Bromine in PDB 8p5z: Artificial Transfer Hydrogenase with A Mn-5 Cofactor and Streptavidin S112Y-K121M Mutant

The structure of Artificial Transfer Hydrogenase with A Mn-5 Cofactor and Streptavidin S112Y-K121M Mutant, PDB code: 8p5z was solved by K.Lau, W.Wang, F.Pojer, A.Larabi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.14 / 1.56
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	103.95, 51.892, 93.367, 90, 117.42, 90
R / Rfree (%)	18 / 21.8

The structure of Artificial Transfer Hydrogenase with A Mn-5 Cofactor and Streptavidin S112Y-K121M Mutant also contains other interesting chemical elements:

Manganese

(Mn)

4 atoms

The binding sites of Bromine atom in the Artificial Transfer Hydrogenase with A Mn-5 Cofactor and Streptavidin S112Y-K121M Mutant (pdb code 8p5z). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Artificial Transfer Hydrogenase with A Mn-5 Cofactor and Streptavidin S112Y-K121M Mutant, PDB code: 8p5z:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Artificial Transfer Hydrogenase with A Mn-5 Cofactor and Streptavidin S112Y-K121M Mutant


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Artificial Transfer Hydrogenase with A Mn-5 Cofactor and Streptavidin S112Y-K121M Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Br203 b:74.4 occ:0.68 N01 A:X08201 2.5 43.2 1.0 H021 A:X08201 2.5 47.8 1.0 H112 A:X08201 2.8 35.8 1.0 C02 A:X08201 2.9 39.8 1.0 H011 A:X08201 3.1 51.8 1.0 C03 A:X08201 3.4 38.0 1.0 MN A:MN202 3.5 30.1 0.5 C10 A:X08201 3.5 35.1 1.0 C11 A:X08201 3.5 29.8 1.0 N08 A:X08201 3.6 43.9 1.0 H111 A:X08201 3.7 35.8 1.0 H101 A:X08201 3.8 42.2 1.0 H022 A:X08201 3.9 47.8 1.0 HB2 A:ASN49 4.1 28.8 1.0 C04 A:X08201 4.3 43.3 1.0 H102 A:X08201 4.4 42.2 1.0 O14 A:X08201 4.5 25.4 1.0 C07 A:X08201 4.6 42.9 1.0 H041 A:X08201 4.7 52.0 1.0 HE1 D:MET121 4.8 56.2 1.0 N12 A:X08201 4.8 29.3 1.0 O A:HOH304 4.8 38.6 1.0 HB3 A:ASN49 4.9 28.8 1.0 CB A:ASN49 4.9 24.1 1.0 HD22 A:ASN49 4.9 33.9 1.0 H A:ASN49 5.0 29.3 1.0

Bromine binding site 2 out of 4 in the Artificial Transfer Hydrogenase with A Mn-5 Cofactor and Streptavidin S112Y-K121M Mutant


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Artificial Transfer Hydrogenase with A Mn-5 Cofactor and Streptavidin S112Y-K121M Mutant within 5.0Å range: probe atom residue distance (Å) B Occ C:Br203 b:97.9 occ:1.00 N01 B:X08201 2.6 52.9 1.0 H112 B:X08201 2.9 49.9 1.0 H021 B:X08201 3.0 52.0 1.0 H011 B:X08201 3.1 63.5 1.0 C02 B:X08201 3.2 43.4 1.0 MN B:MN203 3.2 41.4 0.5 C03 B:X08201 3.4 42.5 1.0 C10 B:X08201 3.5 41.7 1.0 N08 B:X08201 3.5 46.9 1.0 C11 B:X08201 3.6 41.5 1.0 H111 B:X08201 3.7 49.9 1.0 H101 B:X08201 3.8 50.1 1.0 HE1 C:MET121 3.9 76.0 1.0 H022 B:X08201 4.2 52.0 1.0 HB2 B:ASN49 4.3 44.0 1.0 C04 B:X08201 4.4 49.3 1.0 H102 B:X08201 4.5 50.1 1.0 C07 B:X08201 4.5 48.4 1.0 CE C:MET121 4.7 63.3 1.0 H093 C:X08201 4.7 67.8 1.0 H041 B:X08201 4.7 59.2 1.0 HE3 C:MET121 4.8 76.0 1.0 O14 B:X08201 4.8 32.6 1.0 H091 C:X08201 4.8 67.8 1.0 N12 B:X08201 4.9 40.0 1.0 H071 B:X08201 4.9 58.1 1.0 HE2 C:MET121 4.9 76.0 1.0

Bromine binding site 3 out of 4 in the Artificial Transfer Hydrogenase with A Mn-5 Cofactor and Streptavidin S112Y-K121M Mutant


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Artificial Transfer Hydrogenase with A Mn-5 Cofactor and Streptavidin S112Y-K121M Mutant within 5.0Å range: probe atom residue distance (Å) B Occ C:Br204 b:104.1 occ:0.97 H011 C:X08201 2.1 55.8 1.0 H111 C:X08201 2.5 54.1 1.0 N01 C:X08201 2.9 46.5 1.0 C11 C:X08201 3.2 45.0 1.0 H021 C:X08201 3.2 67.8 1.0 H112 C:X08201 3.4 54.1 1.0 MN C:MN202 3.4 43.8 0.5 C10 C:X08201 3.4 55.6 1.0 H102 C:X08201 3.4 66.7 1.0 C02 C:X08201 3.5 56.5 1.0 N08 C:X08201 3.8 56.9 1.0 C03 C:X08201 4.0 57.8 1.0 HB2 C:ASN49 4.1 49.4 1.0 O14 C:X08201 4.3 42.2 1.0 H101 C:X08201 4.4 66.7 1.0 N12 C:X08201 4.5 36.2 1.0 H022 C:X08201 4.5 67.8 1.0 HE1 B:MET121 4.6 65.1 1.0 HB3 C:ASN49 4.8 49.4 1.0 C07 C:X08201 4.8 57.3 1.0 H C:ASN49 4.8 51.8 1.0 CB C:ASN49 4.9 41.2 1.0 C13 C:X08201 4.9 31.3 1.0

Bromine binding site 4 out of 4 in the Artificial Transfer Hydrogenase with A Mn-5 Cofactor and Streptavidin S112Y-K121M Mutant


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Artificial Transfer Hydrogenase with A Mn-5 Cofactor and Streptavidin S112Y-K121M Mutant within 5.0Å range: probe atom residue distance (Å) B Occ D:Br203 b:81.5 occ:0.73 H011 D:X08201 2.0 51.2 1.0 O D:HOH342 2.7 43.5 1.0 H021 D:X08201 2.8 59.6 1.0 N01 D:X08201 2.9 42.7 1.0 H111 D:X08201 3.1 40.3 1.0 H112 D:X08201 3.1 40.3 1.0 C02 D:X08201 3.2 49.7 1.0 C11 D:X08201 3.5 33.6 1.0 O D:HOH326 3.6 39.1 1.0 MN D:MN202 3.6 34.7 0.5 C03 D:X08201 3.7 44.4 1.0 C10 D:X08201 3.7 50.6 1.0 N08 D:X08201 3.8 45.4 1.0 HB2 D:ASN49 4.0 34.5 1.0 H022 D:X08201 4.2 59.6 1.0 H102 D:X08201 4.2 60.7 1.0 O14 D:X08201 4.6 24.4 1.0 H101 D:X08201 4.6 60.7 1.0 C04 D:X08201 4.7 47.1 1.0 HB3 D:ASN49 4.7 34.5 1.0 C07 D:X08201 4.8 52.9 1.0 CB D:ASN49 4.8 28.7 1.0 N12 D:X08201 4.8 25.3 1.0 HD22 D:ASN49 4.9 39.9 1.0 H D:ASN49 4.9 28.8 1.0

W.Wang, R.Tachibana, Z.Zou, D.Chen, X.Zhang, K.Lau, F.Pojer, T.Ward, X.Hu. Manganese Transfer Hydrogenases Based on the Biotin-Streptavidin Technology. Angew.Chem.Int.Ed.Engl. 11896 2023.
ISSN: ESSN 1521-3773
PubMed: 37671593
DOI: 10.1002/ANIE.202311896