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

The structure of Azurin 122W/124W/126RE, PDB code: 6mjs 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)	34.93 / 1.85
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	53.072, 221.563, 89.996, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 19.8

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

Copper

(Cu)

4 atoms

The binding sites of Rhenium atom in the Azurin 122W/124W/126RE (pdb code 6mjs). 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/124W/126RE, PDB code: 6mjs:
Jump to Rhenium binding site number: 1; 2; 3; 4;

Rhenium binding site 1 out of 4 in the Azurin 122W/124W/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/124W/126RE within 5.0Å range: probe atom residue distance (Å) B Occ A:Re202 b:28.2 occ:1.00 RE A:REQ202 0.0 28.2 1.0 C2 A:REQ202 1.9 34.0 1.0 C3 A:REQ202 1.9 34.0 1.0 C1 A:REQ202 1.9 33.5 1.0 N1 A:REQ202 2.1 29.4 1.0 N2 A:REQ202 2.2 23.8 1.0 NE2 A:HIS126 2.3 28.2 1.0 C11 A:REQ202 2.9 27.2 1.0 C12 A:REQ202 2.9 24.9 1.0 O2 A:REQ202 3.0 34.0 1.0 O3 A:REQ202 3.0 33.8 1.0 O1 A:REQ202 3.0 33.1 1.0 C7 A:REQ202 3.1 30.1 1.0 CE1 A:HIS126 3.1 28.6 1.0 C16 A:REQ202 3.1 24.7 1.0 HE1 A:HIS126 3.2 34.3 1.0 CD2 A:HIS126 3.4 27.2 1.0 HD2 A:HIS126 3.6 32.6 1.0 ND1 A:HIS126 4.3 27.8 1.0 C10 A:REQ202 4.3 27.1 1.0 HG21 A:THR21 4.3 34.0 1.0 C13 A:REQ202 4.3 26.7 1.0 HG22 A:THR21 4.3 34.0 1.0 C8 A:REQ202 4.4 28.9 1.0 HB1 D:ALA119 4.4 33.6 1.0 C15 A:REQ202 4.4 26.6 1.0 CG A:HIS126 4.4 27.0 1.0 CG2 A:THR21 4.7 28.4 1.0 HA D:ALA119 4.7 31.4 1.0 HG23 A:THR21 4.7 34.0 1.0 O A:HOH363 4.8 29.0 1.0 O D:ALA119 4.8 26.3 1.0 C9 A:REQ202 4.9 28.8 1.0 C14 A:REQ202 4.9 27.7 1.0

Rhenium binding site 2 out of 4 in the Azurin 122W/124W/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/124W/126RE within 5.0Å range: probe atom residue distance (Å) B Occ B:Re202 b:29.6 occ:1.00 RE B:REQ202 0.0 29.6 1.0 C2 B:REQ202 1.9 42.6 1.0 C3 B:REQ202 1.9 48.2 1.0 C1 B:REQ202 1.9 35.4 1.0 N2 B:REQ202 2.2 29.7 1.0 N1 B:REQ202 2.2 26.4 1.0 NE2 B:HIS126 2.4 27.4 1.0 HE1 B:HIS126 2.6 33.3 1.0 CE1 B:HIS126 2.8 27.8 1.0 C12 B:REQ202 3.0 25.7 1.0 C11 B:REQ202 3.0 25.4 1.0 O2 B:REQ202 3.0 43.5 1.0 O3 B:REQ202 3.0 48.7 1.0 O1 B:REQ202 3.0 33.8 1.0 C16 B:REQ202 3.1 33.3 1.0 C7 B:REQ202 3.1 28.7 1.0 CD2 B:HIS126 3.7 28.9 1.0 ND1 B:HIS126 4.1 29.7 1.0 HD2 B:HIS126 4.2 34.6 1.0 C10 B:REQ202 4.3 28.3 1.0 C13 B:REQ202 4.3 26.6 1.0 HB1 C:ALA119 4.4 34.0 1.0 C15 B:REQ202 4.4 31.5 1.0 C8 B:REQ202 4.4 29.7 1.0 HG22 B:THR21 4.5 40.5 1.0 HG21 B:THR21 4.5 40.5 1.0 CG B:HIS126 4.6 30.1 1.0 HD1 B:HIS126 4.7 35.6 1.0 CG2 B:THR21 4.8 33.7 1.0 HG23 B:THR21 4.8 40.5 1.0 C9 B:REQ202 4.9 30.8 1.0 C14 B:REQ202 4.9 28.6 1.0

Rhenium binding site 3 out of 4 in the Azurin 122W/124W/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/124W/126RE within 5.0Å range: probe atom residue distance (Å) B Occ C:Re202 b:24.2 occ:1.00 RE C:REQ202 0.0 24.2 1.0 C3 C:REQ202 1.9 28.7 1.0 C1 C:REQ202 1.9 31.0 1.0 C2 C:REQ202 1.9 33.9 1.0 NE2 C:HIS126 2.2 22.0 1.0 N2 C:REQ202 2.2 22.6 1.0 N1 C:REQ202 2.2 20.3 1.0 CE1 C:HIS126 3.0 21.6 1.0 C12 C:REQ202 3.0 22.0 1.0 O2 C:REQ202 3.0 30.9 1.0 O3 C:REQ202 3.0 31.0 1.0 O1 C:REQ202 3.0 28.6 1.0 HE1 C:HIS126 3.0 25.9 1.0 C11 C:REQ202 3.0 22.6 1.0 C7 C:REQ202 3.1 20.3 1.0 C16 C:REQ202 3.1 24.2 1.0 CD2 C:HIS126 3.3 22.0 1.0 HD2 C:HIS126 3.6 26.4 1.0 ND1 C:HIS126 4.2 21.4 1.0 HB1 B:ALA119 4.3 24.7 1.0 HG22 C:THR21 4.3 40.0 1.0 C13 C:REQ202 4.3 25.0 1.0 CG C:HIS126 4.4 21.8 1.0 C10 C:REQ202 4.4 25.9 1.0 HG21 C:THR21 4.4 40.0 1.0 C15 C:REQ202 4.4 24.6 1.0 C8 C:REQ202 4.5 23.2 1.0 HD11 A:LEU120 4.5 26.6 1.0 HD13 A:LEU120 4.6 26.6 1.0 HD22 A:LEU120 4.7 29.1 1.0 HD21 A:LEU120 4.7 29.1 1.0 CG2 C:THR21 4.7 33.3 1.0 HA B:ALA119 4.7 24.0 1.0 HG23 C:THR21 4.8 40.0 1.0 O C:HOH364 4.8 44.1 1.0 O B:HOH307 4.8 33.5 1.0 C14 C:REQ202 4.9 25.4 1.0 HD1 C:HIS126 4.9 25.7 1.0 O B:ALA119 4.9 20.1 1.0 HE22 A:GLN14 4.9 38.2 1.0 C9 C:REQ202 5.0 27.8 1.0

Rhenium binding site 4 out of 4 in the Azurin 122W/124W/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/124W/126RE within 5.0Å range: probe atom residue distance (Å) B Occ D:Re202 b:24.8 occ:1.00 RE D:REQ202 0.0 24.8 1.0 C3 D:REQ202 1.9 33.4 1.0 C2 D:REQ202 1.9 34.0 1.0 C1 D:REQ202 1.9 34.5 1.0 N2 D:REQ202 2.2 24.4 1.0 NE2 D:HIS126 2.2 21.4 1.0 N1 D:REQ202 2.2 25.1 1.0 C12 D:REQ202 3.0 24.4 1.0 CE1 D:HIS126 3.0 22.1 1.0 O3 D:REQ202 3.0 33.2 1.0 C11 D:REQ202 3.0 26.6 1.0 O2 D:REQ202 3.0 31.5 1.0 HE1 D:HIS126 3.0 26.6 1.0 O1 D:REQ202 3.0 34.0 1.0 C7 D:REQ202 3.1 25.4 1.0 C16 D:REQ202 3.1 25.2 1.0 CD2 D:HIS126 3.3 21.2 1.0 HD2 D:HIS126 3.6 25.4 1.0 ND1 D:HIS126 4.2 22.2 1.0 HD11 B:LEU120 4.3 32.4 1.0 C13 D:REQ202 4.3 25.7 1.0 HD21 B:LEU120 4.3 29.4 1.0 C10 D:REQ202 4.3 28.0 1.0 CG D:HIS126 4.4 21.8 1.0 HG22 D:THR21 4.4 35.1 1.0 HG21 D:THR21 4.4 35.1 1.0 C15 D:REQ202 4.4 25.1 1.0 C8 D:REQ202 4.4 27.2 1.0 HB1 A:ALA119 4.5 26.1 1.0 HD22 B:LEU120 4.7 29.4 1.0 HD13 B:LEU120 4.7 32.4 1.0 CG2 D:THR21 4.7 29.2 1.0 HG23 D:THR21 4.8 35.1 1.0 O D:HOH353 4.8 57.0 1.0 HA A:ALA119 4.8 25.4 1.0 C14 D:REQ202 4.9 25.8 1.0 O A:ALA119 4.9 18.9 1.0 O D:HOH354 4.9 49.3 1.0 HD1 D:HIS126 4.9 26.7 1.0 CD1 B:LEU120 4.9 27.0 1.0 CD2 B:LEU120 4.9 24.5 1.0 C9 D:REQ202 4.9 30.4 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