Iron in PDB 2ahj: Nitrile Hydratase Complexed with Nitric Oxide

All present enzymatic activity of Nitrile Hydratase Complexed with Nitric Oxide:
4.2.1.84;

The structure of Nitrile Hydratase Complexed with Nitric Oxide, PDB code: 2ahj was solved by S.Nagashima, M.Nakasako, N.Dohmae, M.Tsujimura, K.Takio, M.Odaka, M.Yohda, N.Kamiya, I.Endo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	117.400, 145.600, 52.100, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 22.8

The structure of Nitrile Hydratase Complexed with Nitric Oxide also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Iron atom in the Nitrile Hydratase Complexed with Nitric Oxide (pdb code 2ahj). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Nitrile Hydratase Complexed with Nitric Oxide, PDB code: 2ahj:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Nitrile Hydratase Complexed with Nitric Oxide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Nitrile Hydratase Complexed with Nitric Oxide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe300 b:7.2 occ:1.00 N A:NO301 1.7 13.4 1.0 N A:CSO114 2.0 14.0 1.0 N A:SER113 2.1 12.7 1.0 SG A:CSD112 2.3 10.3 1.0 SG A:CYS109 2.3 12.8 1.0 SG A:CSO114 2.3 12.3 1.0 C A:SER113 2.8 13.3 1.0 CA A:SER113 2.9 13.9 1.0 O A:NO301 2.9 17.0 1.0 CA A:CSO114 3.0 13.1 1.0 CB A:CSO114 3.1 12.3 1.0 CB A:CSD112 3.1 11.4 1.0 OD A:CSO114 3.1 15.3 1.0 C A:CSD112 3.1 11.7 1.0 OD2 A:CSD112 3.2 10.7 1.0 OD1 A:CSD112 3.2 10.6 1.0 CB A:CYS109 3.3 9.0 1.0 CA A:CSD112 3.5 11.4 1.0 OG A:SER113 3.8 13.2 1.0 CB A:SER113 3.9 12.3 1.0 N A:CSD112 3.9 10.9 1.0 O A:SER113 3.9 14.1 1.0 O A:CSD112 4.2 12.7 1.0 C A:CSO114 4.3 11.7 1.0 CA A:CYS109 4.7 10.5 1.0 O A:CSO114 4.7 9.7 1.0 O A:HOH332 4.8 17.2 1.0 O A:CYS109 4.9 13.7 1.0 NH2 B:ARG141 4.9 11.5 1.0 C A:LEU111 4.9 11.8 1.0

Iron binding site 2 out of 2 in the Nitrile Hydratase Complexed with Nitric Oxide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Nitrile Hydratase Complexed with Nitric Oxide within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe300 b:8.0 occ:1.00 N C:NO301 1.6 14.5 1.0 N C:CSO114 2.1 12.8 1.0 N C:SER113 2.1 11.3 1.0 SG C:CSD112 2.3 12.1 1.0 SG C:CSO114 2.3 12.2 1.0 SG C:CYS109 2.3 10.1 1.0 C C:SER113 2.9 12.4 1.0 CA C:SER113 2.9 12.2 1.0 O C:NO301 3.0 16.7 1.0 CA C:CSO114 3.0 12.1 1.0 CB C:CSO114 3.0 12.6 1.0 OD2 C:CSD112 3.1 8.2 1.0 C C:CSD112 3.2 12.2 1.0 OD C:CSO114 3.2 18.4 1.0 OD1 C:CSD112 3.2 13.8 1.0 CB C:CSD112 3.3 8.7 1.0 CB C:CYS109 3.3 9.4 1.0 CA C:CSD112 3.6 10.9 1.0 OG C:SER113 3.7 11.5 1.0 CB C:SER113 3.9 10.6 1.0 N C:CSD112 4.0 10.3 1.0 O C:SER113 4.1 13.0 1.0 O C:CSD112 4.2 12.0 1.0 C C:CSO114 4.3 11.2 1.0 O C:HOH332 4.7 16.7 1.0 O C:CSO114 4.7 10.8 1.0 CA C:CYS109 4.7 11.5 1.0 O C:CYS109 4.9 12.4 1.0 NH2 D:ARG141 4.9 8.5 1.0 O C:THR162 4.9 11.3 1.0

S.Nagashima, M.Nakasako, N.Dohmae, M.Tsujimura, K.Takio, M.Odaka, M.Yohda, N.Kamiya, I.Endo. Novel Non-Heme Iron Center of Nitrile Hydratase with A Claw Setting of Oxygen Atoms. Nat.Struct.Biol. V. 5 347 1998.
ISSN: ISSN 1072-8368
PubMed: 9586994
DOI: 10.1038/NSB0598-347