Bromine in PDB 5fpy: Structure of Hepatitis C Virus (Hcv) Full-Length NS3 Complex with Small-Molecule Ligand 5-Bromo-1-Methyl-1H-Indole-2- Carboxylic Acid (AT21457) in An Alternate Binding Site.

The structure of Structure of Hepatitis C Virus (Hcv) Full-Length NS3 Complex with Small-Molecule Ligand 5-Bromo-1-Methyl-1H-Indole-2- Carboxylic Acid (AT21457) in An Alternate Binding Site., PDB code: 5fpy was solved by T.G.Davies, H.Jhoti, R.F.Ludlow, H.K.Saini, I.J.Tickle, M.Verdonk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.99 / 2.52
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.902, 109.773, 142.004, 90.00, 90.00, 90.00
R / Rfree (%)	16.3 / 24.1

The binding sites of Bromine atom in the Structure of Hepatitis C Virus (Hcv) Full-Length NS3 Complex with Small-Molecule Ligand 5-Bromo-1-Methyl-1H-Indole-2- Carboxylic Acid (AT21457) in An Alternate Binding Site. (pdb code 5fpy). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Structure of Hepatitis C Virus (Hcv) Full-Length NS3 Complex with Small-Molecule Ligand 5-Bromo-1-Methyl-1H-Indole-2- Carboxylic Acid (AT21457) in An Alternate Binding Site., PDB code: 5fpy:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of Hepatitis C Virus (Hcv) Full-Length NS3 Complex with Small-Molecule Ligand 5-Bromo-1-Methyl-1H-Indole-2- Carboxylic Acid (AT21457) in An Alternate Binding Site.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Hepatitis C Virus (Hcv) Full-Length NS3 Complex with Small-Molecule Ligand 5-Bromo-1-Methyl-1H-Indole-2- Carboxylic Acid (AT21457) in An Alternate Binding Site. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1721 b:81.9 occ:0.74 BR8 A:R2N1721 0.0 81.9 0.7 C7 A:R2N1721 1.9 79.4 0.7 C6 A:R2N1721 2.8 78.2 0.7 C9 A:R2N1721 2.9 78.7 0.7 H6 A:R2N1721 2.9 77.9 0.7 H9 A:R2N1721 2.9 78.5 0.7 O A:VAL432 3.7 37.1 1.0 OD1 A:ASN556 3.8 46.1 1.0 OE1 A:GLN434 3.9 47.3 1.0 O A:HOH2272 4.0 41.9 1.0 CD A:GLN434 4.0 57.7 1.0 C10 A:R2N1721 4.1 78.4 0.7 C5 A:R2N1721 4.2 78.2 0.7 C A:VAL432 4.3 37.4 1.0 NE2 A:GLN434 4.3 53.9 1.0 O A:HOH2269 4.3 66.3 1.0 CA A:THR433 4.4 32.5 1.0 CG A:GLN434 4.5 47.5 1.0 CG1 A:VAL432 4.5 38.0 1.0 C A:THR433 4.6 36.6 1.0 N A:THR433 4.6 32.9 1.0 C11 A:R2N1721 4.7 78.7 0.7 N A:GLN434 4.7 32.4 1.0 H10 A:R2N1721 4.9 78.3 0.7 CB A:VAL432 4.9 39.0 1.0 CG A:ASN556 5.0 50.1 1.0

Bromine binding site 2 out of 2 in the Structure of Hepatitis C Virus (Hcv) Full-Length NS3 Complex with Small-Molecule Ligand 5-Bromo-1-Methyl-1H-Indole-2- Carboxylic Acid (AT21457) in An Alternate Binding Site.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Hepatitis C Virus (Hcv) Full-Length NS3 Complex with Small-Molecule Ligand 5-Bromo-1-Methyl-1H-Indole-2- Carboxylic Acid (AT21457) in An Alternate Binding Site. within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1721 b:73.3 occ:0.73 BR8 B:R2N1721 0.0 73.3 0.7 C7 B:R2N1721 1.9 67.3 0.7 C9 B:R2N1721 2.9 64.2 0.7 C6 B:R2N1721 2.9 65.8 0.7 H20 B:R2N1721 2.9 64.2 0.7 H19 B:R2N1721 2.9 66.1 0.7 O B:HOH2231 3.3 42.0 1.0 CG B:GLN434 3.8 37.9 1.0 CD B:GLN434 3.9 48.1 1.0 O B:VAL432 4.0 41.6 1.0 OE1 B:GLN434 4.1 50.8 1.0 C10 B:R2N1721 4.2 63.0 0.7 C5 B:R2N1721 4.2 63.1 0.7 NE2 B:GLN434 4.3 40.5 1.0 N B:GLN434 4.5 33.5 1.0 C B:VAL432 4.6 40.2 1.0 C B:THR433 4.6 38.2 1.0 CA B:THR433 4.6 36.0 1.0 CG1 B:VAL432 4.7 35.5 1.0 ND2 B:ASN556 4.7 70.7 1.0 C11 B:R2N1721 4.7 63.3 0.7 CB B:GLN434 4.8 33.6 1.0 N B:THR433 4.9 36.1 1.0 H10 B:R2N1721 4.9 62.8 0.7

R.F.Ludlow, M.L.Verdonk, H.K.Saini, I.J.Tickle, H.Jhoti. Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.Usa V. 112 15910 2015.
ISSN: ISSN 0027-8424
PubMed: 26655740
DOI: 10.1073/PNAS.1518946112