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Chlorine in PDB 5nrn: Mtb Tmk Crystal Structure in Complex with Compound 3

Enzymatic activity of Mtb Tmk Crystal Structure in Complex with Compound 3

All present enzymatic activity of Mtb Tmk Crystal Structure in Complex with Compound 3:
2.7.4.9;

Protein crystallography data

The structure of Mtb Tmk Crystal Structure in Complex with Compound 3, PDB code: 5nrn 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) 46.04 / 2.20
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 130.230, 130.230, 120.190, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 19.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Mtb Tmk Crystal Structure in Complex with Compound 3 (pdb code 5nrn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Mtb Tmk Crystal Structure in Complex with Compound 3, PDB code: 5nrn:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 5nrn

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Chlorine binding site 1 out of 7 in the Mtb Tmk Crystal Structure in Complex with Compound 3


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 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:53.6
occ:1.00
 N A:ASP197 3.2 70.2 1.0
CA A:GLY195 3.5 60.3 1.0
C A:GLY195 3.5 66.4 1.0
O A:HOH488 3.5 72.5 1.0
N A:ALA196 3.7 70.8 1.0
CB A:ASP197 3.7 85.8 1.0
CA A:ASP197 3.7 75.6 1.0
N A:VAL198 3.8 70.8 1.0
C A:ASP197 3.8 71.0 1.0
O A:GLY195 4.0 64.4 1.0
C A:ALA196 4.2 75.5 1.0
N A:GLY195 4.3 55.7 1.0
OD1 A:ASP197 4.4 0.4 1.0
CG A:ASP197 4.5 99.4 1.0
CA A:ALA196 4.5 70.7 1.0
O A:ASP197 4.5 73.4 1.0
CA A:VAL198 4.7 70.7 1.0

Chlorine binding site 2 out of 7 in 5nrn

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Chlorine binding site 2 out of 7 in the Mtb Tmk Crystal Structure in Complex with Compound 3


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

b:57.1
occ:1.00
 N A:MET1 3.1 51.2 1.0
O A:HOH443 3.1 51.7 1.0
CA A:MET1 3.6 51.8 1.0
CB A:CYS85 3.6 44.5 1.0
O A:HOH403 3.6 60.5 1.0
SG A:CYS85 3.8 51.7 1.0
C A:MET1 3.9 50.6 1.0
N A:LEU2 4.1 46.8 1.0
O A:HOH408 4.4 63.0 1.0
O A:MET1 4.4 51.7 1.0
OD1 A:ASP134 4.5 57.0 1.0
CA A:CYS85 4.5 47.5 1.0
O A:CYS85 4.5 54.4 1.0
CB A:LEU2 4.8 42.4 1.0
C A:CYS85 4.8 51.9 1.0
CA A:LEU2 5.0 44.6 1.0

Chlorine binding site 3 out of 7 in 5nrn

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Chlorine binding site 3 out of 7 in the Mtb Tmk Crystal Structure in Complex with Compound 3


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

b:65.8
occ:1.00
 O B:HOH503 2.7 57.3 1.0
N B:HIS56 3.2 50.5 1.0
NH1 A:ARG122 3.3 69.0 1.0
CB B:GLU55 3.6 58.6 1.0
CD1 A:TRP119 3.6 44.7 1.0
CA B:GLU55 3.7 57.0 1.0
C B:GLU55 3.9 53.0 1.0
NE1 A:TRP119 4.1 47.3 1.0
CA B:HIS56 4.1 44.4 1.0
CG B:GLU55 4.2 71.3 1.0
CZ A:ARG122 4.3 70.5 1.0
NE A:ARG122 4.4 72.6 1.0
OE1 B:GLU55 4.4 74.4 1.0
ND1 B:HIS56 4.5 47.9 1.0
CD B:GLU55 4.8 78.4 1.0
O A:HOH441 4.8 58.0 1.0
CG A:TRP119 4.8 45.8 1.0
N B:GLY57 4.9 47.5 1.0
CE1 B:HIS56 5.0 44.4 1.0

Chlorine binding site 4 out of 7 in 5nrn

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Chlorine binding site 4 out of 7 in the Mtb Tmk Crystal Structure in Complex with Compound 3


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 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:43.9
occ:1.00
 O B:HOH472 3.0 47.7 1.0
N B:LYS13 3.2 39.4 1.0
N B:GLY12 3.3 47.6 1.0
N B:GLY10 3.4 47.5 1.0
NZ B:LYS13 3.4 41.5 1.0
N B:ALA11 3.5 43.5 1.0
CE B:LYS13 3.8 41.0 1.0
CB B:LYS13 3.8 41.9 1.0
CA B:GLY12 3.9 42.5 1.0
CG B:LYS13 4.0 40.6 1.0
CA B:GLY10 4.0 46.2 1.0
C B:GLY10 4.0 48.4 1.0
C B:GLY12 4.0 45.6 1.0
O B:VAL8 4.0 44.8 1.0
CA B:LYS13 4.2 44.3 1.0
C B:ALA11 4.2 47.8 1.0
C B:ASP9 4.3 47.4 1.0
CA B:ALA11 4.3 46.8 1.0
CA B:ASP9 4.4 47.1 1.0
O B:HOH410 4.5 71.2 1.0
CD B:LYS13 4.5 41.6 1.0
CB B:ALA11 4.6 39.1 1.0
N B:ARG14 4.9 47.6 1.0
O B:HOH493 5.0 60.3 1.0
C B:VAL8 5.0 48.6 1.0
O B:GLY10 5.0 49.0 1.0

Chlorine binding site 5 out of 7 in 5nrn

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Chlorine binding site 5 out of 7 in the Mtb Tmk Crystal Structure in Complex with Compound 3


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

b:62.5
occ:1.00
 NE B:ARG25 3.1 51.8 1.0
N B:VAL31 3.2 47.0 1.0
O B:VAL31 3.5 49.3 1.0
CA B:SER30 3.6 54.0 1.0
CD B:ARG25 3.8 49.0 1.0
CB B:SER30 3.9 52.8 1.0
C B:SER30 3.9 53.9 1.0
CZ B:ARG25 4.0 57.2 1.0
NH2 B:ARG25 4.1 52.9 1.0
CG B:ARG25 4.2 48.8 1.0
CA B:VAL31 4.2 49.2 1.0
C B:VAL31 4.3 46.1 1.0
CE2 B:TYR88 4.5 47.7 1.0
CD2 B:TYR88 4.6 48.5 1.0
CB B:VAL31 4.7 46.8 1.0
O B:ARG29 4.8 64.0 1.0
N B:SER30 4.8 55.3 1.0

Chlorine binding site 6 out of 7 in 5nrn

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Chlorine binding site 6 out of 7 in the Mtb Tmk Crystal Structure in Complex with Compound 3


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

b:53.3
occ:1.00
 NE B:ARG107 3.1 45.2 1.0
O B:HOH440 3.2 61.1 1.0
NH2 B:ARG107 3.4 44.0 1.0
NH1 B:ARG153 3.6 63.8 1.0
CZ B:ARG107 3.7 50.2 1.0
NH2 B:ARG153 3.7 61.7 1.0
CZ B:ARG153 4.1 65.3 1.0
CG B:ARG107 4.1 41.2 1.0
CD B:ARG107 4.2 41.7 1.0
CB B:ARG107 4.4 42.2 1.0
CD2 B:LEU171 4.4 43.5 1.0
O B:HOH522 4.7 44.9 1.0
H15 B:95W301 4.8 56.8 0.0
CA B:ARG107 4.9 44.9 1.0

Chlorine binding site 7 out of 7 in 5nrn

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Chlorine binding site 7 out of 7 in the Mtb Tmk Crystal Structure in Complex with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Mtb Tmk Crystal Structure in Complex with Compound 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:66.4
occ:1.00
 O B:HOH509 2.9 57.7 1.0
O B:HOH537 2.9 43.0 1.0
NE B:ARG156 3.1 50.4 1.0
NE2 B:GLN155 3.5 54.0 1.0
CG B:ARG156 3.7 49.5 1.0
NH2 B:ARG156 3.9 44.4 1.0
CB B:ALA49 4.0 48.0 1.0
CD B:ARG156 4.0 52.2 1.0
CZ B:ARG156 4.0 47.3 1.0
CG B:GLN155 4.1 49.1 1.0
CD B:GLN155 4.3 56.3 1.0
CE2 B:TYR39 4.3 53.0 1.0
CE1 B:HIS53 4.4 44.1 1.0
CZ B:TYR39 4.4 57.0 1.0
OH B:TYR39 4.6 58.5 1.0
CD2 B:TYR39 4.7 54.5 1.0
CE1 B:TYR39 4.8 59.6 1.0

Reference:

R.Merceron, L.Song, H.Munier-Lehmann, S.Van Calenbergh, S.Savvides. Mtb Tmk Crystal Structure in Complex with Compound LS3080 To Be Published.
Page generated: Fri Jul 26 13:50:14 2024

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