Chlorine in PDB 3fla: Rifr - Type II Thioesterase From Rifamycin Nrps/Pks Biosynthetic Pathway - Form 1

The structure of Rifr - Type II Thioesterase From Rifamycin Nrps/Pks Biosynthetic Pathway - Form 1, PDB code: 3fla was solved by J.L.Smith, D.L.Akey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.507, 94.648, 63.174, 90.00, 90.55, 90.00
R / Rfree (%)	17.2 / 20.2

The binding sites of Chlorine atom in the Rifr - Type II Thioesterase From Rifamycin Nrps/Pks Biosynthetic Pathway - Form 1 (pdb code 3fla). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Rifr - Type II Thioesterase From Rifamycin Nrps/Pks Biosynthetic Pathway - Form 1, PDB code: 3fla:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Rifr - Type II Thioesterase From Rifamycin Nrps/Pks Biosynthetic Pathway - Form 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rifr - Type II Thioesterase From Rifamycin Nrps/Pks Biosynthetic Pathway - Form 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl268 b:22.6 occ:1.00 OG A:SER94 2.9 15.7 1.0 O A:HOH414 3.0 20.3 1.0 N A:MSE95 3.2 9.4 1.0 N A:ALA29 3.2 14.1 1.0 CB A:SER94 3.3 11.9 1.0 CB A:ALA29 3.5 20.3 1.0 CB A:MSE95 3.5 15.1 1.0 O A:HOH481 3.6 15.9 1.0 CA A:MSE95 3.9 13.4 1.0 CA A:ALA29 4.0 14.6 1.0 O A:HOH463 4.1 21.5 1.0 CA A:HIS28 4.2 11.7 1.0 CB A:HIS28 4.2 14.0 1.0 C A:HIS28 4.2 12.6 1.0 C A:SER94 4.2 10.9 1.0 CG1 A:VAL177 4.3 16.7 0.5 CA A:SER94 4.3 11.1 1.0 CG1 A:VAL177 4.4 13.6 0.5 O A:HOH420 4.5 14.9 1.0 CG2 A:VAL177 4.6 15.3 0.5 CG A:MSE95 4.9 19.2 1.0 NE2 A:HIS228 4.9 18.6 1.0 CB A:VAL177 5.0 16.1 0.5 CG2 A:VAL177 5.0 15.7 0.5

Chlorine binding site 2 out of 2 in the Rifr - Type II Thioesterase From Rifamycin Nrps/Pks Biosynthetic Pathway - Form 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Rifr - Type II Thioesterase From Rifamycin Nrps/Pks Biosynthetic Pathway - Form 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl268 b:23.8 occ:1.00 OG B:SER94 2.9 16.2 1.0 O B:HOH450 3.0 21.2 1.0 N B:MSE95 3.2 9.4 1.0 N B:ALA29 3.3 13.6 1.0 CB B:SER94 3.3 12.9 1.0 O B:HOH479 3.4 20.5 1.0 CB B:ALA29 3.5 19.9 1.0 CB B:MSE95 3.6 13.5 1.0 CA B:MSE95 3.9 14.3 1.0 O B:HOH380 4.0 24.7 1.0 CA B:ALA29 4.0 14.5 1.0 CB B:HIS28 4.2 13.2 1.0 C B:SER94 4.2 11.0 1.0 CA B:HIS28 4.2 12.9 1.0 C B:HIS28 4.2 11.3 1.0 CG1 B:VAL177 4.2 16.6 0.5 CG1 B:VAL177 4.3 13.7 0.5 CA B:SER94 4.4 10.1 1.0 O B:HOH492 4.5 15.6 1.0 CG2 B:VAL177 4.7 16.8 0.5 CG2 B:VAL177 4.9 17.6 0.5 CB B:VAL177 4.9 16.8 0.5 CG B:MSE95 4.9 16.2 1.0 NE2 B:HIS228 4.9 17.6 1.0 CB B:VAL177 5.0 17.1 0.5

H.B.Claxton, D.L.Akey, M.K.Silver, S.J.Admiraal, J.L.Smith. Structure and Functional Analysis of Rifr, the Type II Thioesterase From the Rifamycin Biosynthetic Pathway. J.Biol.Chem. V. 284 5021 2009.
ISSN: ISSN 0021-9258
PubMed: 19103602
DOI: 10.1074/JBC.M808604200