Bromine in PDB 8p5y: Artificial Transfer Hydrogenase with A Mn-12 Cofactor and Streptavidin S112Y-K121M Mutant

The structure of Artificial Transfer Hydrogenase with A Mn-12 Cofactor and Streptavidin S112Y-K121M Mutant, PDB code: 8p5y 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)	45.89 / 1.88
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	103.437, 51.198, 92.535, 90, 117.46, 90
R / Rfree (%)	19.6 / 26.5

The structure of Artificial Transfer Hydrogenase with A Mn-12 Cofactor and Streptavidin S112Y-K121M Mutant also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Manganese	(Mn)	4 atoms

The binding sites of Bromine atom in the Artificial Transfer Hydrogenase with A Mn-12 Cofactor and Streptavidin S112Y-K121M Mutant (pdb code 8p5y). 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-12 Cofactor and Streptavidin S112Y-K121M Mutant, PDB code: 8p5y:
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-12 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-12 Cofactor and Streptavidin S112Y-K121M Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Br204 b:112.6 occ:1.00 H022 A:WZQ201 2.7 72.0 1.0 H142 A:WZQ201 2.8 55.8 1.0 H141 A:WZQ201 2.9 55.8 1.0 C02 A:WZQ201 3.3 59.9 1.0 N01 A:WZQ201 3.3 64.8 1.0 C14 A:WZQ201 3.3 46.4 1.0 C03 A:WZQ201 3.5 68.5 1.0 N08 A:WZQ201 3.6 76.5 1.0 HB2 A:ASN49 3.7 44.6 1.0 C13 A:WZQ201 3.9 46.9 1.0 MN A:MN202 3.9 70.3 1.0 H011 A:WZQ201 4.1 77.9 1.0 H021 A:WZQ201 4.3 72.0 1.0 C07 A:WZQ201 4.4 74.5 1.0 H131 A:WZQ201 4.4 56.5 1.0 HD22 A:ASN49 4.4 53.2 1.0 C04 A:WZQ201 4.5 72.9 1.0 CB A:ASN49 4.5 37.1 1.0 N15 A:WZQ201 4.6 35.1 1.0 HB3 A:ASN49 4.6 44.6 1.0 O17 A:WZQ201 4.7 38.7 1.0 H132 A:WZQ201 4.7 56.5 1.0 H A:ASN49 4.8 43.4 1.0 H071 A:WZQ201 4.9 89.5 1.0 H041 A:WZQ201 4.9 87.7 1.0

Bromine binding site 2 out of 4 in the Artificial Transfer Hydrogenase with A Mn-12 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-12 Cofactor and Streptavidin S112Y-K121M Mutant within 5.0Å range: probe atom residue distance (Å) B Occ C:Br202 b:107.9 occ:1.00 H011 B:WZQ201 2.0 69.1 1.0 N01 B:WZQ201 2.9 57.5 1.0 H141 B:WZQ201 3.1 62.2 1.0 N08 B:WZQ201 3.2 63.3 1.0 MN B:MN202 3.3 66.8 1.0 H022 B:WZQ201 3.3 65.0 1.0 C03 B:WZQ201 3.4 52.6 1.0 C02 B:WZQ201 3.4 54.0 1.0 C14 B:WZQ201 3.8 51.7 1.0 HE1 C:MET121 3.8 90.0 1.0 C07 B:WZQ201 3.9 60.9 1.0 C13 B:WZQ201 3.9 55.3 1.0 H142 B:WZQ201 4.0 62.2 1.0 H101 C:WZQ201 4.1 80.1 1.0 H071 B:WZQ201 4.2 73.2 1.0 HB2 B:ASN49 4.2 64.4 1.0 H132 B:WZQ201 4.3 66.5 1.0 C04 B:WZQ201 4.4 56.5 1.0 H021 B:WZQ201 4.5 65.0 1.0 CE C:MET121 4.7 74.9 1.0 HE2 C:MET121 4.7 90.0 1.0 C06 B:WZQ201 4.8 65.8 1.0 H131 B:WZQ201 4.8 66.5 1.0 O17 B:WZQ201 4.9 44.5 1.0 H B:ASN49 4.9 52.6 1.0 H041 B:WZQ201 5.0 68.0 1.0 C05 B:WZQ201 5.0 65.7 1.0 HE3 C:MET121 5.0 90.0 1.0

Bromine binding site 3 out of 4 in the Artificial Transfer Hydrogenase with A Mn-12 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-12 Cofactor and Streptavidin S112Y-K121M Mutant within 5.0Å range: probe atom residue distance (Å) B Occ C:Br203 b:132.1 occ:1.00 HB2 C:ASN49 3.3 75.5 1.0 N01 C:WZQ201 3.7 70.6 1.0 MN B:MN203 3.7 101.4 1.0 HD21 C:ASN49 3.8 95.6 1.0 H132 C:WZQ201 3.9 90.7 1.0 H141 C:WZQ201 3.9 72.0 1.0 H022 C:WZQ201 4.0 94.5 1.0 CB C:ASN49 4.2 62.8 1.0 C13 C:WZQ201 4.2 75.4 1.0 N08 C:WZQ201 4.3 81.3 1.0 H011 C:WZQ201 4.3 84.9 1.0 C02 C:WZQ201 4.3 78.7 1.0 ND2 C:ASN49 4.4 79.6 1.0 HB3 C:ASN49 4.4 75.5 1.0 C03 C:WZQ201 4.5 72.6 1.0 C14 C:WZQ201 4.6 59.9 1.0 CG C:ASN49 4.7 69.0 1.0 H C:ASN49 4.8 70.4 1.0 HD22 C:ASN49 5.0 95.6 1.0 O17 C:WZQ201 5.0 50.0 1.0

Bromine binding site 4 out of 4 in the Artificial Transfer Hydrogenase with A Mn-12 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-12 Cofactor and Streptavidin S112Y-K121M Mutant within 5.0Å range: probe atom residue distance (Å) B Occ D:Br202 b:110.6 occ:1.00 H141 D:WZQ201 3.1 58.0 1.0 H022 D:WZQ201 3.3 83.7 1.0 MN A:MN203 3.4 101.1 1.0 H142 D:WZQ201 3.4 58.0 1.0 HB2 D:ASN49 3.7 51.2 1.0 C14 D:WZQ201 3.7 48.2 1.0 N08 D:WZQ201 3.8 78.1 1.0 C02 D:WZQ201 4.0 69.7 1.0 N01 D:WZQ201 4.0 62.9 1.0 C03 D:WZQ201 4.2 72.0 1.0 HE1 A:MET121 4.3 55.8 1.0 C13 D:WZQ201 4.5 68.5 1.0 HB3 D:ASN49 4.5 51.2 1.0 C07 D:WZQ201 4.5 80.6 1.0 CB D:ASN49 4.5 42.5 1.0 H071 D:WZQ201 4.7 96.9 1.0 HD22 D:ASN49 4.7 49.8 1.0 O17 D:WZQ201 4.8 35.6 1.0 H011 D:WZQ201 4.8 75.6 1.0 H132 D:WZQ201 4.9 82.3 1.0 N15 D:WZQ201 4.9 41.1 1.0 H D:ASN49 4.9 41.9 1.0 H021 D:WZQ201 5.0 83.7 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