb code 8apr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Camct - Mesaconyl-Coa C1:C4 Coa Transferase of Chloroflexus Aurantiacus, PDB code: 8apr:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Camct - Mesaconyl-Coa C1:C4 Coa Transferase of Chloroflexus Aurantiacus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Camct - Mesaconyl-Coa C1:C4 Coa Transferase of Chloroflexus Aurantiacus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:41.4 occ:0.97 O A:HOH609 3.2 42.5 1.0 NH2 A:ARG47 3.2 35.4 1.0 O A:HOH775 3.2 44.3 1.0 NE A:ARG47 3.2 32.6 1.0 CG2 A:VAL17 3.7 35.3 1.0 CZ A:ARG47 3.7 34.3 1.0 CD1 A:PHE16 3.8 37.4 1.0 CB A:PHE16 4.0 37.5 1.0 CZ A:PHE59 4.0 33.5 1.0 CE2 A:PHE59 4.1 34.6 1.0 CD2 B:LEU248 4.2 37.4 1.0 CG A:PHE16 4.3 36.4 1.0 CD A:ARG47 4.4 33.4 1.0 OH A:TYR136 4.6 38.8 1.0 CA A:PHE16 4.7 33.9 1.0 N A:VAL17 4.7 34.4 1.0 OD2 A:ASP165 4.7 42.3 1.0 CE1 A:PHE16 4.8 37.0 1.0 CB A:VAL17 4.8 35.9 1.0 CE2 A:TYR136 4.9 40.2 1.0 CG A:ARG47 4.9 33.6 1.0 O A:HOH715 5.0 43.2 1.0

Chlorine binding site 2 out of 3 in the Camct - Mesaconyl-Coa C1:C4 Coa Transferase of Chloroflexus Aurantiacus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Camct - Mesaconyl-Coa C1:C4 Coa Transferase of Chloroflexus Aurantiacus within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:42.6 occ:0.90 O B:HOH769 3.1 42.4 1.0 O B:HOH634 3.1 41.0 1.0 NE B:ARG47 3.4 31.6 1.0 NH2 B:ARG47 3.4 36.2 1.0 CD1 B:PHE16 3.8 35.3 1.0 CB B:PHE16 3.8 34.0 1.0 CG2 B:VAL17 3.9 31.4 1.0 CZ B:ARG47 3.9 35.8 1.0 CZ B:PHE59 4.0 33.5 1.0 CG B:PHE16 4.2 34.3 1.0 CE2 B:PHE59 4.2 32.8 1.0 CD2 A:LEU248 4.3 35.1 1.0 N B:VAL17 4.5 32.9 1.0 CD B:ARG47 4.5 33.2 1.0 OH B:TYR136 4.6 39.0 1.0 CA B:PHE16 4.6 35.0 1.0 OD2 B:ASP165 4.7 40.1 1.0 CE1 B:PHE16 4.8 35.3 1.0 O B:HOH710 4.8 37.7 1.0 CB B:VAL17 4.8 33.9 1.0 CE2 B:TYR136 4.8 40.5 1.0 O B:HOH662 4.9 39.2 1.0 C B:PHE16 4.9 31.6 1.0

Chlorine binding site 3 out of 3 in the Camct - Mesaconyl-Coa C1:C4 Coa Transferase of Chloroflexus Aurantiacus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Camct - Mesaconyl-Coa C1:C4 Coa Transferase of Chloroflexus Aurantiacus within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:40.8 occ:0.95 O C:HOH757 3.0 44.0 1.0 O C:HOH604 3.1 40.0 1.0 NE C:ARG47 3.3 31.8 1.0 NH2 C:ARG47 3.3 32.9 1.0 CD1 C:PHE16 3.7 38.3 1.0 CZ C:ARG47 3.8 32.7 1.0 CG2 C:VAL17 3.8 33.4 1.0 CB C:PHE16 4.0 35.9 1.0 CZ C:PHE59 4.0 32.3 1.0 CE2 C:PHE59 4.1 33.4 1.0 CG C:PHE16 4.2 35.8 1.0 CD C:ARG47 4.4 32.1 1.0 N C:VAL17 4.5 34.5 1.0 OH C:TYR136 4.6 44.2 1.0 CA C:PHE16 4.6 36.1 1.0 CE1 C:PHE16 4.7 37.6 1.0 O C:HOH701 4.7 39.7 1.0 CE2 C:TYR136 4.8 39.5 1.0 CB C:VAL17 4.8 35.8 1.0 OD2 C:ASP165 4.8 40.4 1.0 O C:HOH650 4.8 37.9 1.0 C C:PHE16 4.9 35.5 1.0

P.Pfister, J.Zarzycki, T.J.Erb. Structural Basis For A Cork-Up Mechanism of the Intra-Molecular Mesaconyl-Coa Transferase. Biochemistry 2022.
ISSN: ISSN 0006-2960
PubMed: 36535006
DOI: 10.1021/ACS.BIOCHEM.2C00532