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Chlorine in PDB 6yuu: Crystal Structure of M. Tuberculosis Inha Inhibited By SKTS1

Enzymatic activity of Crystal Structure of M. Tuberculosis Inha Inhibited By SKTS1

All present enzymatic activity of Crystal Structure of M. Tuberculosis Inha Inhibited By SKTS1:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of M. Tuberculosis Inha Inhibited By SKTS1, PDB code: 6yuu was solved by S.Eltschkner, J.Schiebel, J.Kehrein, T.A.Le, S.Davoodi, B.Merget, J.D.Weinrich, P.J.Tonge, B.Engels, C.A.Sotriffer, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.70 / 2.01
Space group P 64 2 2
Cell size a, b, c (Å), α, β, γ (°) 95.524, 95.524, 128.369, 90, 90, 120
R / Rfree (%) 13.7 / 17.8

Other elements in 6yuu:

The structure of Crystal Structure of M. Tuberculosis Inha Inhibited By SKTS1 also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of M. Tuberculosis Inha Inhibited By SKTS1 (pdb code 6yuu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of M. Tuberculosis Inha Inhibited By SKTS1, PDB code: 6yuu:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 6yuu

Go back to Chlorine Binding Sites List in 6yuu
Chlorine binding site 1 out of 5 in the Crystal Structure of M. Tuberculosis Inha Inhibited By SKTS1


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 M. Tuberculosis Inha Inhibited By SKTS1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:35.7
occ:1.00
 O A:HOH452 3.2 33.7 1.0
N A:MET232 3.5 35.5 1.0
NH2 A:ARG195 3.5 38.0 1.0
CE A:MET232 3.9 35.0 1.0
CB A:MET232 4.0 35.0 1.0
OD1 A:ASN231 4.1 39.5 1.0
CA A:MET232 4.3 35.7 1.0
CZ A:ARG195 4.4 39.8 1.0
C A:ASN231 4.4 36.6 1.0
CG A:MET232 4.4 33.4 1.0
NH1 A:ARG195 4.4 36.7 1.0
CA A:ASN231 4.5 36.2 1.0
N A:LYS233 4.6 35.5 1.0
C A:MET232 4.8 36.3 1.0
O A:TRP230 4.8 36.2 1.0
CG A:ASN231 5.0 37.9 1.0
SD A:MET232 5.0 35.5 1.0

Chlorine binding site 2 out of 5 in 6yuu

Go back to Chlorine Binding Sites List in 6yuu
Chlorine binding site 2 out of 5 in the Crystal Structure of M. Tuberculosis Inha Inhibited By SKTS1


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 M. Tuberculosis Inha Inhibited By SKTS1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:41.9
occ:1.00
 O A:HOH457 3.1 47.6 1.0
CA A:PRO237 3.8 34.5 1.0
CD A:LYS240 3.9 41.6 1.0
CB A:PRO237 3.9 33.8 1.0
CG A:PRO237 3.9 36.0 1.0
CD A:PRO237 3.9 37.0 1.0
N A:PRO237 4.0 35.7 1.0
CG2 A:THR236 4.1 41.1 1.0
C A:THR236 4.5 36.0 1.0
CB A:THR236 4.7 37.8 1.0
CG A:LYS240 4.8 36.4 1.0
O A:THR236 4.9 35.4 1.0
CE A:LYS240 4.9 46.6 1.0
NZ A:LYS240 4.9 52.1 1.0

Chlorine binding site 3 out of 5 in 6yuu

Go back to Chlorine Binding Sites List in 6yuu
Chlorine binding site 3 out of 5 in the Crystal Structure of M. Tuberculosis Inha Inhibited By SKTS1


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 M. Tuberculosis Inha Inhibited By SKTS1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:43.5
occ:1.00
 NH1 A:ARG77 3.2 37.4 1.0
N A:GLU62 3.4 37.8 1.0
CA A:LEU61 3.8 39.2 1.0
CB A:LEU61 4.0 41.0 1.0
CD A:ARG77 4.1 41.8 1.0
C A:LEU61 4.1 37.0 1.0
CB A:GLU62 4.1 42.5 1.0
O A:HOH625 4.2 50.5 1.0
CD2 A:LEU61 4.2 44.1 1.0
CZ A:ARG77 4.3 37.6 1.0
CA A:GLU62 4.4 38.1 1.0
NE A:ARG77 4.7 39.6 1.0
CG A:LEU61 4.7 42.4 1.0
O A:GLU62 4.7 37.6 1.0
O A:LEU60 4.7 40.1 1.0
CG A:ARG77 5.0 42.8 1.0

Chlorine binding site 4 out of 5 in 6yuu

Go back to Chlorine Binding Sites List in 6yuu
Chlorine binding site 4 out of 5 in the Crystal Structure of M. Tuberculosis Inha Inhibited By SKTS1


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 M. Tuberculosis Inha Inhibited By SKTS1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:45.2
occ:1.00
 OG A:SER73 3.0 38.5 1.0
O A:HOH625 3.2 50.5 1.0
O A:GLU69 3.5 42.2 1.0
CB A:SER73 3.8 41.8 1.0
CD2 A:HIS70 3.8 39.2 1.0
C A:GLU69 3.8 42.9 1.0
CA A:HIS70 3.9 40.0 1.0
N A:HIS70 4.0 39.6 1.0
O A:HOH501 4.2 44.1 1.0
CB A:GLU69 4.3 49.8 1.0
NE A:ARG77 4.5 39.6 1.0
CG A:HIS70 4.6 38.7 1.0
CA A:GLU69 4.7 46.3 1.0
NH2 A:ARG77 4.7 37.8 1.0
NE2 A:HIS70 4.8 38.0 1.0
CZ A:ARG77 4.8 37.6 1.0
CB A:HIS70 4.8 38.4 1.0
C A:HIS70 4.9 40.8 1.0
O A:HOH586 4.9 54.6 1.0
CD A:ARG77 5.0 41.8 1.0

Chlorine binding site 5 out of 5 in 6yuu

Go back to Chlorine Binding Sites List in 6yuu
Chlorine binding site 5 out of 5 in the Crystal Structure of M. Tuberculosis Inha Inhibited By SKTS1


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 M. Tuberculosis Inha Inhibited By SKTS1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl307

b:48.4
occ:1.00
 N A:ARG45 3.3 38.9 1.0
N A:LEU44 3.3 38.1 1.0
O A:ASP42 3.8 42.4 1.0
CB A:ARG45 3.8 45.7 1.0
CB A:LEU44 4.0 42.1 1.0
CA A:LEU44 4.0 37.9 1.0
C A:ARG43 4.0 39.5 1.0
C A:LEU44 4.1 37.4 1.0
CA A:ARG45 4.2 41.1 1.0
CA A:ARG43 4.3 39.9 1.0
C A:ASP42 4.8 40.5 1.0
CG A:LEU44 4.9 43.9 1.0
O A:ARG43 4.9 34.7 1.0

Reference:

S.Eltschkner, J.Kehrein, T.A.Le, S.Davoodi, B.Merget, S.Basak, J.D.Weinrich, J.Schiebel, P.J.Tonge, B.Engels, C.Sotriffer, C.Kisker. A Long Residence Time Enoyl-Reductase Inhibitor Explores An Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure. Acs Infect Dis. 2021.
ISSN: ESSN 2373-8227
PubMed: 33710875
DOI: 10.1021/ACSINFECDIS.0C00437
Page generated: Mon Jul 29 17:53:20 2024

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