Chlorine in PDB 3q1g: Crystal Structure of Boxb Crystallized with Peg

All present enzymatic activity of Crystal Structure of Boxb Crystallized with Peg:
1.14.12.21;

The structure of Crystal Structure of Boxb Crystallized with Peg, PDB code: 3q1g was solved by T.Weinert, L.Rather, G.Fuchs, U.Ermler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.70 / 2.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	209.660, 76.770, 147.830, 90.00, 109.43, 90.00
R / Rfree (%)	20.6 / 23.5

The structure of Crystal Structure of Boxb Crystallized with Peg also contains other interesting chemical elements:

Iron

(Fe)

8 atoms

The binding sites of Chlorine atom in the Crystal Structure of Boxb Crystallized with Peg (pdb code 3q1g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Boxb Crystallized with Peg, PDB code: 3q1g:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Boxb Crystallized with Peg


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Boxb Crystallized with Peg within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl483 b:57.8 occ:1.00 N A:GLU416 3.2 36.5 1.0 NE B:ARG110 3.7 53.5 1.0 CA A:SER415 3.7 37.2 1.0 CB A:SER415 3.8 38.9 1.0 CB A:GLU416 3.8 37.8 1.0 OE2 B:GLU172 3.8 44.0 1.0 C A:SER415 3.9 36.2 1.0 NH2 B:ARG110 4.0 58.4 1.0 CA B:ARG111 4.1 45.4 1.0 CA A:GLU416 4.1 36.3 1.0 CB B:ARG111 4.2 46.6 1.0 CZ B:ARG110 4.3 57.3 1.0 CG B:ARG111 4.3 50.4 1.0 CD B:GLU172 4.3 43.7 1.0 N B:ARG111 4.4 45.9 1.0 OE1 B:GLU172 4.5 43.0 1.0 CD B:ARG110 4.6 51.2 1.0 CG B:ARG110 4.7 48.1 1.0 CG2 B:VAL114 4.7 36.7 1.0 C B:ARG110 4.9 45.6 1.0 CB B:VAL114 4.9 37.5 1.0 OG A:SER415 5.0 38.8 1.0 N A:SER415 5.0 37.7 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Boxb Crystallized with Peg


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Boxb Crystallized with Peg within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl484 b:56.2 occ:1.00 N B:GLU416 3.1 44.2 1.0 CB B:GLU416 3.5 46.1 1.0 NE A:ARG110 3.6 50.8 1.0 OE2 A:GLU172 3.7 43.0 1.0 CA B:SER415 3.8 43.5 1.0 CB B:SER415 3.8 45.5 1.0 CA B:GLU416 3.9 43.7 1.0 C B:SER415 3.9 43.0 1.0 NH2 A:ARG110 3.9 55.2 1.0 CA A:ARG111 4.0 41.9 1.0 CB A:ARG111 4.0 43.1 1.0 CG A:ARG111 4.2 47.2 1.0 N A:ARG111 4.2 42.2 1.0 CZ A:ARG110 4.3 53.8 1.0 CD A:GLU172 4.4 43.6 1.0 CG A:ARG110 4.6 45.2 1.0 CG2 A:VAL114 4.6 35.1 1.0 CD A:ARG110 4.6 48.5 1.0 OE1 A:GLU172 4.7 43.6 1.0 C A:ARG110 4.7 42.3 1.0 OG B:SER415 4.7 44.9 1.0 CG B:GLU416 4.8 49.2 1.0 CB A:VAL114 4.9 36.2 1.0 N B:ALA417 4.9 44.7 1.0 CB A:ARG110 4.9 43.9 1.0 O A:ARG110 4.9 41.4 1.0 C B:GLU416 5.0 43.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Boxb Crystallized with Peg


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Boxb Crystallized with Peg within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl483 b:56.1 occ:1.00 NE C:ARG110 3.3 56.4 1.0 OE2 C:GLU172 3.6 49.1 1.0 NH2 C:ARG110 3.7 61.8 1.0 CZ C:ARG110 3.9 60.1 1.0 CD C:GLU172 4.1 48.8 1.0 CA C:ARG111 4.1 48.1 1.0 CD C:ARG110 4.2 53.5 1.0 N C:ARG111 4.3 47.9 1.0 CB C:ARG111 4.3 49.7 1.0 CG C:ARG110 4.3 50.2 1.0 OE1 C:GLU172 4.4 48.4 1.0 CG C:ARG111 4.5 54.1 1.0 CG2 C:VAL114 4.6 40.2 1.0 C C:ARG110 4.6 47.6 1.0 CB C:ARG110 4.7 49.1 1.0 O C:ARG110 4.8 46.5 1.0 CB C:VAL114 4.9 41.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Boxb Crystallized with Peg


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Boxb Crystallized with Peg within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl482 b:63.6 occ:1.00 NE D:ARG110 3.4 67.8 1.0 OE2 D:GLU172 3.7 60.0 1.0 NH2 D:ARG110 3.9 71.8 1.0 CA D:ARG111 3.9 58.7 1.0 CZ D:ARG110 4.1 71.0 1.0 N D:ARG111 4.1 59.3 1.0 CB D:ARG111 4.1 59.3 1.0 CD D:GLU172 4.2 60.4 1.0 CG D:ARG110 4.3 63.3 1.0 CD D:ARG110 4.3 66.2 1.0 CG D:ARG111 4.4 62.9 1.0 CG2 D:VAL114 4.4 52.7 1.0 C D:ARG110 4.5 59.8 1.0 OE1 D:GLU172 4.5 60.0 1.0 O D:ARG110 4.6 59.2 1.0 CB D:ARG110 4.7 61.8 1.0 CB D:VAL114 4.7 53.3 1.0

L.J.Rather, T.Weinert, U.Demmer, E.Bill, W.Ismail, G.Fuchs, U.Ermler. Structure and Mechanism of the Diiron Benzoyl-Coenzyme A Epoxidase Boxb. J.Biol.Chem. V. 286 29241 2011.
ISSN: ISSN 0021-9258
PubMed: 21632537
DOI: 10.1074/JBC.M111.236893