Iron in PDB 1eg9: Naphthalene 1,2-Dioxygenase with Indole Bound in the Active Site.

All present enzymatic activity of Naphthalene 1,2-Dioxygenase with Indole Bound in the Active Site.:
1.14.12.12;

The structure of Naphthalene 1,2-Dioxygenase with Indole Bound in the Active Site., PDB code: 1eg9 was solved by E.Carredano, A.Karlsson, B.Kauppi, D.Choudhury, R.E.Parales, J.V.Parales, K.Lee, D.T.Gibson, H.Eklund, S.Ramaswamy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.60
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	140.169, 140.169, 209.248, 90.00, 90.00, 120.00
R / Rfree (%)	19 / 22

The binding sites of Iron atom in the Naphthalene 1,2-Dioxygenase with Indole Bound in the Active Site. (pdb code 1eg9). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Naphthalene 1,2-Dioxygenase with Indole Bound in the Active Site., PDB code: 1eg9:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Naphthalene 1,2-Dioxygenase with Indole Bound in the Active Site.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Naphthalene 1,2-Dioxygenase with Indole Bound in the Active Site. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe752 b:22.4 occ:1.00 O A:HOH1182 2.0 28.2 1.0 OD2 A:ASP362 2.0 19.7 1.0 NE2 A:HIS213 2.1 16.0 1.0 NE2 A:HIS208 2.2 14.1 1.0 OD1 A:ASP362 2.5 28.5 1.0 CG A:ASP362 2.6 19.4 1.0 CE1 A:HIS213 2.9 18.0 1.0 CD2 A:HIS208 3.1 12.3 1.0 CD2 A:HIS213 3.2 18.0 1.0 CE1 A:HIS208 3.2 16.1 1.0 OD1 A:ASN201 3.8 23.7 1.0 O A:HOH966 4.1 32.2 1.0 ND1 A:HIS213 4.1 12.7 1.0 CB A:ASP362 4.1 17.1 1.0 CG A:HIS213 4.2 13.8 1.0 CG A:HIS208 4.3 14.3 1.0 ND1 A:HIS208 4.3 14.5 1.0 ND2 A:ASN201 4.3 17.5 1.0 O A:HOH1180 4.3 29.0 1.0 CG2 A:THR212 4.3 15.7 1.0 CG A:ASN201 4.4 22.2 1.0 C3 A:IND708 4.4 34.0 1.0 C2 A:IND708 4.6 33.6 1.0 CA A:ASP362 5.0 16.4 1.0

Iron binding site 2 out of 3 in the Naphthalene 1,2-Dioxygenase with Indole Bound in the Active Site.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Naphthalene 1,2-Dioxygenase with Indole Bound in the Active Site. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe751 b:10.2 occ:1.00 FE1 A:FES751 0.0 10.2 1.0 ND1 A:HIS83 2.1 11.5 1.0 ND1 A:HIS104 2.1 18.1 1.0 S1 A:FES751 2.3 17.9 1.0 S2 A:FES751 2.3 16.1 1.0 FE2 A:FES751 2.8 8.1 1.0 CE1 A:HIS104 3.0 12.0 1.0 CG A:HIS83 3.1 13.0 1.0 CE1 A:HIS83 3.1 18.4 1.0 CG A:HIS104 3.1 11.9 1.0 CB A:HIS104 3.4 12.3 1.0 CB A:HIS83 3.4 11.3 1.0 N A:HIS104 3.8 13.8 1.0 N A:ARG84 4.1 14.9 1.0 CB A:TYR103 4.1 13.6 1.0 NE2 A:HIS104 4.2 13.1 1.0 CA A:HIS104 4.2 15.4 1.0 CD2 A:HIS104 4.2 13.2 1.0 NE2 A:HIS83 4.2 13.1 1.0 CD2 A:HIS83 4.2 16.3 1.0 CG A:ARG84 4.3 26.8 1.0 CG A:TYR103 4.4 11.8 1.0 SG A:CYS81 4.5 12.0 1.0 SG A:CYS101 4.6 11.5 1.0 CB A:ARG84 4.6 16.6 1.0 CD1 A:TYR103 4.6 15.5 1.0 CA A:HIS83 4.6 14.9 1.0 C A:TYR103 4.7 14.1 1.0 C A:HIS83 4.8 18.8 1.0 CA A:ARG84 4.9 14.3 1.0 CA A:TYR103 5.0 12.1 1.0 C A:HIS104 5.0 17.0 1.0 CD1 A:TRP106 5.0 19.0 1.0

Iron binding site 3 out of 3 in the Naphthalene 1,2-Dioxygenase with Indole Bound in the Active Site.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Naphthalene 1,2-Dioxygenase with Indole Bound in the Active Site. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe751 b:8.1 occ:1.00 FE2 A:FES751 0.0 8.1 1.0 S1 A:FES751 2.2 17.9 1.0 SG A:CYS101 2.3 11.5 1.0 S2 A:FES751 2.3 16.1 1.0 SG A:CYS81 2.4 12.0 1.0 FE1 A:FES751 2.8 10.2 1.0 CB A:CYS101 3.1 14.2 1.0 CB A:CYS81 3.1 11.5 1.0 CB A:HIS83 4.1 11.3 1.0 CB A:TYR103 4.3 13.6 1.0 ND1 A:HIS83 4.5 11.5 1.0 N A:HIS104 4.5 13.8 1.0 CB A:LYS86 4.5 15.7 1.0 ND1 A:HIS104 4.6 18.1 1.0 CA A:CYS101 4.6 14.5 1.0 CA A:CYS81 4.6 11.1 1.0 N A:ARG84 4.7 14.9 1.0 CG A:HIS83 4.8 13.0 1.0 CB A:TRP106 4.9 14.8 1.0 N A:TYR103 4.9 12.9 1.0 N A:LYS86 5.0 13.1 1.0 N A:HIS83 5.0 15.2 1.0

E.Carredano, A.Karlsson, B.Kauppi, D.Choudhury, R.E.Parales, J.V.Parales, K.Lee, D.T.Gibson, H.Eklund, S.Ramaswamy. Substrate Binding Site of Naphthalene 1,2-Dioxygenase: Functional Implications of Indole Binding. J.Mol.Biol. V. 296 701 2000.
ISSN: ISSN 0022-2836
PubMed: 10669618
DOI: 10.1006/JMBI.1999.3462