Bromine in PDB 6i3a: Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein

The structure of Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein, PDB code: 6i3a was solved by B.Mylemans, H.Noguchi, E.Deridder, A.R.D.Voet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.14 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.196, 56.892, 69.952, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 20.9

The binding sites of Bromine atom in the Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein (pdb code 6i3a). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 7 binding sites of Bromine where determined in the Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein, PDB code: 6i3a:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7;

Bromine binding site 1 out of 7 in the Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein


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 V22PIZZA6-Ayw, A Circularly Permuted Designer Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:26.6 occ:0.63 NH1 A:ARG203 3.1 17.6 1.0 CG2 A:VAL216 3.9 14.5 1.0 CD A:ARG203 4.1 13.5 1.0 CZ A:ARG203 4.2 15.2 1.0 O A:HOH656 4.4 41.6 1.0 NE A:ARG203 4.6 14.8 1.0 CG1 A:VAL216 4.8 14.7 1.0 CB A:VAL216 4.9 12.6 1.0

Bromine binding site 2 out of 7 in the Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein


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 V22PIZZA6-Ayw, A Circularly Permuted Designer Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:20.6 occ:0.63 OG1 A:THR87 3.2 15.6 1.0 O A:HOH584 3.5 37.7 1.0 N A:ASN86 3.6 22.7 1.0 N A:THR87 3.8 17.9 1.0 CB A:ASN86 3.8 22.8 1.0 CA A:ASN86 4.0 21.6 1.0 C A:ASN86 4.0 22.1 1.0 CB A:THR87 4.0 17.3 1.0 OG A:SER85 4.1 24.9 1.0 CA A:THR87 4.5 15.3 1.0 O A:ASN86 4.7 23.7 1.0 C A:SER85 4.7 29.3 1.0 O A:HOH667 4.8 43.5 1.0 ND2 A:ASN86 4.9 40.1 1.0 CG A:ASN86 4.9 33.1 1.0 CA A:SER85 4.9 22.8 1.0

Bromine binding site 3 out of 7 in the Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Br303 b:20.7 occ:0.37 NZ A:LYS164 3.3 39.7 1.0 O A:HOH439 3.5 24.6 1.0 CZ2 A:TRP153 3.9 20.3 1.0 O A:HOH619 4.0 38.1 1.0 CD A:LYS164 4.1 25.8 1.0 CE A:LYS164 4.2 38.7 1.0 O A:HOH594 4.2 23.3 1.0 CA A:GLY192 4.4 13.4 0.4 CH2 A:TRP153 4.4 19.3 1.0 CB A:ALA209 4.5 24.0 1.0 CG2 A:THR151 4.7 13.4 1.0 OG1 A:THR151 4.9 18.7 1.0 CE2 A:TRP153 5.0 15.5 1.0

Bromine binding site 4 out of 7 in the Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Br304 b:40.0 occ:0.44 O A:HOH579 4.3 43.8 1.0 CA A:GLY126 4.5 25.3 1.0 O A:HOH564 4.8 43.1 1.0 N A:GLY126 5.0 33.0 1.0

Bromine binding site 5 out of 7 in the Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Br305 b:43.8 occ:0.48 CB A:SER268 3.2 19.8 0.5 OG A:SER268 3.3 19.7 0.6 O A:HOH646 3.3 39.8 1.0 CB A:SER268 3.6 15.1 0.6 CD2 A:HIS241 3.9 28.3 1.0 CA A:SER268 3.9 11.2 0.5 CA A:SER268 4.0 11.3 0.6 CB A:SER226 4.1 9.8 0.6 CB A:SER226 4.1 19.3 0.4 OG A:SER226 4.2 12.6 0.4 NE2 A:HIS241 4.3 26.3 1.0 O A:HOH405 4.4 42.6 1.0 OG A:SER268 4.4 26.2 0.5 O A:HOH632 4.5 36.4 1.0 OG A:SER226 4.5 24.7 0.6 O A:SER268 4.6 14.8 0.5 CD2 A:HIS283 4.6 34.8 1.0 CG A:HIS241 4.7 18.3 1.0 C A:SER268 4.7 14.4 0.5 CG A:HIS283 4.9 30.2 1.0 NE2 A:HIS283 4.9 54.9 1.0 C A:SER268 4.9 12.3 0.6 N A:SER268 5.0 13.4 0.6 N A:SER268 5.0 13.1 0.5 O A:PRO267 5.0 16.6 1.0

Bromine binding site 6 out of 7 in the Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Br306 b:27.2 occ:0.44 O A:HOH631 2.7 21.0 1.0 OG1 A:THR131 3.6 15.3 1.0 CE A:LYS122 4.2 19.6 1.0 CG2 A:THR131 4.4 13.1 1.0 CB A:THR131 4.4 13.2 1.0 NZ A:LYS122 4.6 24.4 1.0

Bromine binding site 7 out of 7 in the Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of V22PIZZA6-Ayw, A Circularly Permuted Designer Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Br307 b:24.4 occ:0.31 O A:HOH555 3.0 31.6 1.0 OG1 A:THR257 3.2 21.7 1.0 CD1 A:LEU259 3.8 20.2 1.0 O A:VAL258 3.9 16.4 1.0 CB A:THR257 3.9 21.8 1.0 CA A:LEU259 3.9 14.5 1.0 CG A:LEU259 4.0 18.1 1.0 C A:VAL258 4.0 14.3 1.0 N A:LEU259 4.1 15.9 1.0 CD A:LYS248 4.2 21.3 1.0 CD A:PRO260 4.4 15.8 1.0 N A:VAL258 4.5 14.4 1.0 CB A:LEU259 4.5 15.2 1.0 O A:HOH427 4.6 37.7 1.0 C A:THR257 4.6 13.8 1.0 NZ A:LYS248 4.7 42.8 1.0 O A:HOH614 4.9 30.7 1.0 CB A:LYS248 4.9 19.3 1.0 CG2 A:THR257 4.9 24.0 1.0 CA A:THR257 4.9 15.2 1.0 CA A:VAL258 4.9 13.1 1.0 O A:THR257 5.0 18.0 1.0

B.Mylemans, H.Noguchi, E.Deridder, A.R.D.Voet. Circularization and Circular Permutations of the Symmetric Designer Protein PIZZA6-Ayw To Be Published.