Rhenium in PDB 6mjr: Azurin 122W/124F/126RE

The structure of Azurin 122W/124F/126RE, PDB code: 6mjr was solved by K.Takematsu, S.Zalis, H.B.Gray, A.Vlcek, J.R.Winkler, H.Williamson, J.T.Kaiser, J.Heyda, D.Hollas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.97 / 2.01
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.250, 63.260, 133.690, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 18.9

The structure of Azurin 122W/124F/126RE also contains other interesting chemical elements:

Copper

(Cu)

4 atoms

The binding sites of Rhenium atom in the Azurin 122W/124F/126RE (pdb code 6mjr). This binding sites where shown within 5.0 Angstroms radius around Rhenium atom.
In total 4 binding sites of Rhenium where determined in the Azurin 122W/124F/126RE, PDB code: 6mjr:
Jump to Rhenium binding site number: 1; 2; 3; 4;

Rhenium binding site 1 out of 4 in the Azurin 122W/124F/126RE


Mono view


Stereo pair view

A full contact list of Rhenium with other atoms in the Re binding site number 1 of Azurin 122W/124F/126RE within 5.0Å range: probe atom residue distance (Å) B Occ A:Re202 b:24.2 occ:1.00 RE A:REQ202 0.0 24.2 1.0 C2 A:REQ202 1.9 25.9 1.0 C1 A:REQ202 1.9 25.3 1.0 C3 A:REQ202 1.9 29.0 1.0 N1 A:REQ202 2.2 20.1 1.0 N2 A:REQ202 2.2 20.4 1.0 NE2 A:HIS126 2.4 21.3 1.0 C11 A:REQ202 3.0 21.2 1.0 C12 A:REQ202 3.0 19.6 1.0 O2 A:REQ202 3.0 26.2 1.0 O1 A:REQ202 3.0 25.2 1.0 O3 A:REQ202 3.0 25.1 1.0 C7 A:REQ202 3.1 17.8 1.0 C16 A:REQ202 3.1 19.7 1.0 CE1 A:HIS126 3.3 23.1 1.0 CD2 A:HIS126 3.3 20.2 1.0 C10 A:REQ202 4.3 22.2 1.0 C13 A:REQ202 4.3 19.3 1.0 C8 A:REQ202 4.4 21.4 1.0 C15 A:REQ202 4.4 19.5 1.0 ND1 A:HIS126 4.4 23.6 1.0 CG A:HIS126 4.5 22.4 1.0 CG2 A:THR21 4.6 26.0 1.0 O A:HOH410 4.7 32.4 1.0 C9 A:REQ202 4.9 23.3 1.0 C14 A:REQ202 4.9 20.9 1.0 CB C:ALA119 4.9 21.6 1.0 O C:ALA119 4.9 20.9 1.0

Rhenium binding site 2 out of 4 in the Azurin 122W/124F/126RE


Mono view


Stereo pair view

A full contact list of Rhenium with other atoms in the Re binding site number 2 of Azurin 122W/124F/126RE within 5.0Å range: probe atom residue distance (Å) B Occ B:Re202 b:20.6 occ:1.00 RE B:REQ202 0.0 20.6 1.0 C1 B:REQ202 1.9 22.5 1.0 C2 B:REQ202 1.9 23.8 1.0 C3 B:REQ202 1.9 18.5 1.0 N1 B:REQ202 2.2 16.0 1.0 N2 B:REQ202 2.2 19.9 1.0 NE2 B:HIS126 2.3 20.3 1.0 C11 B:REQ202 3.0 17.1 1.0 C12 B:REQ202 3.0 19.7 1.0 O2 B:REQ202 3.0 20.6 1.0 O1 B:REQ202 3.0 21.2 1.0 O3 B:REQ202 3.0 17.2 1.0 C7 B:REQ202 3.1 15.2 1.0 C16 B:REQ202 3.1 18.2 1.0 CE1 B:HIS126 3.2 23.7 1.0 CD2 B:HIS126 3.4 18.5 1.0 C10 B:REQ202 4.3 17.6 1.0 ND1 B:HIS126 4.3 22.9 1.0 C13 B:REQ202 4.4 16.4 1.0 C8 B:REQ202 4.4 19.4 1.0 C15 B:REQ202 4.5 16.4 1.0 CG B:HIS126 4.5 23.2 1.0 CG2 B:THR21 4.9 25.5 1.0 C9 B:REQ202 4.9 22.0 1.0 C14 B:REQ202 4.9 15.3 1.0 O B:HOH448 5.0 35.1 1.0

Rhenium binding site 3 out of 4 in the Azurin 122W/124F/126RE


Mono view


Stereo pair view

A full contact list of Rhenium with other atoms in the Re binding site number 3 of Azurin 122W/124F/126RE within 5.0Å range: probe atom residue distance (Å) B Occ C:Re202 b:18.4 occ:1.00 RE C:REQ202 0.0 18.4 1.0 C2 C:REQ202 1.9 18.7 1.0 C1 C:REQ202 1.9 19.4 1.0 C3 C:REQ202 1.9 22.2 1.0 N2 C:REQ202 2.2 15.1 1.0 N1 C:REQ202 2.2 14.2 1.0 NE2 C:HIS126 2.3 17.3 1.0 C12 C:REQ202 3.0 14.7 1.0 C11 C:REQ202 3.0 15.2 1.0 O2 C:REQ202 3.0 16.8 1.0 O1 C:REQ202 3.0 18.6 1.0 O3 C:REQ202 3.0 16.6 1.0 C16 C:REQ202 3.1 15.2 1.0 C7 C:REQ202 3.1 15.8 1.0 CD2 C:HIS126 3.2 13.0 1.0 CE1 C:HIS126 3.3 16.3 1.0 C13 C:REQ202 4.3 15.3 1.0 C10 C:REQ202 4.4 14.6 1.0 CG C:HIS126 4.4 12.3 1.0 C15 C:REQ202 4.4 14.6 1.0 ND1 C:HIS126 4.4 15.4 1.0 C8 C:REQ202 4.5 14.0 1.0 O C:HOH416 4.6 28.1 1.0 CG2 C:THR21 4.6 21.2 1.0 O A:ALA119 4.8 14.2 1.0 C14 C:REQ202 4.9 15.3 1.0 C9 C:REQ202 4.9 15.3 1.0

Rhenium binding site 4 out of 4 in the Azurin 122W/124F/126RE


Mono view


Stereo pair view

A full contact list of Rhenium with other atoms in the Re binding site number 4 of Azurin 122W/124F/126RE within 5.0Å range: probe atom residue distance (Å) B Occ D:Re202 b:22.7 occ:1.00 RE D:REQ202 0.0 22.7 1.0 C3 D:REQ202 1.9 27.4 1.0 C1 D:REQ202 1.9 24.5 1.0 C2 D:REQ202 1.9 26.6 1.0 N1 D:REQ202 2.2 21.6 1.0 N2 D:REQ202 2.2 16.5 1.0 NE2 D:HIS126 2.3 18.8 1.0 C11 D:REQ202 3.0 19.2 1.0 C12 D:REQ202 3.0 19.1 1.0 O3 D:REQ202 3.0 26.9 1.0 O2 D:REQ202 3.0 22.5 1.0 O1 D:REQ202 3.0 19.5 1.0 C7 D:REQ202 3.1 20.3 1.0 C16 D:REQ202 3.1 17.8 1.0 CE1 D:HIS126 3.3 19.8 1.0 CD2 D:HIS126 3.3 17.7 1.0 C10 D:REQ202 4.3 21.6 1.0 C13 D:REQ202 4.3 20.6 1.0 ND1 D:HIS126 4.4 19.4 1.0 C8 D:REQ202 4.4 19.8 1.0 CG D:HIS126 4.4 18.4 1.0 C15 D:REQ202 4.4 17.6 1.0 CG2 D:THR21 4.8 22.2 1.0 C9 D:REQ202 4.9 22.0 1.0 O D:HOH399 4.9 25.2 1.0 C14 D:REQ202 4.9 19.3 1.0 NE2 A:GLN14 5.0 53.2 1.0

K.Takematsu, H.R.Williamson, P.Nikolovski, J.T.Kaiser, Y.Sheng, P.Pospisil, M.Towrie, J.Heyda, D.Hollas, S.Zalis, H.B.Gray, A.Vlcek, J.R.Winkler. Two Tryptophans Are Better Than One in Accelerating Electron Flow Through A Protein. Acs Cent Sci V. 5 192 2019.
ISSN: ESSN 2374-7943
PubMed: 30693338
DOI: 10.1021/ACSCENTSCI.8B00882