Cobalt in PDB 3qz5: Crystal Structure of Co-Type Nitrile Hydratase Alpha-E168Q From Pseudomonas Putida.

The structure of Crystal Structure of Co-Type Nitrile Hydratase Alpha-E168Q From Pseudomonas Putida., PDB code: 3qz5 was solved by H.R.Brodkin, W.R.P.Novak, D.Ringe, G.A.Petsko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.40 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	82.526, 137.975, 85.321, 90.00, 91.97, 90.00
R / Rfree (%)	20.8 / 24.9

The binding sites of Cobalt atom in the Crystal Structure of Co-Type Nitrile Hydratase Alpha-E168Q From Pseudomonas Putida. (pdb code 3qz5). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 4 binding sites of Cobalt where determined in the Crystal Structure of Co-Type Nitrile Hydratase Alpha-E168Q From Pseudomonas Putida., PDB code: 3qz5:
Jump to Cobalt binding site number: 1; 2; 3; 4;

Cobalt binding site 1 out of 4 in the Crystal Structure of Co-Type Nitrile Hydratase Alpha-E168Q From Pseudomonas Putida.


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Crystal Structure of Co-Type Nitrile Hydratase Alpha-E168Q From Pseudomonas Putida. within 5.0Å range: probe atom residue distance (Å) B Occ A:Co213 b:19.2 occ:1.00 N A:SER116 2.0 10.6 1.0 N A:CSD117 2.1 40.3 1.0 SG A:CSD115 2.2 10.7 1.0 SG A:CSD117 2.3 10.7 1.0 SG A:CYS112 2.7 12.7 1.0 OD2 A:CSD117 2.7 10.4 1.0 C A:SER116 2.7 36.8 1.0 CA A:SER116 2.8 7.1 1.0 CA A:CSD117 3.0 8.7 1.0 C A:CSD115 3.1 11.2 1.0 CB A:CSD117 3.2 3.5 1.0 CB A:CSD115 3.2 2.1 1.0 OD1 A:CSD115 3.3 17.7 1.0 OD2 A:CSD115 3.4 22.1 1.0 CA A:CSD115 3.4 5.9 1.0 OG A:SER116 3.5 12.4 1.0 CB A:CYS112 3.6 7.3 1.0 CB A:SER116 3.7 2.1 1.0 N A:CSD115 3.8 9.5 1.0 O A:SER116 3.8 18.5 1.0 OD1 A:CSD117 3.9 20.8 1.0 O A:HOH237 4.0 33.5 1.0 O A:CSD115 4.2 6.8 1.0 C A:CSD117 4.4 37.1 1.0 O A:CSD117 4.8 21.9 1.0 C A:LEU114 4.9 6.4 1.0

Cobalt binding site 2 out of 4 in the Crystal Structure of Co-Type Nitrile Hydratase Alpha-E168Q From Pseudomonas Putida.


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Crystal Structure of Co-Type Nitrile Hydratase Alpha-E168Q From Pseudomonas Putida. within 5.0Å range: probe atom residue distance (Å) B Occ C:Co213 b:12.9 occ:1.00 N C:CSD117 2.1 10.3 1.0 N C:SER116 2.1 17.5 1.0 SG C:CSD115 2.3 8.4 1.0 SG C:CSD117 2.4 13.8 1.0 OD1 C:CSD115 2.7 10.7 1.0 C C:SER116 2.7 21.3 1.0 SG C:CYS112 2.7 18.0 1.0 CA C:SER116 2.9 16.9 1.0 OD2 C:CSD117 2.9 14.3 1.0 CA C:CSD117 3.0 7.8 1.0 CB C:CSD115 3.1 12.4 1.0 C C:CSD115 3.2 12.1 1.0 CB C:CSD117 3.2 13.5 1.0 CA C:CSD115 3.5 21.1 1.0 OG C:SER116 3.6 24.0 1.0 CB C:CYS112 3.7 13.3 1.0 OD2 C:CSD115 3.7 50.2 1.0 O C:SER116 3.8 30.8 1.0 CB C:SER116 3.8 10.2 1.0 OD1 C:CSD117 3.9 49.5 1.0 N C:CSD115 4.0 10.8 1.0 O C:CSD115 4.3 15.3 1.0 C C:CSD117 4.4 16.3 1.0 O C:CSD117 4.8 27.2 1.0 NE D:ARG52 4.9 19.6 1.0

Cobalt binding site 3 out of 4 in the Crystal Structure of Co-Type Nitrile Hydratase Alpha-E168Q From Pseudomonas Putida.


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 3 of Crystal Structure of Co-Type Nitrile Hydratase Alpha-E168Q From Pseudomonas Putida. within 5.0Å range: probe atom residue distance (Å) B Occ E:Co213 b:14.7 occ:1.00 N E:CSD117 2.0 48.1 1.0 N E:SER116 2.0 28.5 1.0 SG E:CSD115 2.3 21.1 1.0 SG E:CSD117 2.4 11.7 1.0 SG E:CYS112 2.4 11.2 1.0 C E:SER116 2.8 12.6 1.0 CA E:SER116 2.8 17.4 1.0 OD2 E:CSD117 2.9 11.1 1.0 C E:CSD115 3.0 16.3 1.0 CA E:CSD117 3.1 11.7 1.0 CB E:CSD117 3.2 13.2 1.0 CB E:CSD115 3.2 34.9 1.0 OD2 E:CSD115 3.4 10.4 1.0 OD1 E:CSD115 3.4 26.9 1.0 CA E:CSD115 3.4 23.4 1.0 CB E:CYS112 3.4 10.6 1.0 OG E:SER116 3.7 16.2 1.0 O E:HOH237 3.7 30.9 1.0 N E:CSD115 3.8 12.9 1.0 CB E:SER116 3.8 17.6 1.0 O E:SER116 3.9 26.5 1.0 OD1 E:CSD117 3.9 27.0 1.0 O E:CSD115 4.1 26.6 1.0 C E:CSD117 4.4 27.4 1.0 O E:CSD117 4.8 16.4 1.0 CA E:CYS112 4.8 13.2 1.0 C E:LEU114 4.9 5.6 1.0 O E:CYS112 4.9 7.3 1.0

Cobalt binding site 4 out of 4 in the Crystal Structure of Co-Type Nitrile Hydratase Alpha-E168Q From Pseudomonas Putida.


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 4 of Crystal Structure of Co-Type Nitrile Hydratase Alpha-E168Q From Pseudomonas Putida. within 5.0Å range: probe atom residue distance (Å) B Occ G:Co213 b:14.4 occ:1.00 N G:CSD117 2.0 2.1 1.0 N G:SER116 2.1 14.7 1.0 SG G:CSD115 2.2 16.5 1.0 SG G:CSD117 2.3 19.3 1.0 OD1 G:CSD115 2.5 24.0 1.0 SG G:CYS112 2.5 24.0 1.0 C G:SER116 2.8 34.7 1.0 CA G:SER116 2.8 6.7 1.0 CA G:CSD117 3.0 11.0 1.0 C G:CSD115 3.1 23.6 1.0 CB G:CSD115 3.1 16.5 1.0 CB G:CSD117 3.2 14.8 1.0 OD2 G:CSD117 3.2 20.4 1.0 CA G:CSD115 3.4 25.1 1.0 CB G:CYS112 3.5 12.4 1.0 OG G:SER116 3.5 23.5 1.0 OD2 G:CSD115 3.7 38.7 1.0 OD1 G:CSD117 3.8 22.7 1.0 CB G:SER116 3.8 35.0 1.0 N G:CSD115 3.8 6.3 1.0 O G:SER116 4.0 18.8 1.0 O G:CSD115 4.2 37.2 1.0 C G:CSD117 4.3 4.8 1.0 O G:CSD117 4.6 16.3 1.0 CA G:CYS112 4.9 13.2 1.0 C G:LEU114 4.9 10.6 1.0 NE H:ARG52 4.9 32.8 1.0 O G:CYS112 5.0 19.5 1.0

H.R.Brodkin, W.R.Novak, A.C.Milne, J.A.D'aquino, N.M.Karabacak, I.G.Goldberg, J.N.Agar, M.S.Payne, G.A.Petsko, M.J.Ondrechen, D.Ringe. Evidence of the Participation of Remote Residues in the Catalytic Activity of Co-Type Nitrile Hydratase From Pseudomonas Putida. Biochemistry V. 50 4923 2011.
ISSN: ISSN 0006-2960
PubMed: 21473592
DOI: 10.1021/BI101761E