Bromine in PDB 8v6t: Crystal Structure of ECTHSB2

The structure of Crystal Structure of ECTHSB2, PDB code: 8v6t was solved by Y.Shi, V.Masic, T.Mosaiab, C.C.Goulart, L.Hartley-Tassell, M.Sorbello, E.Vasquez, B.P.Mishra, S.Holt, W.Gu, B.Kobe, T.Ve, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.60 / 1.98
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	72.931, 72.931, 217.541, 90, 90, 90
R / Rfree (%)	18.1 / 22.6

The binding sites of Bromine atom in the Crystal Structure of ECTHSB2 (pdb code 8v6t). 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 ECTHSB2, PDB code: 8v6t:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7;

Bromine binding site 1 out of 7 in the Crystal Structure of ECTHSB2


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 ECTHSB2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:33.5 occ:1.00 H A:SER13 2.7 27.2 1.0 HE2 A:LYS78 2.8 42.4 1.0 H A:LEU86 2.8 29.8 1.0 HZ2 A:LYS78 3.1 39.2 1.0 HB2 A:SER84 3.2 28.5 1.0 HB2 A:LEU86 3.3 26.4 1.0 HA A:ALA12 3.3 23.5 1.0 HB3 A:PHE85 3.4 33.5 1.0 HB3 A:LYS78 3.4 27.8 1.0 HG3 A:LYS78 3.5 27.3 1.0 HZ3 A:LYS78 3.5 39.2 1.0 HB3 A:SER13 3.5 38.5 1.0 HB3 A:LEU86 3.5 26.4 1.0 NZ A:LYS78 3.5 32.6 1.0 CE A:LYS78 3.6 35.2 1.0 N A:SER13 3.6 22.6 1.0 N A:LEU86 3.6 24.7 1.0 H A:PHE85 3.6 30.7 1.0 O A:HOH386 3.8 32.2 1.0 CB A:LEU86 3.8 21.9 1.0 HG A:SER84 3.9 33.6 1.0 OG A:SER13 4.0 30.1 1.0 CB A:SER84 4.0 23.6 1.0 N A:PHE85 4.1 25.4 1.0 CG A:LYS78 4.1 22.6 1.0 CB A:SER13 4.1 31.9 1.0 CB A:LYS78 4.1 23.0 1.0 OG A:SER84 4.1 27.9 1.0 CA A:ALA12 4.1 19.5 1.0 CB A:PHE85 4.2 27.8 1.0 HE3 A:LYS78 4.2 42.4 1.0 HB1 A:ALA12 4.3 30.6 1.0 HB2 A:LYS78 4.4 27.8 1.0 CA A:LEU86 4.4 23.8 1.0 C A:ALA12 4.4 23.1 1.0 HZ1 A:LYS78 4.4 39.2 1.0 CD A:LYS78 4.4 29.5 1.0 HB2 A:PHE85 4.5 33.5 1.0 CA A:SER13 4.5 25.2 1.0 CA A:PHE85 4.5 24.9 1.0 C A:PHE85 4.6 25.2 1.0 HB3 A:SER84 4.6 28.5 1.0 CB A:ALA12 4.7 25.4 1.0 OE1 A:GLU14 4.8 27.0 1.0 HG A:SER13 4.8 36.3 1.0 HE1 A:PHE42 4.8 41.6 1.0 O A:PHE11 4.8 18.0 1.0 HD2 A:LYS78 4.9 35.5 1.0 HD22 A:LEU86 4.9 23.6 1.0 HB2 A:ALA12 4.9 30.6 1.0 C A:SER84 4.9 22.8 1.0 HD2 A:PHE85 4.9 29.9 1.0 HA A:LEU86 4.9 28.6 1.0 HA A:SER13 5.0 30.3 1.0 HG2 A:LYS78 5.0 27.3 1.0 CA A:SER84 5.0 22.9 1.0

Bromine binding site 2 out of 7 in the Crystal Structure of ECTHSB2


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 ECTHSB2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:33.2 occ:1.00 H A:ARG109 2.6 21.6 1.0 HB2 A:ARG109 3.0 24.0 1.0 O A:HOH361 3.2 20.0 1.0 N A:ARG109 3.5 17.9 1.0 HG3 A:ARG109 3.6 23.4 1.0 HG23 A:THR110 3.7 25.8 1.0 HA A:ASP108 3.7 25.4 1.0 CB A:ARG109 3.8 19.9 1.0 HD2 A:ARG109 4.0 28.8 1.0 CG A:ARG109 4.1 19.4 1.0 CA A:ARG109 4.2 21.1 1.0 OD1 A:ASP108 4.4 17.4 1.0 C A:ASP108 4.5 21.4 1.0 CA A:ASP108 4.5 21.1 1.0 H A:THR110 4.5 21.5 1.0 CD A:ARG109 4.6 23.9 1.0 CG2 A:THR110 4.6 21.3 1.0 HB3 A:ARG109 4.6 24.0 1.0 O A:GLY107 4.6 22.2 1.0 C A:ARG109 4.7 19.9 1.0 HG22 A:THR110 4.7 25.8 1.0 N A:THR110 4.8 17.8 1.0 HG21 A:THR110 4.9 25.8 1.0

Bromine binding site 3 out of 7 in the Crystal Structure of ECTHSB2


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 ECTHSB2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br203 b:42.3 occ:1.00 H A:SER2 2.4 21.6 1.0 HD22 A:ASN5 2.5 38.4 1.0 HA A:MET1 3.1 28.0 1.0 HB3 A:SER2 3.2 20.6 1.0 N A:SER2 3.3 17.9 1.0 ND2 A:ASN5 3.3 31.9 1.0 HG3 A:MET1 3.6 38.0 1.0 HB2 A:ASN5 3.6 29.9 1.0 HD21 A:ASN34 3.8 47.4 1.0 HD21 A:ASN5 3.8 38.4 1.0 HB2 A:SER2 3.9 20.6 1.0 CB A:SER2 3.9 17.0 1.0 HB3 A:ASN5 3.9 29.9 1.0 CA A:MET1 4.0 23.2 1.0 CB A:ASN5 4.1 24.8 1.0 C A:MET1 4.1 18.7 1.0 CG A:ASN5 4.2 32.4 1.0 HD22 A:ASN34 4.2 47.4 1.0 CA A:SER2 4.2 18.6 1.0 ND2 A:ASN34 4.2 39.4 1.0 CG A:MET1 4.3 31.6 1.0 O A:HOH347 4.4 44.1 1.0 HG2 A:MET1 4.4 38.0 1.0 O A:ALA0 4.4 25.0 1.0 CB A:MET1 4.7 20.2 1.0 HA A:SER2 4.9 22.5 1.0 O A:SER2 4.9 20.9 1.0 HB2 A:MET1 5.0 24.4 1.0

Bromine binding site 4 out of 7 in the Crystal Structure of ECTHSB2


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 ECTHSB2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:31.7 occ:1.00 H B:SER13 2.7 24.8 1.0 H B:LEU86 2.8 25.5 1.0 HE2 B:LYS78 3.0 34.3 1.0 HZ3 B:LYS78 3.1 34.2 1.0 HB2 B:LEU86 3.3 25.4 1.0 HB3 B:SER13 3.3 36.4 1.0 HA B:ALA12 3.4 26.6 1.0 HB3 B:PHE85 3.4 25.5 1.0 O B:HOH348 3.4 26.6 1.0 HB2 B:SER84 3.4 25.3 1.0 N B:SER13 3.5 20.5 1.0 HB3 B:LYS78 3.6 28.3 1.0 HB3 B:LEU86 3.6 25.4 1.0 HG3 B:LYS78 3.7 29.0 1.0 NZ B:LYS78 3.7 28.4 1.0 N B:LEU86 3.7 21.1 1.0 HZ1 B:LYS78 3.7 34.2 1.0 CE B:LYS78 3.8 28.5 1.0 H B:PHE85 3.9 25.9 1.0 CB B:LEU86 3.9 21.1 1.0 CB B:SER13 4.0 30.2 1.0 HG B:SER84 4.0 26.0 1.0 OG B:SER13 4.0 29.1 1.0 HG B:SER13 4.2 35.0 1.0 CB B:SER84 4.2 20.9 1.0 CA B:ALA12 4.2 22.1 1.0 HE1 B:PHE42 4.2 44.3 1.0 OG B:SER84 4.2 21.5 1.0 N B:PHE85 4.3 21.5 1.0 CB B:PHE85 4.3 21.1 1.0 CG B:LYS78 4.3 24.1 1.0 CA B:SER13 4.4 23.6 1.0 C B:ALA12 4.4 24.3 1.0 CB B:LYS78 4.4 23.4 1.0 CA B:LEU86 4.4 18.6 1.0 HZ2 B:LYS78 4.5 34.2 1.0 HE3 B:LYS78 4.5 34.3 1.0 CD B:LYS78 4.5 29.4 1.0 HB1 B:ALA12 4.5 25.1 1.0 HB2 B:PHE85 4.6 25.5 1.0 C B:PHE85 4.6 19.5 1.0 CA B:PHE85 4.6 18.6 1.0 O B:PHE11 4.6 19.3 1.0 HB2 B:LYS78 4.6 28.3 1.0 HD2 B:PHE85 4.7 25.1 1.0 CE1 B:PHE42 4.7 36.8 1.0 HD2 B:LYS78 4.7 35.4 1.0 HA B:SER13 4.8 28.5 1.0 OE1 B:GLU14 4.8 25.6 1.0 HB3 B:SER84 4.8 25.3 1.0 HB2 B:SER13 4.9 36.4 1.0 HA B:LEU86 4.9 22.5 1.0 CB B:ALA12 4.9 20.9 1.0 HD22 B:LEU86 4.9 26.8 1.0 C B:SER84 5.0 19.2 1.0

Bromine binding site 5 out of 7 in the Crystal Structure of ECTHSB2


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 ECTHSB2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br202 b:40.2 occ:1.00 HH B:TYR159 2.5 26.3 1.0 HD21 B:ASN147 2.6 41.7 1.0 HA B:TYR144 3.1 25.2 1.0 HB3 B:ASN143 3.1 28.9 1.0 HE1 B:TYR159 3.2 30.9 1.0 OH B:TYR159 3.3 21.8 1.0 ND2 B:ASN147 3.4 34.6 1.0 O B:HOH306 3.4 28.0 1.0 N B:TYR144 3.6 19.2 1.0 HD22 B:ASN147 3.6 41.7 1.0 H B:TYR144 3.6 23.1 1.0 HB2 B:TYR144 3.7 26.6 1.0 CA B:TYR144 3.7 20.9 1.0 CE1 B:TYR159 3.9 25.6 1.0 CB B:ASN143 4.0 24.0 1.0 C B:ASN143 4.0 22.5 1.0 CZ B:TYR159 4.0 19.8 1.0 HB2 B:ASN147 4.1 31.8 1.0 HB2 B:ASN143 4.1 28.9 1.0 CB B:TYR144 4.2 22.0 1.0 CG B:ASN147 4.5 30.9 1.0 O B:ASN143 4.5 24.4 1.0 HH B:TYR126 4.6 29.3 1.0 CA B:ASN143 4.6 22.2 1.0 HB3 B:TYR144 4.7 26.6 1.0 CB B:ASN147 4.7 26.4 1.0 HA B:ASN143 4.9 26.7 1.0 HE1 B:TYR139 5.0 26.5 1.0 OH B:TYR126 5.0 24.3 1.0

Bromine binding site 6 out of 7 in the Crystal Structure of ECTHSB2


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 ECTHSB2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br203 b:38.6 occ:1.00 HG B:SER162 2.7 33.6 1.0 HB3 B:SER162 2.8 41.9 1.0 HB2 B:PRO160 2.9 32.1 1.0 H B:SER162 3.1 25.8 1.0 OG B:SER162 3.1 27.9 1.0 CB B:SER162 3.4 34.8 1.0 CB B:PRO160 3.8 26.6 1.0 N B:SER162 3.9 21.3 1.0 HG2 B:PRO160 3.9 29.3 1.0 HB3 B:PRO160 4.1 32.1 1.0 HB2 B:SER162 4.2 41.9 1.0 CG B:PRO160 4.2 24.3 1.0 HG3 B:PRO160 4.2 29.3 1.0 H B:THR161 4.3 22.9 1.0 CA B:SER162 4.3 24.4 1.0 OG1 B:THR161 4.3 26.6 1.0 N B:THR161 4.6 18.9 1.0 HG1 B:THR161 4.7 32.1 1.0 HA B:SER162 4.8 29.5 1.0 C B:PRO160 4.9 23.4 1.0 CA B:PRO160 5.0 23.1 1.0

Bromine binding site 7 out of 7 in the Crystal Structure of ECTHSB2


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 ECTHSB2 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br201 b:31.1 occ:1.00 H C:SER13 2.6 28.6 1.0 H C:LEU86 2.9 22.2 1.0 HZ3 C:LYS78 3.0 37.2 1.0 HE2 C:LYS78 3.0 39.1 1.0 HB3 C:SER13 3.1 30.0 1.0 HA C:ALA12 3.3 27.9 1.0 HB3 C:PHE85 3.3 28.5 1.0 HB2 C:SER84 3.4 23.1 1.0 HB2 C:LEU86 3.4 26.7 1.0 HG3 C:LYS78 3.4 30.3 1.0 N C:SER13 3.4 23.7 1.0 HB3 C:LEU86 3.6 26.7 1.0 HB3 C:LYS78 3.6 25.9 1.0 NZ C:LYS78 3.7 30.9 1.0 N C:LEU86 3.7 18.4 1.0 HE1 C:PHE42 3.7 43.3 1.0 CE C:LYS78 3.7 32.4 1.0 H C:PHE85 3.8 25.7 1.0 O C:HOH340 3.8 25.9 1.0 CB C:LEU86 3.9 22.1 1.0 CB C:SER13 3.9 24.9 1.0 HZ1 C:LYS78 4.0 37.2 1.0 CG C:LYS78 4.1 25.1 1.0 OG C:SER13 4.1 26.9 1.0 CA C:ALA12 4.2 23.1 1.0 CB C:SER84 4.2 19.1 1.0 OG C:SER84 4.2 20.7 1.0 N C:PHE85 4.2 21.3 1.0 CB C:PHE85 4.2 23.6 1.0 HG C:SER13 4.3 32.4 1.0 CD C:LYS78 4.3 28.2 1.0 HD2 C:LYS78 4.3 33.9 1.0 CB C:LYS78 4.3 21.4 1.0 CA C:SER13 4.3 22.7 1.0 C C:ALA12 4.3 21.8 1.0 CE1 C:PHE42 4.4 35.9 1.0 HZ2 C:LYS78 4.4 37.2 1.0 HB1 C:ALA12 4.4 26.8 1.0 CA C:LEU86 4.4 19.3 1.0 HB2 C:LYS78 4.5 25.9 1.0 HB2 C:PHE85 4.5 28.5 1.0 HE3 C:LYS78 4.5 39.1 1.0 CA C:PHE85 4.6 21.2 1.0 C C:PHE85 4.6 19.4 1.0 O C:PHE11 4.7 21.7 1.0 HA C:SER13 4.7 27.4 1.0 HB2 C:SER13 4.7 30.0 1.0 HD2 C:PHE85 4.7 28.4 1.0 HB3 C:SER84 4.8 23.1 1.0 CB C:ALA12 4.8 22.2 1.0 HD22 C:LEU86 4.8 29.8 1.0 HZ C:PHE42 4.9 32.6 1.0 HA C:LEU86 4.9 23.3 1.0 HG2 C:LYS78 5.0 30.3 1.0 OE1 C:GLU14 5.0 27.4 1.0 CZ C:PHE42 5.0 27.1 1.0 C C:SER84 5.0 22.1 1.0

Y.Shi, V.Masic, T.Mosaiab, C.C.Goulart, L.Hartley-Tassell, M.Sorbello, E.Vasquez, B.P.Mishra, S.Holt, W.Gu, B.Kobe, T.Ve. Structural Characterisation of Macro Domain-Containing Thoeris Antiphage Defence Systems To Be Published.