Bromine in PDB 3ni3: 54-Membered Ring Macrocyclic Beta-Sheet Peptide

The structure of 54-Membered Ring Macrocyclic Beta-Sheet Peptide, PDB code: 3ni3 was solved by M.R.Sawaya, D.Eisenberg, J.S.Nowick, T.P.Korman, O.Khakshoor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.41 / 1.34
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.045, 64.194, 64.247, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 15.7

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 19;

Binding sites:

The binding sites of Bromine atom in the 54-Membered Ring Macrocyclic Beta-Sheet Peptide (pdb code 3ni3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 19 binding sites of Bromine where determined in the 54-Membered Ring Macrocyclic Beta-Sheet Peptide, PDB code: 3ni3:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 19 in the 54-Membered Ring Macrocyclic Beta-Sheet Peptide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of 54-Membered Ring Macrocyclic Beta-Sheet Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Br7 b:11.1 occ:0.30 BR A:4BF7 0.0 11.1 0.3 BR A:4BF7 1.0 11.1 0.3 CZ A:4BF7 2.2 14.3 1.0 CE1 A:4BF7 2.9 16.0 1.0 CE2 A:4BF7 3.2 15.9 1.0 O J:HOH36 3.5 56.6 1.0 CB A:ORN9 3.6 13.9 1.0 C1 A:IPA13 3.8 20.3 1.0 CB J:TYR3 3.8 12.1 1.0 C2 A:IPA13 3.9 17.9 1.0 CD1 A:4BF7 4.2 14.2 1.0 CG J:TYR3 4.2 13.1 1.0 CG A:ORN9 4.3 15.4 1.0 CD2 A:4BF7 4.4 14.5 1.0 C3 A:IPA13 4.5 17.5 1.0 O B:HOH45 4.5 48.0 1.0 CD1 J:TYR3 4.5 15.4 1.0 CA A:ORN9 4.7 12.9 1.0 C A:ORN9 4.8 12.3 1.0 CG A:4BF7 4.8 12.6 1.0 O J:HOH33 4.9 30.5 1.0 O A:ORN9 5.0 14.8 1.0

Bromine binding site 2 out of 19 in the 54-Membered Ring Macrocyclic Beta-Sheet Peptide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of 54-Membered Ring Macrocyclic Beta-Sheet Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Br7 b:11.1 occ:0.30 BR A:4BF7 0.0 11.1 0.3 BR A:4BF7 1.0 11.1 0.3 CZ A:4BF7 2.2 14.3 1.0 CE2 A:4BF7 2.9 15.9 1.0 CE1 A:4BF7 3.3 16.0 1.0 O J:HOH36 3.4 56.6 1.0 O B:HOH45 3.5 48.0 1.0 CB A:ORN9 3.8 13.9 1.0 CB J:TYR3 4.1 12.1 1.0 CG J:TYR3 4.1 13.1 1.0 CG A:ORN9 4.1 15.4 1.0 CD2 A:4BF7 4.2 14.5 1.0 O B:HOH46 4.3 20.4 1.0 CD1 J:TYR3 4.3 15.4 1.0 CD1 A:4BF7 4.5 14.2 1.0 C1 A:IPA13 4.7 20.3 1.0 CD2 J:TYR3 4.8 13.3 1.0 CG A:4BF7 4.9 12.6 1.0 C2 A:IPA13 4.9 17.9 1.0 O B:HOH186 4.9 48.5 1.0

Bromine binding site 3 out of 19 in the 54-Membered Ring Macrocyclic Beta-Sheet Peptide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of 54-Membered Ring Macrocyclic Beta-Sheet Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Br7 b:19.1 occ:0.30 BR B:4BF7 0.0 19.1 0.3 BR B:4BF7 1.3 20.3 0.3 CZ B:4BF7 2.0 24.6 1.0 CE1 B:4BF7 2.7 23.3 1.0 CE2 B:4BF7 3.1 25.9 1.0 CB B:ORN9 3.9 15.8 1.0 CD1 B:4BF7 4.1 21.4 1.0 CD2 B:4BF7 4.4 23.7 1.0 C B:ORN9 4.7 13.5 1.0 O B:ORN9 4.7 14.9 1.0 CG B:4BF7 4.7 18.8 1.0 CA B:ORN9 4.8 14.2 1.0 CG B:ORN9 4.9 17.3 1.0

Bromine binding site 4 out of 19 in the 54-Membered Ring Macrocyclic Beta-Sheet Peptide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of 54-Membered Ring Macrocyclic Beta-Sheet Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Br7 b:20.3 occ:0.30 BR B:4BF7 0.0 20.3 0.3 BR B:4BF7 1.3 19.1 0.3 CZ B:4BF7 2.0 24.6 1.0 CE2 B:4BF7 2.6 25.9 1.0 CE1 B:4BF7 3.2 23.3 1.0 CB B:ORN9 3.9 15.8 1.0 CD2 B:4BF7 3.9 23.7 1.0 CD1 B:4BF7 4.3 21.4 1.0 CG B:ORN9 4.5 17.3 1.0 CG B:4BF7 4.7 18.8 1.0 O B:HOH63 4.7 33.3 1.0 O B:HOH148 4.7 31.9 1.0

Bromine binding site 5 out of 19 in the 54-Membered Ring Macrocyclic Beta-Sheet Peptide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of 54-Membered Ring Macrocyclic Beta-Sheet Peptide within 5.0Å range: probe atom residue distance (Å) B Occ C:Br7 b:11.0 occ:0.70 BR C:4BF7 0.0 11.0 0.7 CZ C:4BF7 1.9 11.1 1.0 CE1 C:4BF7 2.9 11.5 1.0 CE2 C:4BF7 2.9 11.6 1.0 O C:ORN9 3.8 11.3 1.0 CB C:ORN9 3.8 11.4 1.0 C C:ORN9 3.9 10.5 1.0 CD1 C:4BF7 4.2 10.8 1.0 CD2 C:4BF7 4.2 10.6 1.0 N8 C:HAO10 4.3 9.8 1.0 CA C:ORN9 4.4 10.5 1.0 N9 C:HAO10 4.5 9.0 1.0 CG C:4BF7 4.7 10.5 1.0 N C:ORN9 4.8 11.8 1.0

Bromine binding site 6 out of 19 in the 54-Membered Ring Macrocyclic Beta-Sheet Peptide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of 54-Membered Ring Macrocyclic Beta-Sheet Peptide within 5.0Å range: probe atom residue distance (Å) B Occ D:Br7 b:18.3 occ:0.30 BR D:4BF7 0.0 18.3 0.3 BR D:4BF7 1.4 19.4 0.3 CZ D:4BF7 2.1 24.3 1.0 CE1 D:4BF7 2.6 24.4 1.0 CE2 D:4BF7 3.3 25.3 1.0 CB D:ORN9 3.8 14.9 1.0 CD1 D:4BF7 4.0 22.5 1.0 CD2 D:4BF7 4.5 24.3 1.0 C D:ORN9 4.6 12.7 1.0 O D:ORN9 4.6 14.2 1.0 CA D:ORN9 4.7 13.2 1.0 CG D:4BF7 4.8 19.5 1.0 CG D:ORN9 4.8 16.8 1.0 N D:ORN9 5.0 15.3 1.0

Bromine binding site 7 out of 19 in the 54-Membered Ring Macrocyclic Beta-Sheet Peptide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of 54-Membered Ring Macrocyclic Beta-Sheet Peptide within 5.0Å range: probe atom residue distance (Å) B Occ D:Br7 b:19.4 occ:0.30 BR D:4BF7 0.0 19.4 0.3 BR D:4BF7 1.4 18.3 0.3 CZ D:4BF7 1.9 24.3 1.0 CE2 D:4BF7 2.7 25.3 1.0 CE1 D:4BF7 3.0 24.4 1.0 CB D:ORN9 3.9 14.9 1.0 CD2 D:4BF7 4.0 24.3 1.0 CD1 D:4BF7 4.2 22.5 1.0 CG D:ORN9 4.5 16.8 1.0 CG D:4BF7 4.6 19.5 1.0 O C:HOH160 4.7 33.0 1.0

Bromine binding site 8 out of 19 in the 54-Membered Ring Macrocyclic Beta-Sheet Peptide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of 54-Membered Ring Macrocyclic Beta-Sheet Peptide within 5.0Å range: probe atom residue distance (Å) B Occ E:Br7 b:13.3 occ:0.70 BR E:4BF7 0.0 13.3 0.7 CZ E:4BF7 1.9 12.7 1.0 CE2 E:4BF7 2.8 12.3 1.0 CE1 E:4BF7 2.9 13.1 1.0 O E:ORN9 3.8 13.9 1.0 CB E:ORN9 3.9 12.5 1.0 C E:ORN9 4.0 11.6 1.0 CD2 E:4BF7 4.1 11.1 1.0 CD1 E:4BF7 4.2 11.3 1.0 CA E:ORN9 4.5 11.8 1.0 N8 E:HAO10 4.5 10.9 1.0 CG E:4BF7 4.7 10.9 1.0 N9 E:HAO10 4.8 10.4 1.0 N E:ORN9 4.8 13.0 1.0

Bromine binding site 9 out of 19 in the 54-Membered Ring Macrocyclic Beta-Sheet Peptide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of 54-Membered Ring Macrocyclic Beta-Sheet Peptide within 5.0Å range: probe atom residue distance (Å) B Occ F:Br7 b:23.1 occ:0.40 BR F:4BF7 0.0 23.1 0.4 BR F:4BF7 1.6 20.1 0.4 CZ F:4BF7 2.2 23.3 1.0 CE1 F:4BF7 2.7 24.4 1.0 CE2 F:4BF7 3.5 24.2 1.0 CB F:ORN9 3.8 15.5 1.0 CD1 F:4BF7 4.1 22.1 1.0 C F:ORN9 4.5 13.1 1.0 O F:ORN9 4.5 14.1 1.0 CD2 F:4BF7 4.6 23.1 1.0 CA F:ORN9 4.7 14.7 1.0 CG F:ORN9 4.8 16.5 1.0 CG F:4BF7 4.9 20.3 1.0 N8 F:HAO10 4.9 13.5 1.0 N F:ORN9 5.0 16.1 1.0

Bromine binding site 10 out of 19 in the 54-Membered Ring Macrocyclic Beta-Sheet Peptide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of 54-Membered Ring Macrocyclic Beta-Sheet Peptide within 5.0Å range: probe atom residue distance (Å) B Occ F:Br7 b:20.1 occ:0.40 BR F:4BF7 0.0 20.1 0.4 BR F:4BF7 1.6 23.1 0.4 CZ F:4BF7 1.9 23.3 1.0 CE2 F:4BF7 2.6 24.2 1.0 CE1 F:4BF7 3.1 24.4 1.0 CB F:ORN9 3.8 15.5 1.0 CD2 F:4BF7 3.9 23.1 1.0 CD1 F:4BF7 4.3 22.1 1.0 CG F:ORN9 4.3 16.5 1.0 O E:HOH144 4.5 52.7 1.0 CG F:4BF7 4.6 20.3 1.0 O E:HOH25 4.9 30.4 1.0

O.Khakshoor, A.J.Lin, T.P.Korman, M.R.Sawaya, S.C.Tsai, D.Eisenberg, J.S.Nowick. X-Ray Crystallographic Structure of An Artificial Beta-Sheet Dimer. J.Am.Chem.Soc. V. 132 11622 2010.
ISSN: ISSN 0002-7863
PubMed: 20669960
DOI: 10.1021/JA103438W