Chlorine in PDB 6tck: Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2

Enzymatic activity of Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2

All present enzymatic activity of Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2:
5.6.2.2;

Protein crystallography data

The structure of Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2, PDB code: 6tck was solved by M.Welin, R.Kimbung, D.Focht, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.59 / 1.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 143.594, 55.429, 50.976, 90.00, 101.00, 90.00
R / Rfree (%) 17.7 / 20

Other elements in 6tck:

The structure of Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2 also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2 (pdb code 6tck). 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 the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2, PDB code: 6tck:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6tck

Go back to Chlorine Binding Sites List in 6tck
Chlorine binding site 1 out of 6 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2


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 the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:29.8
occ:1.00
CL1 A:N1N301 0.0 29.8 1.0
C9 A:N1N301 1.8 25.8 1.0
C10 A:N1N301 2.8 24.6 1.0
C8 A:N1N301 3.0 24.9 1.0
N1 A:N1N301 3.2 25.9 1.0
CL A:N1N301 3.4 26.1 1.0
C7 A:N1N301 3.5 25.1 1.0
CD1 A:ILE86 3.5 21.6 1.0
CB A:ASN54 3.8 25.6 1.0
CG1 A:ILE86 3.8 21.4 1.0
CG A:ASN54 4.0 28.4 1.0
N2 A:N1N301 4.0 23.3 1.0
C11 A:N1N301 4.0 23.0 1.0
CG2 A:ILE102 4.1 24.4 1.0
O A:HOH428 4.3 39.6 1.0
C6 A:N1N301 4.3 25.0 1.0
OD1 A:ASN54 4.3 33.2 1.0
ND2 A:ASN54 4.4 29.8 1.0
N A:N1N301 4.6 27.4 1.0
O A:N1N301 4.7 25.5 1.0
CG2 A:ILE86 5.0 22.3 1.0
CB A:ILE86 5.0 21.5 1.0

Chlorine binding site 2 out of 6 in 6tck

Go back to Chlorine Binding Sites List in 6tck
Chlorine binding site 2 out of 6 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2


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 the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:26.1
occ:1.00
CL A:N1N301 0.0 26.1 1.0
C10 A:N1N301 1.8 24.6 1.0
C9 A:N1N301 2.9 25.8 1.0
C11 A:N1N301 2.9 23.0 1.0
C12 A:N1N301 3.4 22.7 1.0
CL1 A:N1N301 3.4 29.8 1.0
ND2 A:ASN54 3.6 29.8 1.0
CG1 A:ILE175 3.8 20.6 1.0
CB A:ASN54 3.9 25.6 1.0
N2 A:N1N301 4.0 23.3 1.0
C8 A:N1N301 4.0 24.9 1.0
CD1 A:ILE51 4.1 24.4 1.0
CG A:ASN54 4.1 28.4 1.0
CG2 A:ILE51 4.1 22.0 1.0
CD1 A:ILE175 4.1 22.1 1.0
O A:ILE51 4.4 23.6 1.0
CD2 A:LEU103 4.5 25.1 1.0
CD1 A:ILE86 4.5 21.6 1.0
CA A:ILE51 4.7 22.4 1.0
CB A:ILE51 4.8 22.1 1.0
CB A:ILE175 4.9 19.8 1.0

Chlorine binding site 3 out of 6 in 6tck

Go back to Chlorine Binding Sites List in 6tck
Chlorine binding site 3 out of 6 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2


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 the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:40.5
occ:1.00
NE A:ARG144 3.1 26.0 1.0
N A:VAL88 3.3 27.7 1.0
OD2 A:ASP89 3.3 51.2 1.0
CG2 A:VAL88 3.5 30.8 1.0
N A:ASP89 3.6 35.0 1.0
ND2 A:ASN145 3.7 30.2 1.0
NH2 A:ARG144 3.7 28.0 1.0
CZ A:ARG144 3.8 26.4 1.0
CD A:ARG144 3.9 24.5 1.0
CA A:PRO87 3.9 24.7 1.0
C A:PRO87 4.1 25.5 1.0
CG A:ASP89 4.1 47.3 1.0
CB A:PRO87 4.1 26.2 1.0
CA A:VAL88 4.1 29.0 1.0
CB A:ASP89 4.2 43.8 1.0
C A:VAL88 4.2 31.9 1.0
CB A:VAL88 4.4 29.2 1.0
CA A:ASP89 4.4 39.1 1.0
OD1 A:ASN145 4.4 31.2 1.0
CG A:ASN145 4.5 30.2 1.0
CG A:ARG144 4.6 24.8 1.0

Chlorine binding site 4 out of 6 in 6tck

Go back to Chlorine Binding Sites List in 6tck
Chlorine binding site 4 out of 6 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2


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 the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:30.2
occ:1.00
CL1 B:N1N301 0.0 30.2 1.0
C9 B:N1N301 1.8 25.8 1.0
C10 B:N1N301 2.8 25.6 1.0
C8 B:N1N301 3.0 25.7 1.0
N1 B:N1N301 3.2 25.0 1.0
CL B:N1N301 3.4 26.8 1.0
C7 B:N1N301 3.5 26.1 1.0
CD1 B:ILE86 3.6 22.2 1.0
CB B:ASN54 3.8 26.8 1.0
CG1 B:ILE86 3.8 22.4 1.0
CG B:ASN54 4.0 30.5 1.0
O B:HOH484 4.0 52.5 1.0
N2 B:N1N301 4.1 23.8 1.0
C11 B:N1N301 4.1 24.8 1.0
ND2 B:ASN54 4.1 33.5 1.0
C6 B:N1N301 4.3 24.4 1.0
O B:HOH440 4.3 34.5 1.0
CG2 B:ILE102 4.3 28.6 1.0
OD1 B:ASN54 4.5 36.7 1.0
N B:N1N301 4.6 25.8 1.0
O B:N1N301 4.7 25.8 1.0
CG2 B:ILE86 4.9 22.8 1.0
CB B:ILE86 5.0 21.9 1.0

Chlorine binding site 5 out of 6 in 6tck

Go back to Chlorine Binding Sites List in 6tck
Chlorine binding site 5 out of 6 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2


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 the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:26.8
occ:1.00
CL B:N1N301 0.0 26.8 1.0
C10 B:N1N301 1.8 25.6 1.0
C9 B:N1N301 2.8 25.8 1.0
C11 B:N1N301 2.9 24.8 1.0
CL1 B:N1N301 3.4 30.2 1.0
ND2 B:ASN54 3.4 33.5 1.0
C12 B:N1N301 3.4 24.7 1.0
CG1 B:ILE175 3.7 21.4 1.0
CB B:ASN54 3.8 26.8 1.0
N2 B:N1N301 4.0 23.8 1.0
C8 B:N1N301 4.0 25.7 1.0
CG B:ASN54 4.0 30.5 1.0
CD1 B:ILE175 4.1 23.3 1.0
CG2 B:ILE51 4.1 21.1 1.0
CD1 B:ILE51 4.1 22.6 1.0
O B:ILE51 4.3 23.0 1.0
CD1 B:ILE86 4.5 22.2 1.0
CA B:ILE51 4.7 22.3 1.0
CD2 B:LEU103 4.7 28.2 1.0
CB B:ILE51 4.8 21.4 1.0
CB B:ILE175 4.8 19.9 1.0
C B:ILE51 5.0 22.6 1.0

Chlorine binding site 6 out of 6 in 6tck

Go back to Chlorine Binding Sites List in 6tck
Chlorine binding site 6 out of 6 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2


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 the Atp Binding Domain of S. Aureus Gyrb Complexed with Uld-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:41.8
occ:1.00
OD2 B:ASP89 3.1 49.8 1.0
NE B:ARG144 3.2 27.7 1.0
N B:VAL88 3.2 26.9 1.0
CG2 B:VAL88 3.5 29.1 1.0
N B:ASP89 3.5 33.9 1.0
ND2 B:ASN145 3.8 32.3 1.0
NH2 B:ARG144 3.9 30.2 1.0
CG B:ASP89 3.9 46.4 1.0
CA B:PRO87 3.9 25.0 1.0
CZ B:ARG144 4.0 27.4 1.0
CD B:ARG144 4.0 25.2 1.0
CB B:ASP89 4.0 42.5 1.0
CA B:VAL88 4.1 28.7 1.0
C B:PRO87 4.1 25.4 1.0
C B:VAL88 4.1 31.6 1.0
CB B:PRO87 4.2 25.9 1.0
CA B:ASP89 4.3 38.4 1.0
CB B:VAL88 4.3 28.6 1.0
OD1 B:ASN145 4.6 33.5 1.0
CG B:ASN145 4.6 32.2 1.0
CG B:ARG144 4.7 25.4 1.0
OD1 B:ASP89 5.0 51.3 1.0

Reference:

A.Nyerges, T.Tomasic, M.Durcik, T.Revesz, P.Szili, G.Draskovits, F.Bogar, Z.Skok, N.Zidar, J.Ilas, A.Zega, D.Kikelj, L.Daruka, B.Kintses, B.Vasarhelyi, I.Foldesi, D.Kata, M.Welin, R.Kimbung, D.Focht, L.P.Masic, C.Pal. Rational Design of Balanced Dual-Targeting Antibiotics with Limited Resistance. Plos Biol. V. 18 00819 2020.
ISSN: ESSN 1545-7885
PubMed: 33017402
DOI: 10.1371/JOURNAL.PBIO.3000819
Page generated: Sat Dec 12 13:43:43 2020

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