Bromine in PDB 6nx2: Crystal Structure of Computationally Designed Protein Aaa

The structure of Crystal Structure of Computationally Designed Protein Aaa, PDB code: 6nx2 was solved by K.Y.Wei, M.J.Bick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.04 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.592, 51.650, 85.527, 90.00, 110.48, 90.00
R / Rfree (%)	25.9 / 27.9

The binding sites of Bromine atom in the Crystal Structure of Computationally Designed Protein Aaa (pdb code 6nx2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Computationally Designed Protein Aaa, PDB code: 6nx2:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Computationally Designed Protein Aaa


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 Computationally Designed Protein Aaa within 5.0Å range: probe atom residue distance (Å) B Occ A:Br101 b:70.2 occ:1.00 HD22 B:ASN61 2.4 71.9 1.0 HD22 A:ASN61 2.5 67.2 1.0 HD22 C:ASN61 2.5 75.3 1.0 HA A:ILE58 3.2 63.9 1.0 HA C:ILE58 3.2 65.4 1.0 HA B:ILE58 3.3 70.0 1.0 HG23 B:ILE58 3.3 67.2 1.0 HG23 A:ILE58 3.3 63.1 1.0 ND2 B:ASN61 3.3 59.9 1.0 HG12 B:ILE58 3.3 71.6 1.0 HG23 C:ILE58 3.3 60.2 1.0 ND2 A:ASN61 3.3 56.0 1.0 ND2 C:ASN61 3.3 62.7 1.0 HG12 A:ILE58 3.4 63.4 1.0 HG12 C:ILE58 3.5 62.2 1.0 HB2 B:ASN61 3.5 69.0 1.0 HB2 A:ASN61 3.5 69.4 1.0 HB2 C:ASN61 3.5 71.5 1.0 HD21 B:ASN61 3.8 71.9 1.0 HB3 B:ASN61 3.8 69.0 1.0 HD21 C:ASN61 3.8 75.3 1.0 HD21 A:ASN61 3.8 67.2 1.0 HB3 A:ASN61 3.8 69.4 1.0 HB3 C:ASN61 3.9 71.5 1.0 CB B:ASN61 3.9 57.5 1.0 CB A:ASN61 4.0 57.9 1.0 CB C:ASN61 4.0 59.6 1.0 CG B:ASN61 4.1 58.5 1.0 CA A:ILE58 4.1 53.3 1.0 CA B:ILE58 4.1 58.3 1.0 CG2 B:ILE58 4.2 56.0 1.0 CA C:ILE58 4.2 54.5 1.0 CG2 A:ILE58 4.2 52.6 1.0 CG A:ASN61 4.2 54.7 1.0 CG C:ASN61 4.2 63.9 1.0 CG1 B:ILE58 4.2 59.6 1.0 CG2 C:ILE58 4.2 50.2 1.0 CG1 A:ILE58 4.2 52.8 1.0 CG1 C:ILE58 4.3 51.8 1.0 CB B:ILE58 4.4 58.9 1.0 CB A:ILE58 4.4 50.9 1.0 CB C:ILE58 4.4 53.2 1.0 HG13 A:ILE58 4.6 63.4 1.0 HG13 B:ILE58 4.6 71.6 1.0 HG13 C:ILE58 4.6 62.2 1.0 HG22 A:ILE58 4.7 63.1 1.0 HG21 B:ILE58 4.7 67.2 1.0 HG22 B:ILE58 4.7 67.2 1.0 O A:ILE58 4.7 59.9 1.0 HG22 C:ILE58 4.7 60.2 1.0 HG21 A:ILE58 4.7 63.1 1.0 HG21 C:ILE58 4.8 60.2 1.0 O B:ILE58 4.8 64.1 1.0 O C:ILE58 4.8 61.7 1.0 C A:ILE58 4.9 59.9 1.0 N A:ILE58 5.0 53.7 1.0 N C:ILE58 5.0 58.4 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Computationally Designed Protein Aaa


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 Computationally Designed Protein Aaa within 5.0Å range: probe atom residue distance (Å) B Occ A:Br102 b:66.7 occ:1.00 HD22 A:ASN68 2.5 97.5 1.0 HD22 C:ASN68 2.6 92.1 1.0 HD22 B:ASN68 2.6 96.4 1.0 ND2 A:ASN68 3.3 81.3 1.0 HA C:ILE65 3.3 73.6 1.0 HG12 B:ILE65 3.4 80.1 1.0 HA B:ILE65 3.4 71.8 1.0 HA A:ILE65 3.4 73.1 1.0 HG12 C:ILE65 3.4 81.8 1.0 ND2 C:ASN68 3.4 76.8 1.0 ND2 B:ASN68 3.4 80.3 1.0 HB2 B:ASN68 3.4 0.5 1.0 HG12 A:ILE65 3.4 80.6 1.0 HB2 C:ASN68 3.4 96.3 1.0 HB2 A:ASN68 3.4 87.4 1.0 HG23 C:ILE65 3.5 74.9 1.0 HG23 B:ILE65 3.7 67.1 1.0 HG23 A:ILE65 3.7 72.0 1.0 HB3 B:ASN68 3.8 0.5 1.0 HD21 A:ASN68 3.8 97.5 1.0 HB3 A:ASN68 3.9 87.4 1.0 HB3 C:ASN68 3.9 96.3 1.0 HD21 C:ASN68 3.9 92.1 1.0 HD21 B:ASN68 3.9 96.4 1.0 CB B:ASN68 3.9 84.6 1.0 CB A:ASN68 4.0 72.8 1.0 CB C:ASN68 4.0 80.3 1.0 CG A:ASN68 4.1 74.9 1.0 CG B:ASN68 4.1 80.3 1.0 CG C:ASN68 4.2 80.0 1.0 CG1 B:ILE65 4.2 66.7 1.0 CG1 C:ILE65 4.2 68.1 1.0 CA C:ILE65 4.3 61.4 1.0 CG1 A:ILE65 4.3 67.1 1.0 CA B:ILE65 4.3 59.9 1.0 CA A:ILE65 4.3 60.9 1.0 CG2 C:ILE65 4.4 62.4 1.0 HG13 C:ILE65 4.4 81.8 1.0 HG13 B:ILE65 4.5 80.1 1.0 HG13 A:ILE65 4.5 80.6 1.0 CG2 B:ILE65 4.5 55.9 1.0 CB C:ILE65 4.5 61.2 1.0 CG2 A:ILE65 4.5 60.0 1.0 CB B:ILE65 4.6 61.9 1.0 CB A:ILE65 4.6 62.7 1.0 O B:ILE65 4.9 67.2 1.0 HG21 C:ILE65 4.9 74.9 1.0 HG22 C:ILE65 4.9 74.9 1.0 O C:ILE65 4.9 61.1 1.0 O A:ILE65 5.0 65.5 1.0

K.Y.Wei, D.Moschidi, M.J.Bick, S.Nerli, A.C.Mcshan, L.P.Carter, P.S.Huang, D.A.Fletcher, N.G.Sgourakis, S.E.Boyken, D.Baker. Computational Design of Closely Related Proteins That Adopt Two Well-Defined But Structurally Divergent Folds. Proc.Natl.Acad.Sci.Usa V. 117 7208 2020.
ISSN: ESSN 1091-6490
PubMed: 32188784
DOI: 10.1073/PNAS.1914808117