Iron in PDB 4hm6: Naphthalene 1,2-Dioxygenase Bound to Phenetole

All present enzymatic activity of Naphthalene 1,2-Dioxygenase Bound to Phenetole:
1.14.12.12;

The structure of Naphthalene 1,2-Dioxygenase Bound to Phenetole, PDB code: 4hm6 was solved by D.J.Ferraro, S.Ramaswamy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.98 / 1.50
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	139.827, 139.827, 208.205, 90.00, 90.00, 120.00
R / Rfree (%)	15.2 / 18.8

The binding sites of Iron atom in the Naphthalene 1,2-Dioxygenase Bound to Phenetole (pdb code 4hm6). 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 Bound to Phenetole, PDB code: 4hm6:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Naphthalene 1,2-Dioxygenase Bound to Phenetole


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 Bound to Phenetole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:15.1 occ:1.00 FE1 A:FES501 0.0 15.1 1.0 S1 A:FES501 2.2 16.0 1.0 S2 A:FES501 2.2 14.2 1.0 ND1 A:HIS83 2.2 15.5 1.0 ND1 A:HIS104 2.3 14.8 1.0 FE2 A:FES501 2.6 14.3 1.0 CG A:HIS83 3.1 16.0 1.0 CG A:HIS104 3.2 14.4 1.0 CE1 A:HIS104 3.2 14.6 1.0 CE1 A:HIS83 3.3 15.2 1.0 CB A:HIS83 3.3 14.8 1.0 CB A:HIS104 3.5 13.8 1.0 N A:HIS104 3.7 14.2 1.0 N A:ARG84 4.0 16.6 1.0 CB A:TYR103 4.1 13.9 1.0 CA A:HIS104 4.1 14.3 1.0 CG A:ARG84 4.3 21.4 1.0 NE2 A:HIS104 4.3 16.6 1.0 CD2 A:HIS83 4.3 16.5 1.0 CD2 A:HIS104 4.3 15.5 1.0 NE2 A:HIS83 4.4 15.0 1.0 SG A:CYS81 4.4 14.1 1.0 CG A:TYR103 4.4 12.2 1.0 CB A:ARG84 4.5 18.1 1.0 SG A:CYS101 4.5 14.6 1.0 CD2 A:TYR103 4.6 14.1 1.0 CA A:HIS83 4.6 15.3 1.0 C A:TYR103 4.6 14.9 1.0 C A:HIS83 4.7 16.8 1.0 CA A:ARG84 4.8 17.0 1.0 CA A:TYR103 4.9 14.3 1.0 C A:HIS104 4.9 16.6 1.0

Iron binding site 2 out of 3 in the Naphthalene 1,2-Dioxygenase Bound to Phenetole


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 Bound to Phenetole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:14.3 occ:1.00 FE2 A:FES501 0.0 14.3 1.0 S1 A:FES501 2.2 16.0 1.0 S2 A:FES501 2.2 14.2 1.0 SG A:CYS101 2.4 14.6 1.0 SG A:CYS81 2.4 14.1 1.0 FE1 A:FES501 2.6 15.1 1.0 CB A:CYS101 3.1 14.0 1.0 CB A:CYS81 3.2 12.6 1.0 CB A:HIS83 4.1 14.8 1.0 CB A:TYR103 4.2 13.9 1.0 N A:HIS104 4.4 14.2 1.0 ND1 A:HIS83 4.5 15.5 1.0 CB A:LYS86 4.6 19.7 1.0 CA A:CYS101 4.6 14.3 1.0 ND1 A:HIS104 4.6 14.8 1.0 N A:ARG84 4.6 16.6 1.0 CA A:CYS81 4.6 13.1 1.0 CG A:HIS83 4.8 16.0 1.0 CB A:TRP106 4.8 15.7 1.0 N A:TYR103 4.9 14.4 1.0 N A:HIS83 4.9 15.4 1.0 N A:LYS86 5.0 15.0 1.0

Iron binding site 3 out of 3 in the Naphthalene 1,2-Dioxygenase Bound to Phenetole


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 Bound to Phenetole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:20.8 occ:1.00 O A:HOH1180 1.9 28.3 1.0 NE2 A:HIS213 2.0 17.7 1.0 NE2 A:HIS208 2.1 16.4 1.0 OD1 A:ASP362 2.2 19.9 1.0 OD2 A:ASP362 2.4 25.7 1.0 CG A:ASP362 2.6 21.9 1.0 CE1 A:HIS213 2.9 16.3 1.0 CD2 A:HIS208 3.0 15.8 1.0 CD2 A:HIS213 3.1 18.1 1.0 CE1 A:HIS208 3.2 16.3 1.0 ND2 A:ASN201 3.7 21.3 1.0 ND1 A:HIS213 4.1 15.7 1.0 O A:HOH784 4.1 27.6 1.0 CB A:ASP362 4.1 19.0 1.0 CG A:HIS213 4.2 16.4 1.0 CG A:HIS208 4.2 16.4 1.0 ND1 A:HIS208 4.2 16.8 1.0 O7 A:16Q503 4.2 41.2 0.5 OD1 A:ASN201 4.3 22.3 1.0 C2 A:16Q503 4.3 42.0 0.5 C3 A:16Q503 4.3 42.1 0.5 O A:HOH820 4.4 29.6 1.0 CG2 A:THR212 4.4 16.6 1.0 C8 A:16Q503 4.4 39.8 0.5 CG A:ASN201 4.4 19.8 1.0

D.J.Ferraro, S.Ramaswamy. Naphthalene 1,2-Dioxygenase Bound to Phenetole To Be Published.