Bromine in PDB 5cxr: Influenza Endonuclease Complexed with 4-Bromopyrazole

The structure of Influenza Endonuclease Complexed with 4-Bromopyrazole, PDB code: 5cxr was solved by J.D.Bauman, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.48 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	87.905, 102.451, 66.062, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 19.8

The structure of Influenza Endonuclease Complexed with 4-Bromopyrazole also contains other interesting chemical elements:

Manganese

(Mn)

3 atoms

The binding sites of Bromine atom in the Influenza Endonuclease Complexed with 4-Bromopyrazole (pdb code 5cxr). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the Influenza Endonuclease Complexed with 4-Bromopyrazole, PDB code: 5cxr:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the Influenza Endonuclease Complexed with 4-Bromopyrazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Influenza Endonuclease Complexed with 4-Bromopyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br305 b:60.9 occ:1.00 BR4 A:BYZ305 0.0 60.9 1.0 C4 A:BYZ305 1.9 77.2 1.0 C3 A:BYZ305 2.9 71.1 1.0 C5 A:BYZ305 3.0 70.9 1.0 HB2 A:LEU175 3.0 30.7 1.0 HA2 A:GLY152 3.0 34.2 1.0 HA A:PHE150 3.1 42.6 1.0 H A:GLY152 3.2 29.8 1.0 H3 A:BYZ305 3.3 85.3 1.0 H1 A:BYZ305 3.3 85.1 1.0 O A:PHE150 3.4 39.7 1.0 N A:GLY152 3.4 24.8 1.0 O A:SER149 3.4 28.0 1.0 O A:LYS172 3.5 22.8 1.0 C A:PHE150 3.5 34.9 1.0 HB3 A:LEU175 3.6 30.7 1.0 CA A:GLY152 3.6 28.5 1.0 HA A:LYS172 3.7 25.2 1.0 CB A:LEU175 3.7 25.6 1.0 HB3 A:LYS172 3.7 25.4 1.0 CA A:PHE150 3.8 35.5 1.0 H A:PHE176 3.8 27.3 1.0 HB2 A:PHE176 3.8 26.8 1.0 HA3 A:GLY152 3.9 34.2 1.0 HD12 A:LEU175 4.0 27.0 1.0 N A:PHE176 4.0 22.7 1.0 N2 A:BYZ305 4.0 65.8 1.0 HG2 A:LYS172 4.1 24.6 1.0 N1 A:BYZ305 4.1 65.0 1.0 N A:THR151 4.1 29.4 1.0 C A:THR151 4.2 33.1 1.0 HA A:PHE176 4.2 26.0 1.0 CA A:LYS172 4.3 21.0 1.0 C A:LYS172 4.3 26.3 1.0 O A:HOH460 4.3 25.9 1.0 HD13 A:LEU175 4.3 27.0 1.0 CB A:LYS172 4.4 21.2 1.0 C A:SER149 4.4 28.1 1.0 C A:LEU175 4.4 29.7 1.0 CA A:PHE176 4.5 21.6 1.0 CD1 A:LEU175 4.5 22.5 1.0 HA A:THR151 4.5 39.1 1.0 CA A:THR151 4.6 32.6 1.0 N A:PHE150 4.6 23.7 1.0 CB A:PHE176 4.6 22.3 1.0 H A:THR151 4.6 35.3 1.0 CA A:LEU175 4.7 20.5 1.0 CG A:LYS172 4.7 20.5 1.0 CG A:LEU175 4.7 20.1 1.0 HD1 A:PHE150 4.8 40.8 1.0 O A:THR151 4.9 29.2 1.0 HB3 A:PHE150 5.0 29.0 1.0 CB A:PHE150 5.0 24.2 1.0 H041 A:BYZ305 5.0 79.0 1.0 O A:LEU175 5.0 23.2 1.0 C A:GLY152 5.0 31.9 1.0 HD1 A:PHE176 5.0 57.8 1.0

Bromine binding site 2 out of 5 in the Influenza Endonuclease Complexed with 4-Bromopyrazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Influenza Endonuclease Complexed with 4-Bromopyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br306 b:76.8 occ:1.00 BR4 A:BYZ306 0.0 76.8 1.0 C4 A:BYZ306 1.9 73.4 1.0 C3 A:BYZ306 2.9 59.0 1.0 HB2 A:ALA20 3.0 42.3 1.0 C5 A:BYZ306 3.0 56.6 1.0 H A:GLY81 3.0 33.7 1.0 HA2 A:GLY81 3.1 33.7 1.0 H3 A:BYZ306 3.3 70.8 1.0 H1 A:BYZ306 3.3 68.0 1.0 OE2 A:GLU80 3.4 28.5 1.0 O A:HOH446 3.5 36.0 1.0 HB1 A:ALA20 3.5 42.3 1.0 O A:ARG82 3.5 28.1 1.0 CA A:GLY81 3.6 28.1 1.0 N A:GLY81 3.6 28.1 1.0 CB A:ALA20 3.6 35.2 1.0 C A:GLY81 3.8 29.1 1.0 H A:ARG82 3.8 40.3 1.0 N A:ARG82 3.9 33.5 1.0 HA A:ALA20 3.9 40.6 1.0 O A:HOH429 4.0 47.9 1.0 N2 A:BYZ306 4.1 66.9 1.0 N1 A:BYZ306 4.1 53.8 1.0 O A:HOH465 4.1 35.4 1.0 C A:ARG82 4.2 29.0 1.0 H1 A:BYZ308 4.3 0.9 1.0 CA A:ALA20 4.3 33.8 1.0 O A:GLY81 4.4 28.3 1.0 HB3 A:ALA20 4.4 42.3 1.0 O A:HOH493 4.5 52.9 1.0 N1 A:BYZ308 4.5 0.9 1.0 HA3 A:GLY81 4.5 33.7 1.0 O A:HOH529 4.5 52.3 1.0 CD A:GLU80 4.6 24.6 1.0 HA A:ASP83 4.6 41.5 1.0 CA A:ARG82 4.7 34.0 1.0 HE2 A:TYR24 4.7 98.4 1.0 C5 A:BYZ308 4.8 0.6 1.0 C A:GLU80 4.9 24.2 1.0 HA A:GLU80 4.9 25.9 1.0 O A:LEU16 4.9 25.9 1.0 HG3 A:GLU80 4.9 26.6 1.0

Bromine binding site 3 out of 5 in the Influenza Endonuclease Complexed with 4-Bromopyrazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Influenza Endonuclease Complexed with 4-Bromopyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br307 b:90.7 occ:1.00 BR4 A:BYZ307 0.0 90.7 1.0 C4 A:BYZ307 1.9 96.3 1.0 C3 A:BYZ307 2.9 89.7 1.0 C5 A:BYZ307 3.0 88.3 1.0 HA A:ARG185 3.2 37.8 1.0 HG2 A:ARG185 3.2 35.6 1.0 H3 A:BYZ307 3.3 0.6 1.0 HG2 A:PRO-3 3.3 63.9 1.0 H1 A:BYZ307 3.3 1.0 1.0 HA3 A:GLY-1 3.5 33.0 1.0 O A:PRO-3 3.6 35.3 1.0 H A:GLY-1 3.7 34.3 1.0 HB3 A:ARG185 3.7 32.1 1.0 N A:GLY-1 3.8 28.6 1.0 HA2 A:GLY-1 3.9 33.0 1.0 CA A:GLY-1 4.0 27.5 1.0 CA A:ARG185 4.0 31.5 1.0 CG A:ARG185 4.0 29.7 1.0 N2 A:BYZ307 4.1 81.4 1.0 CB A:ARG185 4.1 26.8 1.0 N1 A:BYZ307 4.1 80.4 1.0 HB2 A:PRO-3 4.2 46.6 1.0 CG A:PRO-3 4.2 53.3 1.0 O A:HOH427 4.3 40.9 1.0 C A:PRO-3 4.4 39.7 1.0 C A:LEU-2 4.5 35.8 1.0 O A:ARG185 4.6 29.2 1.0 HG3 A:ARG185 4.6 35.6 1.0 HG3 A:PRO-3 4.7 63.9 1.0 CB A:PRO-3 4.7 38.8 1.0 O A:SER184 4.7 29.3 1.0 C A:ARG185 4.7 28.3 1.0 HD3 A:ARG185 4.7 39.9 1.0 HA A:LEU-2 4.9 37.6 1.0 O A:HOH479 4.9 25.3 1.0 CD A:ARG185 5.0 33.2 1.0

Bromine binding site 4 out of 5 in the Influenza Endonuclease Complexed with 4-Bromopyrazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Influenza Endonuclease Complexed with 4-Bromopyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br308 b:0.9 occ:1.00 BR4 A:BYZ308 0.0 0.9 1.0 C4 A:BYZ308 1.9 0.5 1.0 C3 A:BYZ308 2.9 0.3 1.0 C5 A:BYZ308 2.9 0.6 1.0 OE1 A:GLU26 3.0 48.4 1.0 H1 A:BYZ308 3.2 0.9 1.0 HD2 A:TYR24 3.3 89.7 1.0 H3 A:BYZ308 3.3 0.7 1.0 HD11 A:ILE38 3.3 29.7 1.0 HB2 A:TYR24 3.6 67.9 1.0 OE2 A:GLU26 3.6 55.1 1.0 CD2 A:TYR24 3.7 74.7 1.0 CD A:GLU26 3.7 54.1 1.0 HD13 A:ILE38 3.8 29.7 1.0 CD1 A:ILE38 4.0 24.7 1.0 N2 A:BYZ308 4.0 0.8 1.0 HD3 A:LYS34 4.1 57.0 1.0 HA A:MET21 4.1 43.2 1.0 N1 A:BYZ308 4.1 0.9 1.0 CG A:TYR24 4.1 69.1 1.0 CB A:TYR24 4.2 56.6 1.0 HB3 A:TYR24 4.2 67.9 1.0 CE2 A:TYR24 4.3 82.0 1.0 HG2 A:MET21 4.4 29.9 1.0 HG12 A:ILE38 4.4 24.9 1.0 HE2 A:TYR24 4.5 98.4 1.0 O A:ALA20 4.7 31.7 1.0 HZ3 A:LYS34 4.7 79.1 1.0 HD12 A:ILE38 4.7 29.7 1.0 HB1 A:ALA20 4.8 42.3 1.0 CG1 A:ILE38 4.8 20.7 1.0 CA A:MET21 5.0 36.0 1.0 H041 A:BYZ308 5.0 1.0 1.0 CD A:LYS34 5.0 47.5 1.0

Bromine binding site 5 out of 5 in the Influenza Endonuclease Complexed with 4-Bromopyrazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Influenza Endonuclease Complexed with 4-Bromopyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br309 b:0.0 occ:1.00 BR4 A:BYZ309 0.0 0.0 1.0 C4 A:BYZ309 1.9 0.0 1.0 HD11 A:ILE13 2.7 62.5 1.0 C3 A:BYZ309 2.9 0.4 1.0 C5 A:BYZ309 2.9 0.9 1.0 H1 A:BYZ309 3.2 0.5 1.0 HD12 A:ILE13 3.2 62.5 1.0 H3 A:BYZ309 3.3 0.5 1.0 HG3 A:GLU43 3.3 39.9 1.0 CD1 A:ILE13 3.4 52.0 1.0 O A:HOH422 3.7 26.0 1.0 OE2 A:GLU43 3.9 60.9 1.0 HB2 A:ASN10 3.9 41.8 1.0 N2 A:BYZ309 4.0 0.0 1.0 N1 A:BYZ309 4.0 0.4 1.0 HD13 A:ILE13 4.0 62.5 1.0 HD2 A:PHE46 4.1 65.1 1.0 HG13 A:ILE13 4.1 42.1 1.0 HB3 A:ASN10 4.1 41.8 1.0 CG A:GLU43 4.2 33.2 1.0 CG1 A:ILE13 4.4 35.1 1.0 CB A:ASN10 4.5 34.8 1.0 CD A:GLU43 4.5 43.9 1.0 HE1 A:MET12 4.6 85.9 1.0 HG2 A:GLU43 4.6 39.9 1.0 HE3 A:MET12 4.7 85.9 1.0 HB2 A:PHE46 4.7 32.8 1.0 HA A:GLU43 4.7 34.8 1.0 HG12 A:ILE13 4.8 42.1 1.0 H A:ASN10 4.9 26.8 1.0 HB3 A:PHE46 4.9 32.8 1.0 H041 A:BYZ309 5.0 0.2 1.0

J.D.Bauman, J.J.Harrison, E.Arnold. Rapid Experimental Sad Phasing and Hot-Spot Identification with Halogenated Fragments. Iucrj V. 3 51 2016.
ISSN: ESSN 2052-2525
PubMed: 26870381
DOI: 10.1107/S2052252515021259