Fluorine 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:

Magnesium	(Mg)	2 atoms
Chlorine	(Cl)	6 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 6 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine 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 Fluorine with other atoms in the F 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:F302 b:61.8 occ:1.00 F13 A:O7S302 0.0 61.8 1.0 C12 A:O7S302 1.3 54.3 1.0 H20 A:O7S302 1.9 64.7 1.0 C11 A:O7S302 2.4 50.7 1.0 C14 A:O7S302 2.4 57.3 1.0 H22 A:O7S302 2.6 68.3 1.0 H14 A:O7S302 2.6 99.6 1.0 H19 A:O7S302 2.6 60.4 1.0 H1 A:O7S302 2.8 77.8 1.0 C10 A:O7S302 3.0 65.2 1.0 C15 A:O7S302 3.0 50.4 1.0 N16 A:O7S302 3.1 40.3 1.0 H18 A:O7S302 3.3 60.4 1.0 H21 A:O7S302 3.3 68.3 1.0 HE1 A:TYR57 3.4 65.7 1.0 C08 A:O7S302 3.4 83.4 1.0 HH A:TYR59 3.5 56.4 1.0 C09 A:O7S302 3.6 75.5 1.0 H15 A:O7S302 3.6 99.6 1.0 H36 A:O7S302 3.7 45.2 1.0 C07 A:O7S302 3.8 76.7 1.0 OD2 E:ASP44 3.8 48.4 1.0 O A:HOH407 3.8 34.1 1.0 OH A:TYR59 4.0 62.2 1.0 HD1 A:TYR57 4.0 63.7 1.0 H35 A:O7S302 4.0 45.2 1.0 CE1 A:TYR57 4.2 68.8 1.0 O19 A:O7S302 4.3 91.1 1.0 O20 A:O7S302 4.3 75.6 1.0 C17 A:O7S302 4.3 68.7 1.0 H17 A:O7S302 4.3 90.2 1.0 H16 A:O7S302 4.4 99.6 1.0 C37 A:O7S302 4.4 38.0 1.0 H24 A:O7S302 4.4 90.3 1.0 CD1 A:TYR57 4.5 66.5 1.0 HD11 A:LEU98 4.7 46.8 1.0 CG E:ASP44 4.7 51.0 1.0 HD13 A:LEU98 4.8 46.8 1.0 HD12 E:LEU23 4.9 53.6 1.0 C18 A:O7S302 4.9 0.6 1.0 C06 A:O7S302 5.0 36.4 1.0

Fluorine 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 Fluorine with other atoms in the F 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 B:F302 b:61.8 occ:1.00 F13 B:O7S302 0.0 61.8 1.0 C12 B:O7S302 1.3 54.3 1.0 H20 B:O7S302 1.9 64.7 1.0 C14 B:O7S302 2.4 57.3 1.0 C11 B:O7S302 2.4 50.7 1.0 H22 B:O7S302 2.5 68.3 1.0 H19 B:O7S302 2.6 60.4 1.0 H14 B:O7S302 2.7 99.6 1.0 H1 B:O7S302 2.8 77.8 1.0 C10 B:O7S302 3.0 65.2 1.0 C15 B:O7S302 3.1 50.4 1.0 O1 B:PO4305 3.2 34.1 0.5 N16 B:O7S302 3.2 40.3 1.0 H21 B:O7S302 3.3 68.3 1.0 H18 B:O7S302 3.3 60.4 1.0 HE1 B:TYR57 3.5 58.2 1.0 O D:HOH501 3.5 34.1 0.9 HH B:TYR59 3.5 49.2 1.0 OD2 D:ASP44 3.6 60.0 1.0 C08 B:O7S302 3.6 83.4 1.0 C09 B:O7S302 3.7 75.5 1.0 H15 B:O7S302 3.9 99.6 1.0 H36 B:O7S302 3.9 45.2 1.0 C07 B:O7S302 4.0 76.7 1.0 OH B:TYR59 4.0 57.4 1.0 HD1 B:TYR57 4.0 57.4 1.0 O20 B:O7S302 4.2 75.6 1.0 CE1 B:TYR57 4.3 63.8 1.0 H24 B:O7S302 4.3 90.3 1.0 O19 B:O7S302 4.3 91.1 1.0 H35 B:O7S302 4.3 45.2 1.0 H16 B:O7S302 4.4 99.6 1.0 HD12 D:LEU23 4.5 42.7 1.0 C17 B:O7S302 4.5 68.7 1.0 P B:PO4305 4.5 34.1 0.5 H17 B:O7S302 4.5 90.2 1.0 CD1 B:TYR57 4.5 61.5 1.0 CG D:ASP44 4.6 59.7 1.0 C37 B:O7S302 4.6 38.0 1.0 HD11 B:LEU98 4.7 37.5 1.0 O2 B:PO4305 4.7 34.1 0.5 HD13 B:LEU98 5.0 37.5 1.0 C18 B:O7S302 5.0 0.6 1.0

Fluorine 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 Fluorine with other atoms in the F 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 C:F302 b:61.8 occ:1.00 F13 C:O7S302 0.0 61.8 1.0 C12 C:O7S302 1.3 54.3 1.0 H20 C:O7S302 1.9 64.7 1.0 C14 C:O7S302 2.4 57.3 1.0 C11 C:O7S302 2.4 50.7 1.0 H22 C:O7S302 2.6 68.3 1.0 H19 C:O7S302 2.6 60.4 1.0 H14 C:O7S302 2.6 99.6 1.0 H1 C:O7S302 2.8 77.8 1.0 C10 C:O7S302 3.0 65.2 1.0 C15 C:O7S302 3.0 50.4 1.0 N16 C:O7S302 3.2 40.3 1.0 H21 C:O7S302 3.3 68.3 1.0 H18 C:O7S302 3.3 60.4 1.0 HH C:TYR59 3.3 60.5 1.0 O B:HOH414 3.5 34.1 1.0 OD2 B:ASP44 3.5 52.7 1.0 C08 C:O7S302 3.5 83.4 1.0 HE1 C:TYR57 3.6 57.4 1.0 C09 C:O7S302 3.7 75.5 1.0 OH C:TYR59 3.7 61.1 1.0 H15 C:O7S302 3.8 99.6 1.0 H36 C:O7S302 3.9 45.2 1.0 C07 C:O7S302 3.9 76.7 1.0 HD1 C:TYR57 4.1 56.7 1.0 O19 C:O7S302 4.2 91.1 1.0 O20 C:O7S302 4.2 75.6 1.0 H24 C:O7S302 4.3 90.3 1.0 H35 C:O7S302 4.3 45.2 1.0 CG B:ASP44 4.4 50.8 1.0 CE1 C:TYR57 4.4 55.3 1.0 H16 C:O7S302 4.4 99.6 1.0 C17 C:O7S302 4.4 68.7 1.0 H17 C:O7S302 4.5 90.2 1.0 HD12 B:LEU23 4.6 41.2 1.0 CD1 C:TYR57 4.6 54.3 1.0 C37 C:O7S302 4.6 38.0 1.0 HD11 C:LEU98 4.7 46.1 1.0 OD1 B:ASP44 4.9 49.0 1.0 CZ C:TYR59 4.9 60.9 1.0 HD13 C:LEU98 4.9 46.1 1.0 C18 C:O7S302 4.9 0.6 1.0

Fluorine 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 Fluorine with other atoms in the F 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 D:F401 b:61.8 occ:1.00 F13 D:O7S401 0.0 61.8 1.0 C12 D:O7S401 1.3 54.3 1.0 H20 D:O7S401 1.9 64.7 1.0 C11 D:O7S401 2.4 50.7 1.0 C14 D:O7S401 2.4 57.3 1.0 H22 D:O7S401 2.6 68.3 1.0 H14 D:O7S401 2.6 99.6 1.0 H19 D:O7S401 2.6 60.4 1.0 H1 D:O7S401 2.8 77.8 1.0 C10 D:O7S401 3.0 65.2 1.0 C15 D:O7S401 3.0 50.4 1.0 N16 D:O7S401 3.1 40.3 1.0 H18 D:O7S401 3.3 60.4 1.0 H21 D:O7S401 3.3 68.3 1.0 HH D:TYR59 3.3 66.0 1.0 OD2 C:ASP44 3.4 64.1 1.0 C08 D:O7S401 3.5 83.4 1.0 HE1 D:TYR57 3.6 67.9 1.0 C09 D:O7S401 3.6 75.5 1.0 H15 D:O7S401 3.7 99.6 1.0 OH D:TYR59 3.7 83.5 1.0 H36 D:O7S401 3.8 45.2 1.0 C07 D:O7S401 3.8 76.7 1.0 HD1 D:TYR57 4.1 68.0 1.0 O19 D:O7S401 4.2 91.1 1.0 O20 D:O7S401 4.2 75.6 1.0 H35 D:O7S401 4.3 45.2 1.0 H24 D:O7S401 4.3 90.3 1.0 HD12 C:LEU23 4.3 57.6 1.0 CE1 D:TYR57 4.4 70.8 1.0 H16 D:O7S401 4.4 99.6 1.0 C17 D:O7S401 4.4 68.7 1.0 H17 D:O7S401 4.4 90.2 1.0 CL D:CL405 4.4 34.1 0.8 CG C:ASP44 4.5 63.5 1.0 C37 D:O7S401 4.5 38.0 1.0 HD11 D:LEU98 4.5 57.5 1.0 CD1 D:TYR57 4.6 68.5 1.0 HD13 D:LEU98 4.8 57.5 1.0 C18 D:O7S401 4.9 0.6 1.0 CZ D:TYR59 4.9 81.5 1.0

Fluorine 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 Fluorine with other atoms in the F 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 E:F302 b:61.8 occ:1.00 F13 E:O7S302 0.0 61.8 1.0 C12 E:O7S302 1.3 54.3 1.0 H20 E:O7S302 1.9 64.7 1.0 C14 E:O7S302 2.4 57.3 1.0 C11 E:O7S302 2.4 50.7 1.0 H22 E:O7S302 2.6 68.3 1.0 H19 E:O7S302 2.6 60.4 1.0 H14 E:O7S302 2.7 99.6 1.0 H1 E:O7S302 2.7 77.8 1.0 C10 E:O7S302 3.0 65.2 1.0 C15 E:O7S302 3.0 50.4 1.0 N16 E:O7S302 3.1 40.3 1.0 H21 E:O7S302 3.3 68.3 1.0 H18 E:O7S302 3.3 60.4 1.0 HH E:TYR59 3.5 67.3 1.0 OD2 F:ASP44 3.5 71.3 1.0 HE1 E:TYR57 3.6 61.0 1.0 C08 E:O7S302 3.6 83.4 1.0 C09 E:O7S302 3.6 75.5 1.0 H15 E:O7S302 3.8 99.6 1.0 H36 E:O7S302 3.9 45.2 1.0 C07 E:O7S302 3.9 76.7 1.0 OH E:TYR59 4.0 72.1 1.0 HD1 E:TYR57 4.0 60.8 1.0 O20 E:O7S302 4.2 75.6 1.0 H35 E:O7S302 4.3 45.2 1.0 O19 E:O7S302 4.3 91.1 1.0 H24 E:O7S302 4.3 90.3 1.0 CE1 E:TYR57 4.3 64.9 1.0 C17 E:O7S302 4.4 68.7 1.0 H16 E:O7S302 4.4 99.6 1.0 CG F:ASP44 4.4 67.8 1.0 H17 E:O7S302 4.4 90.2 1.0 CL E:CL308 4.5 34.1 0.7 CD1 E:TYR57 4.6 63.7 1.0 C37 E:O7S302 4.6 38.0 1.0 HD11 E:LEU98 4.6 58.4 1.0 HD12 F:LEU23 4.6 59.2 1.0 C18 E:O7S302 4.9 0.6 1.0 OD1 F:ASP44 4.9 68.9 1.0 HD13 E:LEU98 4.9 58.4 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F302 b:61.8 occ:1.00 F13 F:O7S302 0.0 61.8 1.0 C12 F:O7S302 1.3 54.3 1.0 H20 F:O7S302 1.9 64.7 1.0 C11 F:O7S302 2.4 50.7 1.0 C14 F:O7S302 2.4 57.3 1.0 H22 F:O7S302 2.6 68.3 1.0 H19 F:O7S302 2.6 60.4 1.0 H14 F:O7S302 2.6 99.6 1.0 H1 F:O7S302 2.8 77.8 1.0 C10 F:O7S302 3.0 65.2 1.0 C15 F:O7S302 3.0 50.4 1.0 N16 F:O7S302 3.1 40.3 1.0 H18 F:O7S302 3.3 60.4 1.0 H21 F:O7S302 3.3 68.3 1.0 HE1 F:TYR57 3.4 67.7 1.0 HH F:TYR59 3.5 68.8 1.0 C08 F:O7S302 3.5 83.4 1.0 C09 F:O7S302 3.6 75.5 1.0 OD2 A:ASP44 3.6 60.9 1.0 H15 F:O7S302 3.7 99.6 1.0 H36 F:O7S302 3.8 45.2 1.0 C07 F:O7S302 3.8 76.7 1.0 OH F:TYR59 3.9 75.6 1.0 O A:HOH405 4.0 34.1 1.0 HD1 F:TYR57 4.1 67.6 1.0 H35 F:O7S302 4.1 45.2 1.0 CE1 F:TYR57 4.2 67.1 1.0 O19 F:O7S302 4.3 91.1 1.0 O20 F:O7S302 4.3 75.6 1.0 C17 F:O7S302 4.4 68.7 1.0 H17 F:O7S302 4.4 90.2 1.0 H24 F:O7S302 4.4 90.3 1.0 H16 F:O7S302 4.4 99.6 1.0 C37 F:O7S302 4.5 38.0 1.0 HD12 A:LEU23 4.5 35.2 1.0 CD1 F:TYR57 4.6 65.5 1.0 CG A:ASP44 4.6 60.5 1.0 HD11 F:LEU98 4.7 45.9 1.0 HD13 F:LEU98 4.8 45.9 1.0 C18 F:O7S302 4.9 0.6 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