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Bromine in PDB 4p4g: Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase:
1.1.1.25;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase, PDB code: 4p4g was solved by M.Lalgondar, J.C.Sacchettini, Tb Structural Genomics Consortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.21 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 43.467, 75.553, 129.708, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 22.8

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase (pdb code 4p4g). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 7 binding sites of Bromine where determined in the Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase, PDB code: 4p4g:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7;

Bromine binding site 1 out of 7 in 4p4g

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Bromine binding site 1 out of 7 in the Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br302

b:17.8
occ:1.00
 N A:LYS69 3.5 8.8 1.0
C A:PRO67 3.6 10.6 1.0
CB A:LYS69 3.7 8.7 1.0
CA A:GLY127 3.8 15.4 1.0
N A:GLY127 3.8 15.1 1.0
CA A:PRO67 3.8 10.6 1.0
O A:PRO67 3.8 12.2 1.0
CG A:LYS69 3.8 8.7 1.0
CA A:MET66 3.9 11.2 1.0
N A:GLY68 3.9 9.6 1.0
CD A:LYS69 4.2 10.1 1.0
CA A:LYS69 4.2 8.9 1.0
CB A:MET66 4.4 15.6 1.0
N A:MET66 4.5 10.0 1.0
C A:GLY68 4.6 8.1 1.0
CD2 A:PHE70 4.7 15.9 1.0
CA A:GLY68 4.7 9.8 1.0
O A:THR65 4.7 10.3 1.0
C A:GLY127 4.7 14.7 1.0
N A:PRO67 4.7 11.7 1.0
CE A:MET66 4.7 59.8 1.0
CE2 A:PHE70 4.8 16.3 1.0
N A:PHE70 4.8 8.9 1.0
O A:HOH511 4.9 10.2 1.0
C A:MET66 4.9 12.1 1.0
CB A:PRO67 4.9 11.6 1.0
C A:THR65 4.9 9.7 1.0
C A:LYS69 5.0 10.7 1.0

Bromine binding site 2 out of 7 in 4p4g

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Bromine binding site 2 out of 7 in the Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br303

b:49.2
occ:1.00
 O A:HOH425 3.0 27.2 1.0
NZ A:LYS7 3.1 30.4 1.0
CA A:GLY56 3.3 23.9 1.0
C A:GLY56 3.6 24.0 1.0
N A:GLU58 3.8 25.7 1.0
N A:GLY56 3.8 22.1 1.0
CD A:PRO57 3.9 31.5 1.0
N A:PRO57 3.9 27.4 1.0
CE A:LYS7 4.0 29.2 1.0
CD1 A:TRP59 4.0 16.3 1.0
CB A:GLU58 4.0 29.6 1.0
O A:GLY56 4.2 20.8 1.0
CG A:GLU58 4.2 36.1 1.0
NE1 A:TRP59 4.3 18.7 1.0
CA A:GLU58 4.4 24.5 1.0
CD A:LYS7 4.6 24.6 1.0
N A:TRP59 4.8 14.8 1.0
C A:PRO57 4.8 27.1 1.0
O A:HOH409 4.9 12.2 1.0
CG A:PRO57 4.9 32.8 1.0
C A:GLU58 4.9 17.9 1.0
CA A:PRO57 4.9 27.4 1.0

Bromine binding site 3 out of 7 in 4p4g

Go back to Bromine Binding Sites List in 4p4g
Bromine binding site 3 out of 7 in the Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br304

b:35.3
occ:1.00
 NH2 A:ARG149 3.5 28.7 1.0
NH1 A:ARG149 3.7 28.6 1.0
CG A:PRO193 4.0 15.1 1.0
CZ A:ARG149 4.1 28.3 1.0
CG2 A:VAL196 4.4 12.9 1.0
CB A:PRO193 4.9 14.4 1.0
CD A:PRO193 4.9 14.4 1.0

Bromine binding site 4 out of 7 in 4p4g

Go back to Bromine Binding Sites List in 4p4g
Bromine binding site 4 out of 7 in the Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br305

b:38.3
occ:1.00
 O A:HOH577 2.9 37.7 1.0
O A:HOH529 3.4 25.1 1.0
N A:ALA179 3.4 20.7 1.0
CB A:ALA179 3.8 25.2 1.0
N A:LEU178 3.8 16.4 1.0
C A:GLY176 3.9 23.5 1.0
O A:GLY176 3.9 26.2 1.0
CB A:LEU178 4.0 17.5 1.0
CA A:GLY176 4.0 24.5 1.0
CA A:ALA179 4.2 22.7 1.0
CA A:LEU178 4.2 15.6 1.0
O A:HOH407 4.2 25.8 1.0
C A:LEU178 4.2 17.2 1.0
N A:GLY177 4.4 18.6 1.0
CG2 A:THR203 4.6 19.9 1.0
C A:GLY177 4.6 16.6 1.0
N A:GLY176 4.8 24.1 1.0
OG1 A:THR203 5.0 21.3 1.0

Bromine binding site 5 out of 7 in 4p4g

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Bromine binding site 5 out of 7 in the Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br306

b:50.8
occ:1.00
 O A:HOH454 2.7 36.8 1.0
O A:HOH595 2.9 35.0 1.0
NH2 A:ARG100 3.1 25.9 1.0
CZ A:ARG100 4.0 23.7 1.0
NH1 A:ARG100 4.0 23.4 1.0
CD A:PRO96 4.0 21.3 1.0
CB A:THR95 4.2 18.9 1.0
CG2 A:THR95 4.3 20.1 1.0
CA A:THR95 4.5 14.8 1.0
O A:ARG94 4.9 13.3 1.0

Bromine binding site 6 out of 7 in 4p4g

Go back to Bromine Binding Sites List in 4p4g
Bromine binding site 6 out of 7 in the Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br307

b:32.6
occ:1.00
 NE2 A:GLN238 3.1 18.8 1.0
O A:HOH471 3.1 10.2 1.0
OG A:SER235 3.3 13.5 1.0
CB A:LEU237 4.0 10.8 1.0
CG A:GLN238 4.0 13.6 1.0
CD A:GLN238 4.0 17.0 1.0
CB A:SER235 4.2 12.5 1.0
CD1 A:LEU237 4.3 15.0 1.0
CG A:LEU237 4.7 13.8 1.0
N A:GLN238 4.8 7.1 1.0

Bromine binding site 7 out of 7 in 4p4g

Go back to Bromine Binding Sites List in 4p4g
Bromine binding site 7 out of 7 in the Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br301

b:28.3
occ:1.00
 OG B:SER18 3.0 15.2 1.0
OG B:SER20 3.4 18.8 1.0
O B:HOH519 3.4 20.5 1.0
CB B:SER18 3.8 13.6 1.0
CB B:SER20 4.1 16.8 1.0
CG2 B:VAL10 4.1 9.5 1.0
CB B:THR65 4.2 15.3 1.0
OG1 B:THR65 4.3 16.2 1.0
CG2 B:THR65 4.4 16.7 1.0
CA B:SER18 4.4 14.9 1.0
CD1 B:LEU240 4.5 15.5 1.0
N B:SER20 4.6 13.1 1.0
O B:HOH570 4.6 32.2 1.0
N B:ARG19 4.7 12.6 1.0
CA B:SER20 4.9 13.7 1.0
CD1 B:ILE15 5.0 16.8 1.0
O B:HOH647 5.0 22.7 1.0

Reference:

M.Lalgondar, J.C.Sacchettini. Crystal Structure of Mycobacterium Tuberculosis Shikimate Dehydrogenase To Be Published.
Page generated: Wed Jul 10 22:13:37 2024

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