Bromine in PDB 8ohf: Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry F04

All present enzymatic activity of Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry F04:
2.7.7.85;

The structure of Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry F04, PDB code: 8ohf was solved by T.B.Garbers, P.Neumann, J.Wollenhaupt, M.S.Weiss, R.Ficner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.94 / 1.22
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	118.93, 39.13, 68.2, 90, 95.54, 90
R / Rfree (%)	18.6 / 21.5

The structure of Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry F04 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry F04 (pdb code 8ohf). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry F04, PDB code: 8ohf:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry F04


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry F04 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:9.8 occ:0.19 BR A:RB7301 0.0 9.8 0.2 O A:HOH509 1.1 12.6 0.8 C6 A:RB7301 1.9 14.8 0.2 O A:HOH531 2.3 45.3 0.8 C1 A:RB7301 2.9 15.9 0.2 C5 A:RB7301 2.9 16.9 0.2 HG22 A:ILE120 2.9 23.2 1.0 C A:RB7301 3.1 17.3 0.2 HB2 A:ASN121 3.2 35.3 1.0 O A:HOH514 3.3 33.7 0.8 HB A:ILE120 3.3 22.5 1.0 HA A:ASN121 3.3 29.1 1.0 HD23 A:LEU245 3.4 25.6 1.0 H A:ASN121 3.4 25.1 1.0 O A:THR117 3.5 21.2 1.0 N A:ASN121 3.5 20.9 1.0 HB2 A:GLU242 3.5 39.5 1.0 HA A:GLU242 3.6 33.4 1.0 CG2 A:ILE120 3.7 19.3 1.0 CA A:ASN121 3.7 24.3 1.0 HG21 A:ILE120 3.9 23.2 1.0 CB A:ASN121 3.9 29.4 1.0 CB A:ILE120 3.9 18.8 1.0 HA A:THR117 4.0 26.4 1.0 HB A:THR117 4.0 30.3 1.0 C A:ILE120 4.0 18.4 1.0 HD22 A:LEU245 4.0 25.6 1.0 HG3 A:GLU242 4.2 46.0 1.0 CD2 A:LEU245 4.2 21.4 1.0 C4 A:RB7301 4.2 17.2 0.2 C2 A:RB7301 4.2 16.2 0.2 CB A:GLU242 4.2 32.9 1.0 HG21 A:VAL228 4.3 22.4 1.0 OE1 A:GLU242 4.3 44.4 1.0 CA A:GLU242 4.4 27.9 1.0 C A:THR117 4.4 20.3 1.0 CG A:GLU242 4.5 38.3 1.0 HG23 A:ILE120 4.5 23.2 1.0 HB3 A:ASN121 4.5 35.3 1.0 CA A:THR117 4.5 22.0 1.0 CD A:GLU242 4.5 43.0 1.0 O A:ILE120 4.6 19.2 1.0 CA A:ILE120 4.6 18.4 1.0 HB3 A:LEU245 4.6 25.3 1.0 HD21 A:LEU245 4.6 25.6 1.0 C3 A:RB7301 4.7 17.0 0.2 CB A:THR117 4.7 25.2 1.0 OD1 A:ASN121 4.8 38.5 1.0 HG11 A:VAL228 4.8 22.1 1.0 CG A:ASN121 4.9 35.4 1.0 HG22 A:THR117 4.9 29.9 1.0

Bromine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry F04


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry F04 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:25.6 occ:0.31 BR B:RB7301 0.0 25.6 0.3 OD1 B:ASN121 1.2 34.4 0.7 C6 B:RB7301 1.9 20.4 0.3 CG B:ASN121 2.4 31.7 0.7 HG2 B:GLU242 2.8 44.7 0.7 HB2 B:ASN121 2.8 30.5 0.3 HG3 B:GLU242 2.8 42.9 0.3 C5 B:RB7301 2.9 19.4 0.3 C1 B:RB7301 2.9 17.9 0.3 HD22 B:ASN121 3.0 39.1 0.7 O B:HOH461 3.1 43.0 1.0 ND2 B:ASN121 3.1 32.6 0.7 C B:RB7301 3.1 17.7 0.3 HG22 B:ILE120 3.2 25.5 1.0 HD23 B:LEU245 3.2 28.4 1.0 HA B:ASN121 3.4 27.9 0.3 HA B:ASN121 3.4 29.1 0.7 HA B:GLU242 3.4 33.4 0.3 HA B:GLU242 3.4 32.8 0.7 H B:ASN121 3.4 25.7 0.3 H B:ASN121 3.4 26.1 0.7 O B:THR117 3.5 20.8 1.0 N B:ASN121 3.5 21.4 0.3 N B:ASN121 3.6 21.8 0.7 CB B:ASN121 3.6 27.9 0.7 HB B:ILE120 3.6 23.8 1.0 CB B:ASN121 3.6 25.4 0.3 CG B:GLU242 3.7 37.2 0.7 CA B:ASN121 3.7 24.2 0.7 HB3 B:GLU242 3.7 38.6 0.7 CA B:ASN121 3.7 23.3 0.3 HB2 B:GLU242 3.7 38.1 0.3 CG B:GLU242 3.7 35.7 0.3 O B:HOH507 3.8 41.1 0.7 HD21 B:ASN121 4.0 39.1 0.7 HB B:THR117 4.0 29.3 1.0 CB B:GLU242 4.0 32.2 0.7 CG2 B:ILE120 4.0 21.3 1.0 HA B:THR117 4.0 25.5 1.0 CB B:GLU242 4.0 31.8 0.3 CD2 B:LEU245 4.1 23.6 1.0 HD22 B:LEU245 4.1 28.4 1.0 HB3 B:ASN121 4.1 30.5 0.3 HB3 B:ASN121 4.1 33.5 0.7 CA B:GLU242 4.2 27.4 0.7 HB2 B:ASN121 4.2 33.5 0.7 CA B:GLU242 4.2 27.8 0.3 OE2 B:GLU242 4.2 44.3 0.7 C4 B:RB7301 4.2 19.1 0.3 C2 B:RB7301 4.2 17.1 0.3 C B:ILE120 4.2 20.2 1.0 CB B:ILE120 4.2 19.8 1.0 HG2 B:GLU242 4.3 42.9 0.3 HG21 B:ILE120 4.3 25.5 1.0 CD B:GLU242 4.3 41.9 0.7 HG3 B:GLU242 4.4 44.7 0.7 C B:THR117 4.4 21.1 1.0 HB3 B:LEU245 4.5 26.8 1.0 HD21 B:LEU245 4.5 28.4 1.0 HG21 B:VAL228 4.5 23.1 1.0 CA B:THR117 4.6 21.2 1.0 CD B:GLU242 4.6 39.1 0.3 C3 B:RB7301 4.7 18.1 0.3 CB B:THR117 4.7 24.4 1.0 CG B:ASN121 4.7 27.4 0.3 HG23 B:ILE120 4.8 25.5 1.0 CA B:ILE120 4.8 19.1 1.0 OD1 B:ASN121 4.8 28.4 0.3 O B:ILE120 4.8 20.2 1.0 HG22 B:THR117 4.8 29.4 1.0 OE1 B:GLU242 4.9 40.0 0.3 HB2 B:GLU242 5.0 38.6 0.7 HB3 B:GLU242 5.0 38.1 0.3

T.B.Garbers, P.Neumann, J.Wollenhaupt, M.S.Weiss, R.Ficner. Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X-Entry F04 To Be Published.