Bromine in PDB 3ssk: Engineered High-Affinity Halide-Binding Protein Derived From Yfp: Bromide Complex

The structure of Engineered High-Affinity Halide-Binding Protein Derived From Yfp: Bromide Complex, PDB code: 3ssk was solved by W.Wang, J.S.Grimley, L.S.Beese, H.W.Hellinga, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.45 / 1.36
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.379, 62.361, 69.629, 90.00, 90.00, 90.00
R / Rfree (%)	12.9 / 17.2

The binding sites of Bromine atom in the Engineered High-Affinity Halide-Binding Protein Derived From Yfp: Bromide Complex (pdb code 3ssk). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Engineered High-Affinity Halide-Binding Protein Derived From Yfp: Bromide Complex, PDB code: 3ssk:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Engineered High-Affinity Halide-Binding Protein Derived From Yfp: Bromide Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Engineered High-Affinity Halide-Binding Protein Derived From Yfp: Bromide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br260 b:21.1 occ:0.60 HH21 A:ARG96 2.6 20.3 1.0 HE A:ARG96 2.6 18.6 1.0 HD21 A:ASN185 2.6 26.0 1.0 HE21 A:GLN69 2.6 37.0 1.0 HG11 A:VAL163 3.0 26.5 1.0 HG21 A:VAL163 3.0 22.0 1.0 HB A:VAL163 3.1 23.8 1.0 HB3 A:ALA183 3.1 20.9 1.0 HE22 A:GLN94 3.3 28.5 1.0 HB1 A:ALA183 3.3 20.9 1.0 NH2 A:ARG96 3.4 17.0 1.0 NE A:ARG96 3.4 15.6 1.0 NE2 A:GLN69 3.5 30.9 1.0 ND2 A:ASN185 3.5 21.8 1.0 CB A:ALA183 3.6 17.5 1.0 HG3 A:GLN94 3.6 20.0 1.0 CB A:VAL163 3.7 19.9 1.0 HE2 A:PHE165 3.7 22.4 1.0 CG1 A:VAL163 3.7 22.2 1.0 HB2 A:ALA183 3.7 20.9 1.0 CG2 A:VAL163 3.7 18.4 1.0 NE2 A:GLN94 3.8 23.8 1.0 OE1 A:GLN69 3.8 22.1 1.0 CZ A:ARG96 3.8 13.7 1.0 HD22 A:ASN185 3.9 26.0 1.0 HH22 A:ARG96 4.0 20.3 1.0 HG12 A:VAL163 4.0 26.5 1.0 CD A:GLN69 4.1 22.1 1.0 HG23 A:VAL163 4.1 22.0 1.0 HE21 A:GLN94 4.1 28.5 1.0 HE22 A:GLN69 4.1 37.0 1.0 CD A:GLN94 4.3 20.1 1.0 CG A:GLN94 4.4 16.7 1.0 HG2 A:ARG96 4.4 19.2 1.0 CG A:ASN185 4.4 24.2 1.0 HG13 A:VAL163 4.5 26.5 1.0 HG22 A:VAL163 4.5 22.0 1.0 OD1 A:ASN185 4.5 20.9 1.0 CE2 A:PHE165 4.6 18.8 1.0 CD A:ARG96 4.6 16.1 1.0 HG11 A:VAL150 4.6 26.0 1.0 HG2 A:GLN94 4.7 20.0 1.0 HD3 A:ARG96 4.7 19.3 1.0 HZ A:PHE84 4.8 22.2 1.0 HE2 A:PHE84 4.9 22.7 1.0 HG13 A:VAL150 4.9 26.0 1.0 CG A:ARG96 4.9 16.0 1.0 HZ A:PHE165 5.0 21.1 1.0

Bromine binding site 2 out of 3 in the Engineered High-Affinity Halide-Binding Protein Derived From Yfp: Bromide Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Engineered High-Affinity Halide-Binding Protein Derived From Yfp: Bromide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br261 b:21.1 occ:0.47 H A:TRP57 2.6 14.5 1.0 O A:HOH426 2.6 29.2 1.0 O A:HOH348 3.1 27.4 1.0 O A:HOH289 3.1 20.7 1.0 HA A:PRO56 3.1 15.9 1.0 HD3 A:PRO58 3.2 15.2 1.0 HD1 A:TYR143 3.2 19.1 1.0 HB2 A:TRP57 3.2 14.9 1.0 O A:HOH381 3.2 31.5 1.0 N A:TRP57 3.3 12.1 1.0 HB3 A:PRO56 3.5 18.5 1.0 HD2 A:PRO58 3.5 15.2 1.0 CD A:PRO58 3.8 12.8 1.0 CA A:PRO56 3.8 13.3 1.0 CD1 A:TRP57 3.8 13.5 1.0 CB A:TRP57 4.0 12.5 1.0 CD1 A:TYR143 4.0 16.0 1.0 C A:PRO56 4.1 12.2 1.0 CB A:PRO56 4.1 15.5 1.0 CA A:TRP57 4.2 12.3 1.0 O A:HOH431 4.2 40.1 1.0 HE1 A:TYR143 4.3 16.8 1.0 O A:HOH278 4.3 16.9 1.0 CG A:TRP57 4.3 12.5 1.0 HB2 A:TYR143 4.4 16.4 1.0 HD1 A:HIS139 4.4 34.3 1.0 CE1 A:TYR143 4.5 14.1 1.0 HB2 A:PRO56 4.6 18.5 1.0 HZ1 A:LYS209 4.7 19.5 1.0 HB3 A:TRP57 4.8 14.9 1.0 O A:HOH415 4.8 35.0 1.0 HG2 A:PRO58 4.8 15.9 1.0 HA A:TYR143 4.8 16.2 1.0 N A:PRO58 4.8 12.2 1.0 CG A:PRO58 4.8 13.3 1.0 O A:HOH445 4.9 50.0 1.0 CG A:TYR143 4.9 13.8 1.0 HA A:TRP57 5.0 14.7 1.0

Bromine binding site 3 out of 3 in the Engineered High-Affinity Halide-Binding Protein Derived From Yfp: Bromide Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Engineered High-Affinity Halide-Binding Protein Derived From Yfp: Bromide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br262 b:25.9 occ:0.30 H A:LEU207 2.2 16.3 1.0 HA A:ASN144 2.7 16.5 1.0 HA A:ALA206 2.8 15.9 1.0 O A:HOH374 2.9 28.0 1.0 N A:LEU207 3.1 13.6 1.0 O A:HOH323 3.2 30.4 1.0 O A:HOH366 3.2 38.1 1.0 H A:TYR145 3.3 16.7 1.0 HG A:LEU207 3.3 20.6 1.0 HB2 A:LEU207 3.5 16.4 1.0 CA A:ASN144 3.6 13.8 1.0 HB2 A:ASN144 3.6 19.7 1.0 CA A:ALA206 3.7 13.4 1.0 N A:TYR145 3.7 14.0 1.0 O A:LEU207 3.8 18.4 1.0 C A:ALA206 3.9 12.3 1.0 CB A:ASN144 3.9 16.5 1.0 CA A:LEU207 4.0 13.0 1.0 HB3 A:ASN144 4.0 19.7 1.0 CB A:LEU207 4.0 13.8 1.0 C A:ASN144 4.0 13.9 1.0 CG A:LEU207 4.1 17.3 1.0 O A:HOH351 4.1 37.7 1.0 HB1 A:ALA206 4.2 19.7 1.0 O A:HOH527 4.2 40.7 1.0 HB2 A:TYR145 4.2 16.9 1.0 O A:SER205 4.2 19.9 1.0 C A:LEU207 4.3 14.3 1.0 O A:HOH510 4.4 45.2 1.0 CB A:ALA206 4.4 16.5 1.0 O A:TYR143 4.5 16.0 1.0 HB3 A:TYR145 4.5 16.9 1.0 O A:TYR145 4.7 19.7 1.0 CB A:TYR145 4.7 14.2 1.0 N A:ASN144 4.7 14.0 1.0 N A:ALA206 4.7 12.8 1.0 HB2 A:ALA206 4.7 19.7 1.0 CA A:TYR145 4.7 12.7 1.0 HD12 A:LEU207 4.7 20.1 1.0 HD23 A:LEU207 4.8 22.1 1.0 HA A:LEU207 4.8 15.5 1.0 C A:SER205 4.8 14.6 1.0 HB3 A:LEU207 4.9 16.4 1.0

W.Wang, J.S.Grimley, G.J.Augustine, L.S.Beese, H.W.Hellinga. Determination of Engineered Chloride-Binding Site Structures in Fluorescent Proteins Reveals Principles of Halide Recognition To Be Published.