Chlorine in PDB 3w78: Crystal Structure of Azoreductase Azrc in Complex with Nad(P)- Inhibitor Cibacron Blue

The structure of Crystal Structure of Azoreductase Azrc in Complex with Nad(P)- Inhibitor Cibacron Blue, PDB code: 3w78 was solved by J.Yu, D.Ogata, T.Ooi, M.Yao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.62
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	146.370, 146.370, 116.200, 90.00, 90.00, 120.00
R / Rfree (%)	25.3 / 28.5

The binding sites of Chlorine atom in the Crystal Structure of Azoreductase Azrc in Complex with Nad(P)- Inhibitor Cibacron Blue (pdb code 3w78). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Azoreductase Azrc in Complex with Nad(P)- Inhibitor Cibacron Blue, PDB code: 3w78:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Azoreductase Azrc in Complex with Nad(P)- Inhibitor Cibacron Blue


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Azoreductase Azrc in Complex with Nad(P)- Inhibitor Cibacron Blue within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:82.0 occ:1.00 CL A:CBD302 0.0 82.0 1.0 CC2 A:CBD302 1.8 75.2 1.0 NC1 A:CBD302 2.7 72.7 1.0 NC3 A:CBD302 2.8 74.1 1.0 O A:HOH401 3.1 45.6 1.0 O A:GLU129 3.1 69.3 1.0 O B:ALA188 3.6 71.8 1.0 CC6 A:CBD302 4.0 70.6 1.0 CC4 A:CBD302 4.0 70.7 1.0 C A:GLU129 4.3 68.4 1.0 NC5 A:CBD302 4.5 71.7 1.0 CA A:ASN130 4.5 65.8 1.0 C B:ALA188 4.6 70.3 1.0 CA B:ALA188 4.8 67.5 1.0 N A:ASN130 4.9 66.7 1.0 ND2 A:ASN130 5.0 70.1 1.0 C A:ASN130 5.0 63.9 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Azoreductase Azrc in Complex with Nad(P)- Inhibitor Cibacron Blue


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Azoreductase Azrc in Complex with Nad(P)- Inhibitor Cibacron Blue within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:74.2 occ:1.00 CL D:CBD302 0.0 74.2 1.0 CC2 D:CBD302 1.8 66.2 1.0 NC3 D:CBD302 2.7 66.3 1.0 NC1 D:CBD302 2.8 63.9 1.0 O D:HOH401 3.1 32.4 1.0 O D:ALA188 3.3 77.2 1.0 CC4 D:CBD302 4.0 64.0 1.0 CC6 D:CBD302 4.0 62.2 1.0 C D:ALA188 4.3 74.7 1.0 NC5 D:CBD302 4.5 63.4 1.0 CA D:ALA188 4.7 71.2 1.0 CB D:ALA188 4.9 68.6 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Azoreductase Azrc in Complex with Nad(P)- Inhibitor Cibacron Blue


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Azoreductase Azrc in Complex with Nad(P)- Inhibitor Cibacron Blue within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:99.8 occ:1.00 CL B:CBD302 0.0 99.8 1.0 CC2 B:CBD302 1.8 90.6 1.0 NC1 B:CBD302 2.7 88.9 1.0 NC3 B:CBD302 2.7 88.8 1.0 O B:GLU129 3.3 96.0 1.0 O A:ALA188 3.5 56.1 1.0 CC6 B:CBD302 4.0 86.2 1.0 CC4 B:CBD302 4.0 86.3 1.0 CA B:ASN130 4.0 94.0 1.0 C B:GLU129 4.4 97.1 1.0 CB B:ASN130 4.4 96.1 1.0 C A:ALA188 4.4 53.8 1.0 NC5 B:CBD302 4.5 88.0 1.0 CA A:ALA188 4.6 53.5 1.0 N B:ASN130 4.7 96.1 1.0 CB A:ALA188 4.9 51.9 1.0 C B:ASN130 4.9 90.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Azoreductase Azrc in Complex with Nad(P)- Inhibitor Cibacron Blue


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Azoreductase Azrc in Complex with Nad(P)- Inhibitor Cibacron Blue within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:0.9 occ:1.00 CL C:CBD302 0.0 0.9 1.0 CC2 C:CBD302 1.8 0.5 1.0 NC1 C:CBD302 2.7 0.6 1.0 NC3 C:CBD302 2.7 0.8 1.0 CB C:ALA188 3.7 0.8 1.0 CC6 C:CBD302 4.0 0.0 1.0 CC4 C:CBD302 4.0 0.8 1.0 NC5 C:CBD302 4.5 0.9 1.0 OD1 C:ASN189 4.8 0.5 1.0

J.Yu, D.Ogata, Z.Gai, S.Taguchi, I.Tanaka, T.Ooi, M.Yao. Structures of Azra and of Azrc Complexed with Substrate or Inhibitor: Insight Into Substrate Specificity and Catalytic Mechanism Acta Crystallogr.,Sect.D V. 70 553 2014.
ISSN: ISSN 0907-4449
DOI: 10.1107/S1399004713030988