Chlorine in PDB 6x3c: Crystal Structure of Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47)

The structure of Crystal Structure of Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47), PDB code: 6x3c was solved by H.A.Chaires, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.14 / 3.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.540, 105.620, 178.200, 90.00, 90.00, 90.00
R / Rfree (%)	23.4 / 26.6

The structure of Crystal Structure of Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47) also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Magnesium	(Mg)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47) (pdb code 6x3c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47), PDB code: 6x3c:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47)


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 Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:34.1 occ:0.72 H A:TYR57 2.6 62.2 1.0 O A:HOH407 3.0 34.1 1.0 HB3 A:LEU56 3.1 51.1 1.0 O A:HOH406 3.3 34.1 1.0 HA A:LEU56 3.4 48.5 1.0 N A:TYR57 3.4 62.0 1.0 HD22 A:LEU56 3.8 51.8 1.0 CB A:LEU56 3.9 52.9 1.0 CA A:LEU56 4.0 50.1 1.0 HA A:TYR57 4.0 60.4 1.0 C A:LEU56 4.2 48.7 1.0 CA A:TYR57 4.3 61.3 1.0 CD1 A:TYR57 4.5 66.5 1.0 CD2 A:LEU56 4.5 51.5 1.0 HB2 A:LEU56 4.6 51.1 1.0 CG A:TYR57 4.6 63.7 1.0 HD23 A:LEU56 4.6 51.8 1.0 HH12 E:ARG129 4.7 58.8 1.0 CE1 A:TYR57 4.7 68.8 1.0 HD1 A:TYR57 4.8 63.7 1.0 CD2 A:TYR57 4.8 63.5 1.0 CG A:LEU56 4.8 53.1 1.0 HD13 A:LEU56 4.9 53.2 1.0 CZ A:TYR57 4.9 68.3 1.0 CE2 A:TYR57 5.0 65.8 1.0 HH A:TYR59 5.0 56.4 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47)


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 Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl306 b:34.1 occ:0.82 O B:HOH414 2.5 34.1 1.0 H C:TYR57 3.0 59.5 1.0 HB3 C:LEU56 3.4 48.9 1.0 N C:TYR57 3.7 54.2 1.0 O C:HOH408 3.7 34.1 1.0 CD1 C:TYR57 3.9 54.3 1.0 HA C:TYR57 3.9 58.0 1.0 CE1 C:TYR57 3.9 55.3 1.0 HD1 C:TYR57 4.0 56.7 1.0 HA C:LEU56 4.1 49.0 1.0 HE1 C:TYR57 4.2 57.4 1.0 CG C:TYR57 4.2 53.5 1.0 HH12 B:ARG129 4.2 53.3 1.0 CA C:TYR57 4.3 53.8 1.0 CB C:LEU56 4.3 50.7 1.0 CZ C:TYR57 4.3 55.4 1.0 HH C:TYR59 4.3 60.5 1.0 HD22 C:LEU56 4.5 52.9 1.0 CD2 C:TYR57 4.5 53.5 1.0 CA C:LEU56 4.5 50.2 1.0 C C:LEU56 4.6 48.9 1.0 CE2 C:TYR57 4.6 54.5 1.0 OH C:TYR59 4.6 61.1 1.0 HB2 C:LEU56 4.8 48.9 1.0 NH1 B:ARG129 4.8 48.4 1.0 CB C:TYR57 4.8 53.2 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47)


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 Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl405 b:34.1 occ:0.80 O D:HOH506 2.6 34.1 1.0 HE1 D:TYR57 3.4 67.9 1.0 CE1 D:TYR57 3.6 70.8 1.0 HH D:TYR59 3.9 66.0 1.0 CD1 D:TYR57 3.9 68.5 1.0 HD1 D:TYR57 3.9 68.0 1.0 OD2 C:ASP44 4.2 64.1 1.0 CZ D:TYR57 4.2 69.6 1.0 OH D:TYR59 4.2 83.5 1.0 H D:TYR57 4.3 69.1 1.0 F13 D:O7S401 4.4 61.8 1.0 OH D:TYR57 4.6 72.5 1.0 HG2 C:PRO76 4.6 59.8 1.0 HA D:TYR57 4.7 69.0 1.0 CG D:TYR57 4.7 64.9 1.0 HB3 D:LEU56 4.8 59.6 1.0 N D:TYR57 5.0 61.5 1.0 HH12 C:ARG129 5.0 69.1 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47)


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 Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47) within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl308 b:34.1 occ:0.71 O E:HOH403 2.6 34.1 1.0 HE1 E:TYR57 3.6 61.0 1.0 CE1 E:TYR57 3.6 64.9 1.0 CD1 E:TYR57 3.9 63.7 1.0 CZ E:TYR57 4.0 62.8 1.0 OD2 F:ASP44 4.0 71.3 1.0 HD1 E:TYR57 4.1 60.8 1.0 H E:TYR57 4.3 60.3 1.0 HG2 F:PRO76 4.3 71.7 1.0 HH E:TYR59 4.4 67.3 1.0 OH E:TYR57 4.4 62.3 1.0 F13 E:O7S302 4.5 61.8 1.0 CG E:TYR57 4.5 60.5 1.0 HH12 F:ARG129 4.5 63.4 1.0 CE2 E:TYR57 4.6 60.1 1.0 HA E:TYR57 4.6 60.6 1.0 HH11 F:ARG129 4.7 63.4 1.0 OH E:TYR59 4.8 72.1 1.0 CD2 E:TYR57 4.8 58.7 1.0 HB3 E:LEU56 4.9 63.2 1.0 HG3 F:PRO76 4.9 71.7 1.0 NH1 F:ARG129 4.9 60.0 1.0 N E:TYR57 5.0 57.1 1.0 CG F:ASP44 5.0 67.8 1.0 HH E:TYR57 5.0 60.3 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47) within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl305 b:34.1 occ:0.81 O A:HOH405 2.5 34.1 1.0 H F:TYR57 3.0 69.3 1.0 HB3 F:LEU56 3.7 55.9 1.0 N F:TYR57 3.8 62.0 1.0 HA F:TYR57 3.9 68.5 1.0 CD1 F:TYR57 4.1 65.5 1.0 HA F:LEU56 4.2 56.1 1.0 CE1 F:TYR57 4.2 67.1 1.0 HD1 F:TYR57 4.2 67.6 1.0 HH F:TYR59 4.3 68.8 1.0 HE1 F:TYR57 4.4 67.7 1.0 CA F:TYR57 4.4 62.1 1.0 CG F:TYR57 4.4 63.0 1.0 CZ F:TYR57 4.6 66.0 1.0 CB F:LEU56 4.6 53.2 1.0 HD22 F:LEU56 4.6 59.5 1.0 CA F:LEU56 4.7 52.4 1.0 C F:LEU56 4.7 52.0 1.0 CD2 F:TYR57 4.8 62.1 1.0 OH F:TYR59 4.8 75.6 1.0 HH12 A:ARG129 4.8 57.9 1.0 CE2 F:TYR57 4.8 63.4 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Streptogramin A Acetyltransferase Vata From Staphylococcus Aureus in Complex with Streptogramin Analog F1037 (47) within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl306 b:34.1 occ:0.64 HZ3 F:LYS46 2.4 57.4 1.0 HH21 F:ARG129 2.7 61.5 1.0 HZ1 F:LYS46 2.9 57.4 1.0 NZ F:LYS46 3.0 58.5 1.0 HG21 E:THR79 3.1 70.7 1.0 NH2 F:ARG129 3.5 58.2 1.0 HE2 F:LYS46 3.6 58.1 1.0 HZ2 F:LYS46 3.6 57.4 1.0 HE F:ARG129 3.8 61.8 1.0 OD2 F:ASP130 3.9 64.3 1.0 CE F:LYS46 3.9 60.7 1.0 CG2 E:THR79 3.9 73.9 1.0 HG23 E:THR79 3.9 70.7 1.0 HH22 F:ARG129 3.9 61.5 1.0 HG22 E:THR79 4.2 70.7 1.0 HD3 F:LYS46 4.3 60.4 1.0 NE F:ARG129 4.4 59.0 1.0 CZ F:ARG129 4.4 59.1 1.0 HD11 E:LEU56 4.5 61.6 1.0 HE3 F:LYS46 4.6 58.1 1.0 HG1 E:THR79 4.6 68.8 1.0 CD F:LYS46 4.7 63.1 1.0 HE22 E:GLN54 4.7 59.5 1.0 CG F:ASP130 4.9 65.1 1.0

Q.Li, J.Pellegrino, D.J.Lee, A.A.Tran, H.A.Chaires, R.Wang, J.E.Park, K.Ji, D.Chow, N.Zhang, A.F.Brilot, J.T.Biel, G.Van Zundert, K.Borrelli, D.Shinabarger, C.Wolfe, B.Murray, M.P.Jacobson, E.Muhle, O.Chesneau, J.S.Fraser, I.B.Seiple. Synthetic Group A Streptogramin Antibiotics That Overcome Vat Resistance. Nature V. 586 145 2020.
ISSN: ESSN 1476-4687
PubMed: 32968273
DOI: 10.1038/S41586-020-2761-3