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Bromine in PDB 2fsx: Crystal Structure of RV0390 From M. Tuberculosis

Protein crystallography data

The structure of Crystal Structure of RV0390 From M. Tuberculosis, PDB code: 2fsx was solved by E.H.Bursey, T.Radhakannan, M.Yu, B.W.Segelke, T.Lekin, D.Toppani, Y.-B.Chang, T.Kaviratne, T.Woodruff, T.C.Terwilliger, L.-W.Hung, Tbstructural Genomics Consortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.40 / 1.80
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 50.814, 50.814, 119.184, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 21.8

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of RV0390 From M. Tuberculosis (pdb code 2fsx). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 10 binding sites of Bromine where determined in the Crystal Structure of RV0390 From M. Tuberculosis, PDB code: 2fsx:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 10 in 2fsx

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Bromine binding site 1 out of 10 in the Crystal Structure of RV0390 From M. Tuberculosis


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Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of RV0390 From M. Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br201

b:12.3
occ:0.70
 OG1 A:THR8 3.2 7.8 1.0
CB A:THR8 3.5 8.2 1.0
N A:LEU10 3.8 6.5 1.0
CG A:LEU10 3.8 7.1 1.0
CB A:LEU10 3.8 6.8 1.0
CD A:PRO9 4.1 7.8 1.0
CD1 A:LEU10 4.2 7.9 1.0
N A:PRO9 4.3 7.6 1.0
CG2 A:THR8 4.3 7.3 1.0
CA A:LEU10 4.4 6.6 1.0
C A:THR8 4.7 7.3 1.0
CA A:THR8 4.7 7.2 1.0
O A:HOH380 4.7 14.0 1.0
C A:PRO9 4.8 6.7 1.0
CB A:PRO9 4.8 7.2 1.0
CG2 A:VAL133 4.9 13.8 1.0
CA A:PRO9 4.9 7.0 1.0
CG A:PRO9 5.0 7.0 1.0

Bromine binding site 2 out of 10 in 2fsx

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Bromine binding site 2 out of 10 in the Crystal Structure of RV0390 From M. Tuberculosis


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Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of RV0390 From M. Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br202

b:24.9
occ:0.40
 N A:TYR50 3.2 8.5 1.0
O A:TYR50 3.8 8.8 1.0
CA A:VAL49 3.9 9.0 1.0
C A:VAL49 4.1 8.9 1.0
CD A:ARG71 4.1 15.6 1.0
CA A:TYR50 4.1 8.5 1.0
O A:HOH367 4.2 31.4 1.0
CG1 A:VAL49 4.2 10.2 1.0
CB A:TYR50 4.2 9.0 1.0
CB A:ARG71 4.3 17.6 1.0
O A:VAL48 4.4 8.3 1.0
C A:TYR50 4.4 8.6 1.0
CG A:ARG71 4.5 16.0 1.0
CD2 A:TYR50 4.5 11.4 1.0
CB A:VAL49 4.6 8.7 1.0
CG A:TYR50 4.9 9.7 1.0

Bromine binding site 3 out of 10 in 2fsx

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Bromine binding site 3 out of 10 in the Crystal Structure of RV0390 From M. Tuberculosis


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 RV0390 From M. Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br203

b:28.1
occ:0.40
 O A:HOH323 2.9 22.6 1.0
O A:HOH405 3.1 21.7 1.0
NH1 A:ARG125 3.3 12.4 1.0
OG A:SER89 3.8 11.7 1.0
CB A:SER89 3.8 8.2 1.0
O3 A:SO4301 4.1 13.3 1.0
CZ A:ARG125 4.2 13.5 1.0
NH2 A:ARG125 4.2 10.7 1.0
CA A:HIS118 4.2 10.1 1.0
O A:HOH335 4.5 26.4 1.0
O A:GLY117 4.6 6.9 1.0
N A:LEU119 4.6 10.9 1.0
OD1 A:ASN91 4.6 12.8 1.0
CB A:HIS118 4.8 10.4 1.0
NH2 A:ARG88 4.8 22.6 1.0
C A:HIS118 4.9 9.9 1.0

Bromine binding site 4 out of 10 in 2fsx

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Bromine binding site 4 out of 10 in the Crystal Structure of RV0390 From M. Tuberculosis


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Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of RV0390 From M. Tuberculosis within 5.0Å range:

Bromine binding site 5 out of 10 in 2fsx

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Bromine binding site 5 out of 10 in the Crystal Structure of RV0390 From M. Tuberculosis


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Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of RV0390 From M. Tuberculosis within 5.0Å range:

Bromine binding site 6 out of 10 in 2fsx

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Bromine binding site 6 out of 10 in the Crystal Structure of RV0390 From M. Tuberculosis


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 RV0390 From M. Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br206

b:47.8
occ:0.50
 NH1 A:ARG34 3.4 18.1 1.0
CD A:ARG34 3.7 12.7 1.0
CA A:ALA31 4.0 7.2 1.0
CE2 A:PHE35 4.0 7.4 1.0
CG A:GLU30 4.1 14.6 1.0
N A:ALA31 4.2 7.3 1.0
CB A:ALA31 4.3 7.5 1.0
C A:GLU30 4.4 8.7 1.0
O A:GLU30 4.4 8.4 1.0
CZ A:ARG34 4.5 18.9 1.0
CB A:ARG34 4.6 6.8 1.0
CD A:GLU30 4.6 16.4 1.0
NE A:ARG34 4.6 17.2 1.0
OE2 A:GLU30 4.7 26.9 1.0
CD2 A:PHE35 4.7 7.4 1.0
CG A:ARG34 4.8 9.6 1.0
CB A:GLU30 4.8 9.9 1.0
CZ A:PHE35 4.9 8.0 1.0

Bromine binding site 7 out of 10 in 2fsx

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Bromine binding site 7 out of 10 in the Crystal Structure of RV0390 From M. Tuberculosis


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 RV0390 From M. Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br207

b:39.7
occ:0.40
 NH2 A:ARG81 2.5 35.3 1.0
N A:ARG21 3.2 12.7 1.0
CZ A:ARG81 3.3 37.4 1.0
NE A:ARG81 3.3 34.6 1.0
CB A:ARG21 3.5 14.8 1.0
C A:ASN19 3.6 13.2 1.0
N A:PRO20 3.6 13.2 1.0
CA A:ASN19 3.6 12.8 1.0
CG A:ARG21 3.6 18.5 1.0
CB A:ASN19 3.7 13.5 1.0
CD A:PRO20 3.7 13.7 1.0
CA A:ARG21 3.8 13.3 1.0
OD1 A:ASN19 4.1 20.4 1.0
O A:ASN19 4.2 12.7 1.0
NE A:ARG21 4.2 31.6 1.0
C A:PRO20 4.2 13.1 1.0
N A:ALA22 4.3 10.8 1.0
C A:ARG21 4.3 12.3 1.0
CA A:PRO20 4.4 13.3 1.0
CG A:ASN19 4.4 17.0 1.0
CD A:ARG21 4.5 26.6 1.0
NH1 A:ARG81 4.6 40.0 1.0
CD A:ARG81 4.7 30.4 1.0
CB A:PRO20 4.7 14.0 1.0
CZ A:ARG21 4.7 33.0 1.0
CG A:PRO20 4.8 14.6 1.0

Bromine binding site 8 out of 10 in 2fsx

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Bromine binding site 8 out of 10 in the Crystal Structure of RV0390 From M. Tuberculosis


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of RV0390 From M. Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br208

b:59.9
occ:0.50
 O A:HOH310 3.0 10.1 1.0
CB A:ALA4 4.1 11.7 1.0
CG2 A:THR106 4.1 12.0 1.0
CB A:THR106 4.1 10.0 1.0
O A:SER2 4.2 19.1 1.0
CA A:ALA4 4.3 11.5 1.0
CA A:PRO107 4.4 9.3 1.0
N A:ALA4 4.5 11.3 1.0
CB A:PRO107 4.6 8.4 1.0
CG2 A:THR101 4.9 7.2 1.0
C A:TYR3 4.9 13.3 1.0
O A:HOH420 4.9 45.9 1.0
OG1 A:THR106 5.0 13.0 1.0

Bromine binding site 9 out of 10 in 2fsx

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Bromine binding site 9 out of 10 in the Crystal Structure of RV0390 From M. Tuberculosis


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Crystal Structure of RV0390 From M. Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br209

b:24.2
occ:0.50
 SG A:CYS87 2.0 9.0 0.5
CB A:CYS87 2.5 9.2 0.5
O A:HOH377 3.0 14.4 1.0
CB A:CYS87 3.0 8.0 0.5
CA A:CYS87 3.4 7.7 0.5
CA A:CYS87 3.5 8.7 0.5
O A:HOH305 3.5 8.1 1.0
O A:VAL27 3.5 8.0 1.0
C A:VAL27 3.8 7.5 1.0
CA A:ARG28 3.8 7.3 1.0
SG A:CYS87 3.8 15.6 0.5
N A:ARG28 3.9 7.5 1.0
CG2 A:VAL27 3.9 8.5 1.0
CG A:ARG28 4.1 5.2 1.0
N A:ARG88 4.3 6.7 1.0
CB A:ARG92 4.4 8.4 1.0
C A:CYS87 4.4 7.9 1.0
CB A:ARG28 4.5 7.0 1.0
N A:CYS87 4.5 7.7 1.0
O A:LEU86 4.5 7.7 1.0
CB A:TRP53 4.6 7.6 1.0
CA A:VAL27 4.7 7.5 1.0
CB A:VAL27 4.7 8.0 1.0
N A:SER93 4.8 9.0 1.0
C A:ARG28 4.9 7.8 1.0
C A:ARG92 4.9 9.1 1.0
C A:LEU86 5.0 7.7 1.0

Bromine binding site 10 out of 10 in 2fsx

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Bromine binding site 10 out of 10 in the Crystal Structure of RV0390 From M. Tuberculosis


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Crystal Structure of RV0390 From M. Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br210

b:30.6
occ:0.50
 SG A:CYS29 2.1 11.2 1.0
CB A:CYS29 2.9 9.8 1.0
N A:CYS29 3.3 9.2 1.0
CD A:GLU32 3.4 13.1 1.0
OE2 A:GLU32 3.5 16.9 1.0
CA A:CYS29 3.7 8.8 1.0
OE1 A:GLU32 3.7 15.9 1.0
CG A:GLU32 3.8 11.8 1.0
O A:HOH332 3.8 19.3 1.0
O A:HOH377 4.1 14.4 1.0
O A:HOH305 4.4 8.1 1.0
CB A:GLU32 4.4 9.8 1.0
C A:ARG28 4.5 7.8 1.0
C A:CYS29 4.5 9.1 1.0
O A:CYS29 4.6 8.6 1.0
O A:THR55 4.8 9.7 1.0
CA A:ARG28 4.8 7.3 1.0
O A:ALA54 4.9 10.6 1.0
N A:GLU32 4.9 6.8 1.0
CB A:ARG28 4.9 7.0 1.0

Reference:

E.H.Bursey, T.Radhakannan, M.Yu, B.W.Segelke, T.Lekin, D.Toppani, Y.-B.Chang, T.Kaviratne, T.Woodruff, T.C.Terwilliger, L.-W.Hung. Crystal Structure of RV0390 From Mycobacterium Tuberculosis To Be Published.
Page generated: Sat Dec 12 02:05:47 2020

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