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Chlorine in PDB 5ugs: Crystal Structure of M. Tuberculosis Inha Inhibited By PT501

Enzymatic activity of Crystal Structure of M. Tuberculosis Inha Inhibited By PT501

All present enzymatic activity of Crystal Structure of M. Tuberculosis Inha Inhibited By PT501:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of M. Tuberculosis Inha Inhibited By PT501, PDB code: 5ugs was solved by S.Eltschkner, A.Pschibul, L.A.Spagnuolo, W.Yu, P.J.Tonge, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.30 / 2.80
Space group P 21 2 21
Cell size a, b, c (Å), α, β, γ (°) 91.920, 130.359, 176.360, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 24.4

Other elements in 5ugs:

The structure of Crystal Structure of M. Tuberculosis Inha Inhibited By PT501 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 PT501 (pdb code 5ugs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT501, PDB code: 5ugs:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 5ugs

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Chlorine binding site 1 out of 10 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT501


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 PT501 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:42.8
occ:1.00
 O A:HOH403 3.3 28.5 1.0
N A:ILE105 3.3 36.5 1.0
N A:GLY204 3.4 43.2 1.0
CG1 A:ILE105 3.4 39.6 1.0
CA A:GLY104 3.8 36.0 1.0
ND2 A:ASN106 3.8 36.9 1.0
CA A:GLY204 4.0 45.5 1.0
C A:GLY104 4.0 36.0 1.0
CA A:VAL203 4.1 39.9 1.0
C A:VAL203 4.2 42.0 1.0
CG1 A:VAL203 4.3 41.1 1.0
CA A:ILE105 4.3 36.6 1.0
CB A:ILE105 4.3 38.2 1.0
O A:ILE202 4.3 34.6 1.0
O A:MET103 4.3 38.3 1.0
CD1 A:ILE105 4.4 41.4 1.0
N A:ASN106 4.5 35.2 1.0
CG2 A:ILE105 4.6 38.3 1.0
CG A:ASN106 4.7 36.4 1.0
CB A:VAL203 4.7 40.5 1.0
N A:GLY104 4.8 36.1 1.0
C A:ILE105 4.9 35.7 1.0
C A:MET103 4.9 35.8 1.0

Chlorine binding site 2 out of 10 in 5ugs

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Chlorine binding site 2 out of 10 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT501


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 PT501 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:43.5
occ:1.00
 NE A:ARG195 3.2 42.7 1.0
CE A:MET232 3.3 39.9 1.0
CG A:LYS233 3.6 42.7 1.0
CD A:ARG195 3.6 41.7 1.0
CD A:LYS233 3.9 44.7 1.0
CE A:LYS233 3.9 45.2 1.0
CB A:MET232 4.0 35.2 1.0
O A:HOH434 4.1 37.1 1.0
CZ A:ARG195 4.3 43.2 1.0
NH1 A:ARG195 4.4 43.7 1.0
CG A:ARG195 4.5 38.9 1.0
CG A:MET232 4.7 35.4 1.0
N A:LYS233 4.8 37.5 1.0
SD A:MET232 4.8 37.7 1.0
CA A:MET232 4.9 34.9 1.0
N A:MET232 5.0 34.4 1.0
C A:MET232 5.0 35.5 1.0

Chlorine binding site 3 out of 10 in 5ugs

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Chlorine binding site 3 out of 10 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT501


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 PT501 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:47.8
occ:1.00
 CA A:ARG43 3.4 46.0 1.0
C A:ARG43 3.4 45.4 1.0
N A:ARG45 3.5 49.1 1.0
N A:LEU46 3.6 49.5 1.0
CB A:ARG43 3.7 46.7 1.0
N A:LEU44 3.7 45.5 1.0
CB A:ARG45 3.8 53.3 1.0
O A:ARG43 3.9 45.4 1.0
CA A:ARG45 4.1 50.8 1.0
CB A:LEU46 4.2 48.2 1.0
C A:ARG45 4.3 50.1 1.0
C A:LEU44 4.4 47.2 1.0
NH1 A:ARG43 4.4 54.8 1.0
CD A:ARG43 4.5 50.2 1.0
CA A:LEU46 4.6 48.3 1.0
CA A:LEU44 4.6 45.9 1.0
CG A:ARG43 4.6 48.1 1.0
O A:ASP42 4.7 47.9 1.0
N A:ARG43 4.7 45.1 1.0
CG A:ARG45 4.8 55.1 1.0
CD A:ARG45 4.8 57.1 1.0

Chlorine binding site 4 out of 10 in 5ugs

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Chlorine binding site 4 out of 10 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT501


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 PT501 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:40.8
occ:1.00
 NH1 B:ARG77 3.2 43.3 1.0
N B:GLU62 3.4 38.6 1.0
CA B:LEU61 3.4 38.4 1.0
CD2 B:LEU61 3.5 40.2 1.0
CB B:LEU61 3.6 38.2 1.0
C B:LEU61 3.9 38.5 1.0
CD B:ARG77 4.1 43.3 1.0
CG B:LEU61 4.2 39.2 1.0
O B:LEU60 4.3 40.7 1.0
CZ B:ARG77 4.4 43.0 1.0
O B:HOH435 4.5 44.3 1.0
CA B:GLU62 4.5 38.7 1.0
CB B:GLU62 4.6 39.8 1.0
N B:LEU61 4.6 38.7 1.0
NE B:ARG77 4.7 42.3 1.0
O B:GLU62 4.8 39.6 1.0
C B:LEU60 4.9 40.1 1.0

Chlorine binding site 5 out of 10 in 5ugs

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Chlorine binding site 5 out of 10 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT501


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 PT501 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl303

b:38.1
occ:1.00
 CD G:LYS240 3.6 35.0 1.0
CG2 G:THR236 3.7 35.1 1.0
CG A:PRO251 3.9 37.2 1.0
CG G:PRO237 3.9 34.0 1.0
N G:PRO237 4.0 35.1 1.0
CA G:PRO237 4.1 33.5 1.0
NZ G:LYS240 4.1 35.6 1.0
CB A:PRO251 4.2 37.3 1.0
CD G:PRO237 4.2 34.9 1.0
CB G:PRO237 4.4 33.0 1.0
CE G:LYS240 4.5 34.9 1.0
C G:THR236 4.5 35.0 1.0
CB G:THR236 4.5 35.2 1.0
CG G:LYS240 4.7 35.1 1.0
O G:THR236 4.9 35.7 1.0

Chlorine binding site 6 out of 10 in 5ugs

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Chlorine binding site 6 out of 10 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT501


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 M. Tuberculosis Inha Inhibited By PT501 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl304

b:48.4
occ:1.00
 O G:ARG225 3.6 37.6 1.0
NH2 A:ARG177 3.7 34.9 1.0
CZ A:ARG177 3.8 35.0 1.0
CA G:PRO227 4.1 34.8 1.0
CG A:ARG177 4.2 32.5 1.0
O G:GLN224 4.2 44.1 1.0
NH1 A:ARG177 4.2 36.9 1.0
N G:PRO227 4.2 34.1 1.0
C G:ARG225 4.3 37.4 1.0
NE A:ARG177 4.3 33.8 1.0
CG G:PRO227 4.4 34.5 1.0
OE1 G:GLN267 4.5 37.6 1.0
C G:ALA226 4.5 34.2 1.0
O G:ALA226 4.6 35.6 1.0
O G:LEU269 4.6 48.7 1.0
CB G:PRO227 4.6 35.2 1.0
CD G:PRO227 4.6 33.7 1.0
CG G:GLN267 4.7 35.6 1.0
CD A:ARG177 4.8 32.7 1.0
CB A:ARG177 4.8 32.7 1.0
CA G:ARG225 4.9 39.0 1.0
CD G:GLN267 4.9 35.8 1.0

Chlorine binding site 7 out of 10 in 5ugs

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Chlorine binding site 7 out of 10 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT501


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 M. Tuberculosis Inha Inhibited By PT501 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl303

b:39.7
occ:1.00
 NH2 C:ARG195 2.8 46.7 1.0
CA C:SER200 3.6 42.1 1.0
SD C:MET199 3.6 42.0 1.0
N C:SER200 3.9 40.8 1.0
CB C:SER200 3.9 42.3 1.0
CZ C:ARG195 3.9 47.5 1.0
OE1 C:GLN214 4.2 40.2 1.0
C C:MET199 4.2 39.5 1.0
O C:MET199 4.3 40.2 1.0
NH1 C:ARG195 4.3 50.0 1.0
O C:GLU210 4.3 42.6 1.0
CG C:MET199 4.4 39.8 1.0
CD1 C:ILE215 4.4 37.5 1.0
CG C:GLU210 4.6 39.4 1.0
CB C:MET199 4.6 38.5 1.0
CD C:GLN214 4.8 39.6 1.0
C C:SER200 4.9 43.1 1.0
NE2 C:GLN214 4.9 40.0 1.0
CG C:ARG195 5.0 42.1 1.0

Chlorine binding site 8 out of 10 in 5ugs

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Chlorine binding site 8 out of 10 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT501


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 M. Tuberculosis Inha Inhibited By PT501 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl304

b:37.1
occ:1.00
 N C:GLU62 3.2 38.6 1.0
NH1 C:ARG77 3.2 43.1 1.0
CA C:LEU61 3.5 39.4 1.0
CB C:LEU61 3.8 39.5 1.0
C C:LEU61 3.8 38.5 1.0
CD2 C:LEU61 3.9 41.5 1.0
CB C:GLU62 4.2 39.1 1.0
CA C:GLU62 4.2 38.5 1.0
CD C:ARG77 4.3 43.3 1.0
CZ C:ARG77 4.4 42.7 1.0
O C:LEU60 4.4 42.1 1.0
CG C:LEU61 4.5 40.0 1.0
O C:GLU62 4.7 38.5 1.0
N C:LEU61 4.7 39.7 1.0
NE C:ARG77 4.8 42.7 1.0
C C:GLU62 5.0 38.6 1.0

Chlorine binding site 9 out of 10 in 5ugs

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Chlorine binding site 9 out of 10 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT501


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 M. Tuberculosis Inha Inhibited By PT501 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl305

b:36.7
occ:1.00
 CG C:PRO251 3.9 37.4 1.0
CB C:PRO251 4.0 37.1 1.0

Chlorine binding site 10 out of 10 in 5ugs

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Chlorine binding site 10 out of 10 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT501


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of M. Tuberculosis Inha Inhibited By PT501 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl303

b:41.7
occ:1.00
 O D:HOH408 2.7 23.0 1.0
N D:ASP150 3.0 32.8 1.0
O D:ALA191 3.0 29.1 1.0
CB D:ASP150 3.5 31.1 1.0
CB D:ALA190 3.7 29.8 1.0
C D:ALA191 3.8 30.6 1.0
C D:ALA190 3.8 30.6 1.0
CA D:ASP150 3.8 31.7 1.0
CA D:PHE149 3.9 32.2 1.0
C D:PHE149 3.9 32.7 1.0
CD1 D:PHE149 3.9 34.6 1.0
O D:ALA190 3.9 32.3 1.0
N D:ALA191 4.1 29.9 1.0
CA D:ALA190 4.1 29.8 1.0
CE1 D:PHE149 4.3 35.1 1.0
N D:GLY192 4.4 32.9 1.0
CG D:PHE149 4.4 33.6 1.0
NE1 D:TRP222 4.5 34.0 1.0
CZ2 D:TRP222 4.5 35.7 1.0
CA D:ALA191 4.5 30.0 1.0
O D:ASP148 4.6 32.0 1.0
CB D:ASP261 4.7 32.2 1.0
CA D:GLY192 4.7 33.7 1.0
CB D:PHE149 4.8 33.0 1.0
CD2 D:TYR259 4.8 28.8 1.0
CG D:ASP150 4.8 30.3 1.0
N D:PHE149 4.8 31.1 1.0
CE2 D:TRP222 4.9 35.3 1.0
OD2 D:ASP261 4.9 31.5 1.0

Reference:

L.A.Spagnuolo, S.Eltschkner, W.Yu, F.Daryaee, S.Davoodi, S.E.Knudson, E.K.Allen, J.Merino, A.Pschibul, B.Moree, N.Thivalapill, J.J.Truglio, J.Salafsky, R.A.Slayden, C.Kisker, P.J.Tonge. Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based Inha Inhibitors. J. Am. Chem. Soc. V. 139 3417 2017.
ISSN: ESSN 1520-5126
PubMed: 28151657
DOI: 10.1021/JACS.6B11148
Page generated: Fri Jul 26 18:05:19 2024

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