Bromine in PDB 3p8n: Crystal Structure of Hcv NS3/NS4A Protease Complexed with Bi 201335

All present enzymatic activity of Crystal Structure of Hcv NS3/NS4A Protease Complexed with Bi 201335:
3.4.21.98;

The structure of Crystal Structure of Hcv NS3/NS4A Protease Complexed with Bi 201335, PDB code: 3p8n was solved by C.T.Lemke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 1.90
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	94.874, 94.874, 81.880, 90.00, 90.00, 120.00
R / Rfree (%)	20.3 / 24.2

The structure of Crystal Structure of Hcv NS3/NS4A Protease Complexed with Bi 201335 also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of Hcv NS3/NS4A Protease Complexed with Bi 201335 (pdb code 3p8n). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Hcv NS3/NS4A Protease Complexed with Bi 201335, PDB code: 3p8n:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Hcv NS3/NS4A Protease Complexed with Bi 201335


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 Hcv NS3/NS4A Protease Complexed with Bi 201335 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br188 b:35.4 occ:1.00 BR44 A:L4T188 0.0 35.4 1.0 C43 A:L4T188 1.9 32.3 1.0 C38 A:L4T188 2.8 31.2 1.0 C42 A:L4T188 2.9 31.9 1.0 O A:ASP79 3.0 33.8 1.0 O45 A:L4T188 3.0 32.5 1.0 N37 A:L4T188 3.1 31.0 1.0 O A:HOH223 3.6 44.8 1.0 NH1 A:ARG155 3.8 22.7 1.0 O A:HOH259 3.9 57.1 1.0 C A:GLN80 3.9 30.9 1.0 C A:ASP79 3.9 34.7 1.0 CB A:ASP81 4.0 27.2 1.0 CA A:GLN80 4.1 34.2 1.0 O A:GLN80 4.2 29.7 1.0 N A:ASP81 4.2 27.9 1.0 O A:HOH262 4.2 57.9 1.0 C41 A:L4T188 4.2 32.4 1.0 CD A:ARG155 4.2 26.4 1.0 C39 A:L4T188 4.3 31.0 1.0 CZ A:ARG155 4.3 28.8 1.0 C46 A:L4T188 4.4 35.0 1.0 N A:GLN80 4.5 33.5 1.0 C36 A:L4T188 4.5 32.5 1.0 NE A:ARG155 4.5 26.9 1.0 CA A:ASP81 4.8 27.2 1.0 C48 A:L4T188 4.8 32.9 1.0 C40 A:L4T188 4.8 31.9 1.0 O A:VAL78 5.0 31.8 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Hcv NS3/NS4A Protease Complexed with Bi 201335


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 Hcv NS3/NS4A Protease Complexed with Bi 201335 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br188 b:34.3 occ:1.00 BR44 B:L4T188 0.0 34.3 1.0 C43 B:L4T188 1.9 31.6 1.0 C38 B:L4T188 2.9 28.8 1.0 C42 B:L4T188 2.9 29.7 1.0 O45 B:L4T188 3.0 29.6 1.0 O B:ASP79 3.0 28.8 1.0 N37 B:L4T188 3.1 29.8 1.0 O B:HOH266 3.5 56.2 1.0 C B:GLN80 3.9 30.1 1.0 NH1 B:ARG155 3.9 24.3 1.0 C B:ASP79 4.0 31.0 1.0 CB B:ASP81 4.0 27.8 1.0 CA B:GLN80 4.0 31.2 1.0 O B:GLN80 4.1 26.4 1.0 N B:ASP81 4.1 28.8 1.0 CD B:ARG155 4.2 22.7 1.0 C41 B:L4T188 4.2 29.2 1.0 C39 B:L4T188 4.3 29.7 1.0 CZ B:ARG155 4.4 26.7 1.0 N B:GLN80 4.5 29.6 1.0 C46 B:L4T188 4.5 31.8 1.0 NE B:ARG155 4.5 22.4 1.0 C36 B:L4T188 4.5 30.9 1.0 NE2 B:GLN80 4.6 45.2 1.0 CA B:ASP81 4.7 27.7 1.0 C48 B:L4T188 4.8 31.3 1.0 C40 B:L4T188 4.9 28.8 1.0 O B:VAL78 5.0 29.6 1.0

C.T.Lemke, N.Goudreau, S.Zhao, O.Hucke, D.Thibeault, M.Llinas-Brunet, P.W.White. Combined X-Ray, uc(Nmr), and Kinetic Analyses Reveal Uncommon Binding Characteristics of the Hepatitis C Virus NS3-NS4A Protease Inhibitor Bi 201335. J.Biol.Chem. V. 286 11434 2011.
ISSN: ISSN 0021-9258
PubMed: 21270126
DOI: 10.1074/JBC.M110.211417