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Iron in PDB 1ahj: Nitrile Hydratase

Enzymatic activity of Nitrile Hydratase

All present enzymatic activity of Nitrile Hydratase:
4.2.1.84;

Protein crystallography data

The structure of Nitrile Hydratase, PDB code: 1ahj was solved by W.Huang, G.Schneider, Y.Lindqvist, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 7.50 / 2.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 88.854, 144.239, 159.876, 90.00, 90.00, 90.00
R / Rfree (%) 26.4 / 28.9

Iron Binding Sites:

The binding sites of Iron atom in the Nitrile Hydratase (pdb code 1ahj). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Nitrile Hydratase, PDB code: 1ahj:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 1ahj

Go back to Iron Binding Sites List in 1ahj
Iron binding site 1 out of 4 in the Nitrile Hydratase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Nitrile Hydratase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe208

b:19.7
occ:1.00
 N C:CYS115 1.9 14.6 1.0
N C:SER114 2.1 15.1 1.0
SG C:CYS110 2.2 25.2 1.0
SG C:CYS113 2.3 6.6 1.0
SG C:CYS115 2.4 19.9 1.0
C C:SER114 2.7 15.1 1.0
CA C:SER114 2.8 15.1 1.0
CA C:CYS115 2.9 14.6 1.0
CB C:CYS113 3.0 6.6 1.0
CB C:CYS115 3.0 19.9 1.0
C C:CYS113 3.1 14.2 1.0
CA C:CYS113 3.4 14.2 1.0
CB C:CYS110 3.5 25.2 1.0
O C:SER114 3.8 33.9 1.0
N C:CYS113 3.9 14.2 1.0
CB C:SER114 3.9 33.9 1.0
O C:CYS113 4.2 6.6 1.0
C C:CYS115 4.2 14.6 1.0
NH1 D:ARG56 4.3 25.2 1.0
NH2 D:ARG141 4.5 2.0 1.0
O C:CYS115 4.7 19.9 1.0
OG C:SER114 4.7 33.9 1.0
O C:CYS110 4.8 25.2 1.0
CA C:CYS110 4.9 25.6 1.0

Iron binding site 2 out of 4 in 1ahj

Go back to Iron Binding Sites List in 1ahj
Iron binding site 2 out of 4 in the Nitrile Hydratase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Nitrile Hydratase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe208

b:19.7
occ:1.00
 N A:CYS115 1.8 10.5 1.0
SG A:CYS113 1.9 2.0 1.0
N A:SER114 2.0 24.9 1.0
SG A:CYS110 2.3 16.3 1.0
SG A:CYS115 2.5 2.0 1.0
C A:SER114 2.6 24.9 1.0
CA A:SER114 2.7 24.9 1.0
CA A:CYS115 2.9 10.5 1.0
CB A:CYS113 2.9 2.0 1.0
CB A:CYS115 3.1 2.0 1.0
C A:CYS113 3.1 17.0 1.0
CA A:CYS113 3.4 17.0 1.0
CB A:CYS110 3.6 16.3 1.0
O A:SER114 3.7 18.7 1.0
OG A:SER114 3.8 18.7 1.0
CB A:SER114 3.9 18.7 1.0
N A:CYS113 4.0 17.0 1.0
O A:CYS113 4.2 2.0 1.0
C A:CYS115 4.2 10.5 1.0
NH1 B:ARG56 4.4 20.8 1.0
O A:CYS115 4.7 2.0 1.0
NH2 B:ARG141 4.8 2.0 1.0
O A:CYS110 4.9 16.3 1.0
CA A:CYS110 5.0 8.4 1.0

Iron binding site 3 out of 4 in 1ahj

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Iron binding site 3 out of 4 in the Nitrile Hydratase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Nitrile Hydratase within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe208

b:19.7
occ:1.00
 N E:CYS115 1.9 11.7 1.0
N E:SER114 2.0 19.3 1.0
SG E:CYS113 2.2 16.4 1.0
SG E:CYS115 2.4 22.0 1.0
SG E:CYS110 2.5 28.8 1.0
C E:SER114 2.5 19.3 1.0
CA E:SER114 2.7 19.3 1.0
CA E:CYS115 2.9 11.7 1.0
CB E:CYS113 2.9 16.4 1.0
C E:CYS113 3.1 14.8 1.0
CB E:CYS115 3.1 22.0 1.0
CA E:CYS113 3.5 14.8 1.0
OG E:SER114 3.6 22.4 1.0
O E:SER114 3.7 22.4 1.0
CB E:SER114 3.7 22.4 1.0
CB E:CYS110 3.8 28.8 1.0
N E:CYS113 4.1 14.8 1.0
O E:CYS113 4.2 16.4 1.0
C E:CYS115 4.3 11.7 1.0
NH1 F:ARG56 4.3 21.2 1.0
O E:CYS115 4.8 22.0 1.0
NH2 F:ARG141 4.8 18.8 1.0

Iron binding site 4 out of 4 in 1ahj

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Iron binding site 4 out of 4 in the Nitrile Hydratase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Nitrile Hydratase within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Fe208

b:19.7
occ:1.00
 N G:SER114 1.9 11.5 1.0
N G:CYS115 1.9 13.1 1.0
SG G:CYS113 2.2 6.8 1.0
SG G:CYS110 2.2 14.4 1.0
SG G:CYS115 2.6 2.0 1.0
C G:SER114 2.6 11.5 1.0
CA G:SER114 2.7 11.5 1.0
CB G:CYS113 2.9 6.8 1.0
C G:CYS113 2.9 21.9 1.0
CA G:CYS115 3.0 13.1 1.0
CB G:CYS115 3.2 2.0 1.0
CA G:CYS113 3.3 21.9 1.0
CB G:CYS110 3.6 14.4 1.0
O G:SER114 3.8 31.8 1.0
N G:CYS113 3.8 21.9 1.0
CB G:SER114 3.9 31.8 1.0
OG G:SER114 3.9 31.8 1.0
O G:CYS113 4.0 6.8 1.0
C G:CYS115 4.4 13.1 1.0
NH1 H:ARG56 4.5 25.6 1.0
NH2 H:ARG141 4.7 19.1 1.0
O G:CYS110 4.8 14.4 1.0
O G:CYS115 4.8 2.0 1.0
CA G:CYS110 4.9 3.2 1.0
C G:LEU112 4.9 2.0 1.0

Reference:

W.Huang, J.Jia, J.Cummings, M.Nelson, G.Schneider, Y.Lindqvist. Crystal Structure of Nitrile Hydratase Reveals A Novel Iron Centre in A Novel Fold. Structure V. 5 691 1997.
ISSN: ISSN 0969-2126
PubMed: 9195885
DOI: 10.1016/S0969-2126(97)00223-2
Page generated: Sat Aug 3 02:11:01 2024

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