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Chlorine in PDB 4hus: Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1

Protein crystallography data

The structure of Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1, PDB code: 4hus was solved by P.J.Stogios, G.Minasov, E.Evdokimova, Z.Wawrzak, V.Yim, M.Krishnamoorthy, R.Di Leo, P.Courvalin, A.Savchenko, W.F.Anderson, Center For Structuralgenomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.39 / 2.36
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 93.308, 184.735, 98.567, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 22.8

Other elements in 4hus:

The structure of Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1 also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1 (pdb code 4hus). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1, PDB code: 4hus:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 4hus

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Chlorine binding site 1 out of 9 in the Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1


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 Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:65.5
occ:1.00
 N A:ASP118 3.4 23.5 1.0
CA A:GLY117 3.6 33.6 1.0
NZ A:LYS138 3.6 34.9 1.0
C A:GLY117 4.0 25.4 1.0
O A:HOH578 4.1 77.4 1.0
CG A:ASP118 4.1 31.7 1.0
OD2 A:ASP118 4.2 35.5 1.0
CB A:ASP118 4.2 23.5 1.0
CA A:ASP118 4.4 23.1 1.0
O A:HOH539 4.5 51.7 1.0
OD1 A:ASP118 4.5 30.3 1.0
CE A:LYS138 4.6 36.5 1.0
O A:HOH445 4.7 45.1 1.0
N A:GLY117 4.8 39.5 1.0
OE2 A:GLU120 4.8 51.1 1.0
O A:ASP118 4.9 30.4 1.0
O A:LYS116 4.9 57.6 1.0

Chlorine binding site 2 out of 9 in 4hus

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Chlorine binding site 2 out of 9 in the Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1


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 Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:96.2
occ:1.00
 O A:HOH518 3.0 48.0 1.0
NE A:ARG100 3.1 43.8 1.0
O A:HOH563 3.7 53.4 1.0
NH2 A:ARG100 3.8 47.4 1.0
CZ A:ARG100 3.9 44.2 1.0
CD A:ARG100 4.0 40.6 1.0
CB A:ARG100 4.8 37.5 1.0
OE2 A:GLU104 4.9 49.5 1.0

Chlorine binding site 3 out of 9 in 4hus

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Chlorine binding site 3 out of 9 in the Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1


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 Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl307

b:77.9
occ:1.00
 N A:LYS171 3.4 39.6 1.0
CB A:ARG170 4.0 47.7 1.0
CA A:ARG170 4.0 43.9 1.0
CB A:LYS171 4.1 47.1 1.0
C A:ARG170 4.2 38.7 1.0
CG A:LYS171 4.2 52.1 1.0
CA A:LYS171 4.3 42.2 1.0
O A:LYS171 4.4 37.3 1.0
CZ A:PHE168 4.5 45.0 1.0
O A:HOH524 4.6 55.3 1.0
CE2 A:PHE168 4.8 48.6 1.0
C A:LYS171 4.8 40.4 1.0

Chlorine binding site 4 out of 9 in 4hus

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Chlorine binding site 4 out of 9 in the Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1


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 Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl308

b:61.9
occ:1.00
 O A:HOH415 3.3 33.4 1.0
N A:GLU60 3.4 29.1 1.0
CA A:TYR59 3.9 31.0 1.0
CB A:GLU60 4.1 40.6 1.0
CG A:GLU60 4.2 49.2 1.0
C A:TYR59 4.2 28.1 1.0
O A:HIS58 4.3 28.9 1.0
O A:HOH582 4.3 69.1 1.0
O A:HOH453 4.3 45.6 1.0
CA A:GLU60 4.4 32.0 1.0
CB A:TYR59 4.5 31.7 1.0
CD1 A:TYR59 4.5 46.8 1.0
CD A:GLU60 5.0 61.0 1.0

Chlorine binding site 5 out of 9 in 4hus

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Chlorine binding site 5 out of 9 in the Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1


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 Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl304

b:80.4
occ:1.00
 O B:ILE139 3.7 29.9 1.0
O B:HOH529 3.7 48.2 1.0
N B:GLY122 3.7 25.2 1.0
CA B:GLY122 3.9 22.8 1.0
O B:GLU120 4.0 34.3 1.0
C B:ILE121 4.1 31.3 1.0
C B:GLU120 4.2 38.6 1.0
O B:HOH430 4.2 52.6 1.0
CB B:GLU120 4.2 44.3 1.0
O B:HOH510 4.3 56.6 1.0
C B:ILE139 4.4 29.7 1.0
OE1 B:GLU120 4.4 64.2 1.0
N B:ILE121 4.5 41.1 1.0
CA B:ILE121 4.5 35.7 1.0
O B:ILE121 4.6 32.8 1.0
N B:ILE139 4.8 34.0 1.0
CA B:GLY140 4.8 32.7 1.0
CA B:GLU120 4.9 40.6 1.0

Chlorine binding site 6 out of 9 in 4hus

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Chlorine binding site 6 out of 9 in the Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1


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 Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:85.4
occ:1.00
 O B:HOH478 3.2 64.4 1.0
N B:GLY176 3.5 47.4 1.0
CB B:SER174 3.5 44.2 1.0
OG B:SER174 3.7 47.8 1.0
N B:ASP175 4.1 38.6 1.0
CA B:GLY176 4.1 45.8 1.0
O B:HOH461 4.2 47.9 1.0
C B:SER174 4.5 33.2 1.0
C B:ASP175 4.6 46.8 1.0
CA B:SER174 4.6 38.2 1.0
CA B:ASP175 4.7 43.0 1.0
CB B:ASP175 4.8 51.1 1.0

Chlorine binding site 7 out of 9 in 4hus

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Chlorine binding site 7 out of 9 in the Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl306

b:83.8
occ:1.00
 NZ B:LYS46 3.3 51.5 1.0
NH2 B:ARG47 3.5 76.7 1.0
C2 A:EDO311 3.6 72.3 1.0
O B:HOH554 3.7 74.1 1.0
CD B:LYS46 3.7 40.4 1.0
O2 A:EDO311 3.8 74.9 1.0
O A:HOH460 3.9 62.0 1.0
CE B:LYS46 4.0 43.1 1.0
CZ B:ARG47 4.6 72.2 1.0
NH1 B:ARG129 4.7 48.0 1.0
O A:HOH420 4.7 34.0 1.0
NH1 B:ARG47 4.7 69.7 1.0
C1 A:EDO311 4.8 69.3 1.0
O B:HOH473 4.8 57.1 1.0

Chlorine binding site 8 out of 9 in 4hus

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Chlorine binding site 8 out of 9 in the Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl303

b:77.3
occ:1.00
 O B:HOH501 3.1 30.4 0.5
NH2 C:ARG47 3.3 82.6 1.0
NZ C:LYS46 3.7 48.7 1.0
CD C:LYS46 4.0 41.9 1.0
O C:HOH581 4.0 68.6 1.0
O B:HOH554 4.1 74.1 1.0
CE C:LYS46 4.3 43.4 1.0
CZ C:ARG47 4.4 81.1 1.0
NH1 C:ARG47 4.7 75.5 1.0
O B:HOH475 4.9 46.2 1.0
O B:HOH444 5.0 34.3 0.5

Chlorine binding site 9 out of 9 in 4hus

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Chlorine binding site 9 out of 9 in the Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Streptogramin Group A Antibiotic Acetyltransferase Vata From Staphylococcus Aureus in Complex with Virginiamycin M1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl304

b:88.6
occ:1.00
 NH1 C:ARG100 2.8 57.7 1.0
O C:HOH619 3.4 66.0 1.0
O C:HOH543 3.6 41.4 1.0
CZ C:ARG100 3.9 52.6 1.0
NH2 C:ARG100 4.4 47.7 1.0
NE C:ARG100 4.9 52.3 1.0

Reference:

P.J.Stogios, M.L.Kuhn, E.Evdokimova, P.Courvalin, W.F.Anderson, A.Savchenko. Potential For Reduction of Streptogramin A Resistance Revealed By Structural Analysis of Acetyltransferase Vata. Antimicrob.Agents Chemother. V. 58 7083 2014.
ISSN: ISSN 0066-4804
PubMed: 25223995
DOI: 10.1128/AAC.03743-14
Page generated: Sun Jul 21 16:07:47 2024

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