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Chlorine in PDB 6ttg: Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with LMD62

Enzymatic activity of Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with LMD62

All present enzymatic activity of Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with LMD62:
5.6.2.2;

Protein crystallography data

The structure of Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with LMD62, PDB code: 6ttg 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) 51.50 / 1.70
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 142.7, 55.36, 50.81, 90, 100.42, 90
R / Rfree (%) 18.6 / 21.1

Other elements in 6ttg:

The structure of Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with LMD62 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 LMD62 (pdb code 6ttg). 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 LMD62, PDB code: 6ttg:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6ttg

Go back to Chlorine Binding Sites List in 6ttg
Chlorine binding site 1 out of 6 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with LMD62


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 LMD62 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:41.9
occ:1.00
 CL2 A:NWK301 0.0 41.9 1.0
C10 A:NWK301 1.7 35.6 1.0
C9 A:NWK301 2.7 36.2 1.0
C11 A:NWK301 2.8 33.6 1.0
C12 A:NWK301 3.2 33.3 1.0
CL1 A:NWK301 3.3 43.1 1.0
ND2 A:ASN54 3.3 41.9 1.0
CG1 A:ILE175 3.8 29.7 1.0
C8 A:NWK301 3.9 35.2 1.0
N2 A:NWK301 3.9 31.9 1.0
CB A:ASN54 4.0 36.8 1.0
CG2 A:ILE51 4.0 32.4 1.0
CG A:ASN54 4.1 42.4 1.0
CD1 A:ILE175 4.1 30.5 1.0
CD1 A:ILE51 4.2 35.4 1.0
CD2 A:LEU103 4.5 35.1 1.0
CD1 A:ILE86 4.5 31.0 1.0
O A:ILE51 4.6 31.5 1.0
CA A:ILE51 4.7 31.9 1.0
O A:HOH451 4.8 52.7 1.0
CB A:ILE51 4.8 33.3 1.0
CB A:ILE175 5.0 28.6 1.0

Chlorine binding site 2 out of 6 in 6ttg

Go back to Chlorine Binding Sites List in 6ttg
Chlorine binding site 2 out of 6 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with LMD62


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 LMD62 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:43.1
occ:1.00
 CL1 A:NWK301 0.0 43.1 1.0
C9 A:NWK301 1.7 36.2 1.0
C10 A:NWK301 2.7 35.6 1.0
C8 A:NWK301 2.9 35.2 1.0
N1 A:NWK301 3.2 38.7 1.0
CL2 A:NWK301 3.3 41.9 1.0
C7 A:NWK301 3.5 36.5 1.0
CD1 A:ILE86 3.6 31.0 1.0
C11 A:NWK301 3.9 33.6 1.0
CG1 A:ILE86 3.9 30.1 1.0
CB A:ASN54 3.9 36.8 1.0
N2 A:NWK301 4.0 31.9 1.0
CG A:ASN54 4.0 42.4 1.0
ND2 A:ASN54 4.1 41.9 1.0
CG2 A:ILE102 4.2 34.0 1.0
C6 A:NWK301 4.3 42.1 1.0
OD1 A:ASN54 4.6 47.5 1.0
N A:NWK301 4.6 44.3 1.0
O A:HOH428 4.6 46.2 1.0
O A:NWK301 4.7 38.0 1.0
CG2 A:ILE86 5.0 30.0 1.0

Chlorine binding site 3 out of 6 in 6ttg

Go back to Chlorine Binding Sites List in 6ttg
Chlorine binding site 3 out of 6 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with LMD62


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 LMD62 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl307

b:45.8
occ:1.00
 NE A:ARG144 3.2 32.3 1.0
N A:VAL88 3.2 30.2 1.0
OD2 A:ASP89 3.3 59.9 1.0
CG2 A:VAL88 3.4 35.9 1.0
N A:ASP89 3.6 37.6 1.0
NH2 A:ARG144 3.8 34.5 1.0
ND2 A:ASN145 3.8 35.9 1.0
CA A:PRO87 3.8 31.1 1.0
CG A:ASP89 3.8 52.2 1.0
CZ A:ARG144 3.9 32.7 1.0
CD A:ARG144 3.9 31.1 1.0
CB A:PRO87 4.0 32.9 1.0
C A:PRO87 4.0 30.6 1.0
CA A:VAL88 4.1 33.1 1.0
C A:VAL88 4.2 35.3 1.0
CB A:ASP89 4.2 45.2 1.0
CB A:VAL88 4.3 34.8 1.0
CA A:ASP89 4.5 41.2 1.0
OD1 A:ASN145 4.5 37.4 1.0
OD1 A:ASP89 4.6 53.7 1.0
CG A:ASN145 4.6 36.0 1.0
CG A:ARG144 4.6 30.1 1.0
CG1 A:VAL88 4.9 33.5 1.0

Chlorine binding site 4 out of 6 in 6ttg

Go back to Chlorine Binding Sites List in 6ttg
Chlorine binding site 4 out of 6 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with LMD62


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 LMD62 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:54.6
occ:1.00
 CL2 B:NWK301 0.0 54.6 1.0
C10 B:NWK301 1.7 53.1 1.0
C9 B:NWK301 2.7 51.3 1.0
C11 B:NWK301 2.8 49.9 1.0
ND2 B:ASN54 2.9 43.5 1.0
C12 B:NWK301 3.2 47.4 1.0
CL1 B:NWK301 3.3 60.8 1.0
CG1 B:ILE175 3.6 34.4 1.0
CD1 B:ILE175 3.8 35.8 1.0
CG B:ASN54 3.8 39.8 1.0
CB B:ASN54 3.8 36.6 1.0
C8 B:NWK301 3.9 53.6 1.0
CD1 B:ILE51 3.9 28.2 1.0
N2 B:NWK301 3.9 48.6 1.0
CG2 B:ILE51 4.0 29.6 1.0
O B:ILE51 4.2 31.0 1.0
CA B:ILE51 4.5 30.2 1.0
CB B:ILE51 4.6 29.4 1.0
CB B:ILE175 4.6 31.0 1.0
CD1 B:ILE86 4.7 29.6 1.0
CD2 B:LEU103 4.8 36.0 1.0
CG1 B:ILE51 4.8 28.6 1.0
C B:ILE51 4.9 30.9 1.0
CG2 B:ILE175 4.9 33.2 1.0
OD1 B:ASN54 4.9 47.3 1.0

Chlorine binding site 5 out of 6 in 6ttg

Go back to Chlorine Binding Sites List in 6ttg
Chlorine binding site 5 out of 6 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with LMD62


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 LMD62 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:60.8
occ:1.00
 CL1 B:NWK301 0.0 60.8 1.0
C9 B:NWK301 1.7 51.3 1.0
C10 B:NWK301 2.8 53.1 1.0
C8 B:NWK301 2.8 53.6 1.0
N1 B:NWK301 2.9 56.3 1.0
C7 B:NWK301 3.3 55.8 1.0
CL2 B:NWK301 3.3 54.6 1.0
CD1 B:ILE86 3.5 29.6 1.0
CG1 B:ILE86 3.7 29.8 1.0
CB B:ASN54 3.7 36.6 1.0
CG B:ASN54 3.9 39.8 1.0
ND2 B:ASN54 3.9 43.5 1.0
C11 B:NWK301 3.9 49.9 1.0
N2 B:NWK301 3.9 48.6 1.0
C6 B:NWK301 4.0 56.9 1.0
O B:HOH423 4.2 45.8 1.0
N B:NWK301 4.4 57.1 1.0
O B:NWK301 4.4 58.5 1.0
OD1 B:ASN54 4.5 47.3 1.0
CG2 B:ILE102 4.6 37.2 1.0
CB B:ILE86 4.9 29.5 1.0
CG2 B:ILE86 4.9 30.2 1.0

Chlorine binding site 6 out of 6 in 6ttg

Go back to Chlorine Binding Sites List in 6ttg
Chlorine binding site 6 out of 6 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with LMD62


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 LMD62 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:52.9
occ:1.00
 N B:VAL88 2.9 33.4 1.0
NE B:ARG144 3.3 36.2 1.0
N B:ASP89 3.3 40.5 0.5
N B:ASP89 3.3 40.1 0.5
CG2 B:VAL88 3.3 36.5 1.0
CA B:VAL88 3.8 36.5 1.0
CA B:PRO87 3.8 33.9 1.0
C B:PRO87 3.9 33.7 1.0
C B:VAL88 3.9 38.6 1.0
CZ B:ARG144 4.0 37.0 1.0
NH2 B:ARG144 4.0 38.6 1.0
CD B:ARG144 4.0 32.9 1.0
ND2 B:ASN145 4.0 40.4 1.0
CB B:ASP89 4.1 42.8 0.5
CB B:VAL88 4.1 35.8 1.0
OD1 B:ASP89 4.1 42.6 0.5
CB B:ASP89 4.2 43.7 0.5
CA B:ASP89 4.2 43.1 0.5
CB B:PRO87 4.2 36.3 1.0
CA B:ASP89 4.2 43.9 0.5
CG B:ASP89 4.4 43.8 0.5
CG B:ARG144 4.8 34.0 1.0
CG1 B:VAL88 4.9 34.6 1.0
OD1 B:ASN145 4.9 41.8 1.0
CG B:ASN145 4.9 39.6 1.0

Reference:

M.Durcik, A.Nyerges, Z.Skok, T.Revesz, G.Draskovits, P.Szili, P.Tammela, M.Welin, R.Kimbung, D.Focht, J.Ilas, A.Zega, N.Zidar, D.Kikelj, C.Pal, L.Peterlin Masic, T.Tomasic. Structure-Based Design of Potent Dual Dna Gyrase and Topoisomerase IV Inhibitors with Broad Spectrum Antibacterial Activity To Be Published.
Page generated: Mon Jul 29 15:37:33 2024

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