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Chlorine in PDB 5nrq: Mtb Tmk Crystal Structure in Complex with Compound 33

Enzymatic activity of Mtb Tmk Crystal Structure in Complex with Compound 33

All present enzymatic activity of Mtb Tmk Crystal Structure in Complex with Compound 33:
2.7.4.9;

Protein crystallography data

The structure of Mtb Tmk Crystal Structure in Complex with Compound 33, PDB code: 5nrq was solved by R.Merceron, L.Song, H.Munier-Lehmann, S.Van Calenbergh, S.Savvides, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.93 / 2.10
Space group P 32
Cell size a, b, c (Å), α, β, γ (°) 73.850, 73.850, 72.350, 90.00, 90.00, 120.00
R / Rfree (%) 17.8 / 21

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Mtb Tmk Crystal Structure in Complex with Compound 33 (pdb code 5nrq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Mtb Tmk Crystal Structure in Complex with Compound 33, PDB code: 5nrq:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 5nrq

Go back to Chlorine Binding Sites List in 5nrq
Chlorine binding site 1 out of 6 in the Mtb Tmk Crystal Structure in Complex with Compound 33


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mtb Tmk Crystal Structure in Complex with Compound 33 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:61.6
occ:1.00
 CL A:ZUI301 0.0 61.6 1.0
C15 A:ZUI301 1.7 62.5 1.0
C16 A:ZUI301 2.7 61.8 1.0
C14 A:ZUI301 2.7 62.4 1.0
H17 A:ZUI301 2.8 74.1 0.0
H16 A:ZUI301 2.8 74.8 0.0
H6 A:ZUI301 3.4 45.9 0.0
H8 A:ZUI301 3.5 47.1 0.0
O A:HOH431 3.6 43.7 1.0
O1 A:ZUI301 3.7 37.1 1.0
CD A:ARG107 3.8 48.3 1.0
O A:HOH445 3.9 59.2 1.0
C11 A:ZUI301 4.0 60.6 1.0
C13 A:ZUI301 4.0 62.3 1.0
H5 A:ZUI301 4.1 45.5 0.0
C4 A:ZUI301 4.2 38.3 1.0
C5 A:ZUI301 4.2 39.3 1.0
NH1 A:ARG107 4.2 50.3 1.0
H9 A:ZUI301 4.2 47.1 0.0
C12 A:ZUI301 4.5 61.4 1.0
CE2 A:PHE70 4.5 40.4 1.0
CB A:TYR103 4.5 37.4 1.0
NE A:ARG107 4.5 51.0 1.0
CD2 A:LEU52 4.6 48.2 1.0
H18 A:ZUI301 4.7 62.3 0.0
CZ A:ARG107 4.7 50.1 1.0
C3 A:ZUI301 4.7 37.9 1.0
C20 A:ZUI301 4.8 37.2 1.0
CB A:MET66 4.8 42.1 1.0
CG A:ARG107 4.8 47.8 1.0
H15 A:ZUI301 4.8 74.7 0.0
CD2 A:TYR103 4.9 37.3 1.0
CE A:MET66 4.9 45.2 1.0
CG A:TYR103 5.0 36.0 1.0

Chlorine binding site 2 out of 6 in 5nrq

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Chlorine binding site 2 out of 6 in the Mtb Tmk Crystal Structure in Complex with Compound 33


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mtb Tmk Crystal Structure in Complex with Compound 33 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:43.3
occ:1.00
 O A:HOH442 2.9 41.3 1.0
N A:GLY12 3.3 40.3 1.0
N A:GLY10 3.3 42.3 1.0
N A:LYS13 3.3 27.9 1.0
N A:ALA11 3.5 39.4 1.0
NZ A:LYS13 3.6 38.5 1.0
CE A:LYS13 3.8 35.7 1.0
CA A:GLY10 3.9 41.7 1.0
O A:VAL8 3.9 36.0 1.0
CB A:LYS13 3.9 30.8 1.0
CG A:LYS13 4.0 33.1 1.0
C A:GLY10 4.0 40.9 1.0
CA A:GLY12 4.0 36.1 1.0
O A:HOH430 4.1 45.7 1.0
C A:ASP9 4.1 43.5 1.0
C A:GLY12 4.2 31.2 1.0
CA A:ASP9 4.2 44.5 1.0
CA A:LYS13 4.2 28.3 1.0
C A:ALA11 4.2 39.3 1.0
CA A:ALA11 4.3 38.6 1.0
O A:HOH416 4.5 68.9 1.0
CD A:LYS13 4.5 33.8 1.0
CB A:ALA11 4.6 36.0 1.0
N A:ARG14 4.8 33.3 1.0
C A:VAL8 4.8 36.3 1.0
O A:GLY10 4.9 40.4 1.0
N A:ASP9 5.0 40.6 1.0

Chlorine binding site 3 out of 6 in 5nrq

Go back to Chlorine Binding Sites List in 5nrq
Chlorine binding site 3 out of 6 in the Mtb Tmk Crystal Structure in Complex with Compound 33


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mtb Tmk Crystal Structure in Complex with Compound 33 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:49.4
occ:1.00
 NE A:ARG25 3.2 42.8 1.0
N A:VAL31 3.2 38.0 1.0
CA A:SER30 3.5 41.1 1.0
O A:VAL31 3.7 38.0 1.0
CB A:SER30 3.8 40.8 1.0
C A:SER30 3.9 39.1 1.0
CD A:ARG25 3.9 41.6 1.0
NH2 A:ARG25 4.0 42.2 1.0
CZ A:ARG25 4.0 42.3 1.0
CG A:ARG25 4.2 40.8 1.0
CA A:VAL31 4.2 35.9 1.0
C A:VAL31 4.4 36.3 1.0
CE2 A:TYR88 4.6 44.7 1.0
O A:ARG29 4.6 49.5 1.0
O A:HOH411 4.7 43.6 1.0
CB A:VAL31 4.7 34.3 1.0
N A:SER30 4.7 43.3 1.0
CD2 A:TYR88 4.8 42.9 1.0

Chlorine binding site 4 out of 6 in 5nrq

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Chlorine binding site 4 out of 6 in the Mtb Tmk Crystal Structure in Complex with Compound 33


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mtb Tmk Crystal Structure in Complex with Compound 33 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:55.0
occ:1.00
 N A:GLU144 3.1 52.4 1.0
CB A:GLU144 3.5 55.0 1.0
N A:ALA143 3.6 48.4 1.0
CB A:SER142 3.7 49.6 1.0
CB A:ALA143 3.9 53.4 1.0
OG A:SER142 3.9 50.3 1.0
CA A:GLU144 3.9 54.3 1.0
C A:ALA143 4.0 51.4 1.0
CA A:ALA143 4.0 51.0 1.0
C A:SER142 4.3 46.9 1.0
CA A:SER142 4.5 47.5 1.0

Chlorine binding site 5 out of 6 in 5nrq

Go back to Chlorine Binding Sites List in 5nrq
Chlorine binding site 5 out of 6 in the Mtb Tmk Crystal Structure in Complex with Compound 33


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Mtb Tmk Crystal Structure in Complex with Compound 33 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:91.0
occ:1.00
 CL B:ZUI301 0.0 91.0 1.0
C15 B:ZUI301 1.7 92.0 1.0
C16 B:ZUI301 2.7 92.1 1.0
C14 B:ZUI301 2.7 92.4 1.0
H17 B:ZUI301 2.8 0.6 0.0
H16 B:ZUI301 2.8 0.8 0.0
O B:HOH406 3.0 50.9 1.0
H22 B:ZUI301 3.5 74.3 0.0
O1 B:ZUI301 3.6 46.4 1.0
CD B:ARG107 3.7 64.8 1.0
NH2 B:ARG107 3.7 65.9 1.0
H20 B:ZUI301 3.8 78.4 0.0
C11 B:ZUI301 4.0 91.5 1.0
C13 B:ZUI301 4.0 92.5 1.0
H5 B:ZUI301 4.0 69.6 0.0
C19 B:ZUI301 4.2 61.9 1.0
CE2 B:PHE70 4.3 51.0 1.0
C18 B:ZUI301 4.4 65.3 1.0
CB B:TYR103 4.4 51.6 1.0
NE B:ARG107 4.4 69.3 1.0
CZ B:ARG107 4.4 70.3 1.0
C12 B:ZUI301 4.5 92.3 1.0
CB B:MET66 4.5 55.8 1.0
C20 B:ZUI301 4.6 47.2 1.0
H19 B:ZUI301 4.6 78.4 0.0
C3 B:ZUI301 4.6 58.0 1.0
H15 B:ZUI301 4.8 1.0 0.0
CG B:ARG107 4.9 65.2 1.0
H18 B:ZUI301 5.0 0.4 0.0
CE B:MET66 5.0 55.3 1.0
CG B:MET66 5.0 59.6 1.0

Chlorine binding site 6 out of 6 in 5nrq

Go back to Chlorine Binding Sites List in 5nrq
Chlorine binding site 6 out of 6 in the Mtb Tmk Crystal Structure in Complex with Compound 33


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Mtb Tmk Crystal Structure in Complex with Compound 33 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:73.0
occ:1.00
 N B:GLY12 3.2 74.2 1.0
N B:GLY10 3.2 89.9 1.0
N B:ALA11 3.3 84.0 1.0
N B:LYS13 3.3 53.9 1.0
NZ B:LYS13 3.6 50.1 1.0
CA B:GLY10 3.7 91.6 1.0
C B:GLY10 3.7 87.6 1.0
CE B:LYS13 3.9 48.6 1.0
CA B:GLY12 3.9 66.9 1.0
CB B:LYS13 4.0 49.7 1.0
O B:VAL8 4.0 69.8 1.0
CG B:LYS13 4.1 49.9 1.0
C B:GLY12 4.1 58.5 1.0
C B:ALA11 4.1 79.5 1.0
CA B:ALA11 4.1 81.7 1.0
C B:ASP9 4.2 89.6 1.0
CA B:LYS13 4.2 51.1 1.0
CB B:ALA11 4.4 80.3 1.0
CA B:ASP9 4.5 86.4 1.0
N B:ARG14 4.5 54.6 1.0
O B:GLY10 4.6 87.2 1.0
CD B:LYS13 4.6 47.7 1.0
O B:HOH413 4.7 58.3 1.0
C B:LYS13 5.0 52.0 1.0

Reference:

R.Merceron, L.Song, H.Munier-Lehmann, S.Van Calenbergh, S.Savvides. Mtb Tmk Crystal Structure in Complex with Compound LS3112 To Be Published.
Page generated: Fri Jul 26 13:50:32 2024

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