Iron in PDB 4hjl: Naphthalene 1,2-Dioxygenase Bound to 1-Chloronaphthalene

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

The structure of Naphthalene 1,2-Dioxygenase Bound to 1-Chloronaphthalene, PDB code: 4hjl 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)	44.74 / 1.50
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	139.957, 139.957, 208.417, 90.00, 90.00, 120.00
R / Rfree (%)	14.6 / 17.7

The structure of Naphthalene 1,2-Dioxygenase Bound to 1-Chloronaphthalene also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

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

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


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 1-Chloronaphthalene within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:13.1 occ:1.00 FE1 A:FES501 0.0 13.1 1.0 S1 A:FES501 2.2 14.5 1.0 S2 A:FES501 2.2 13.2 1.0 ND1 A:HIS83 2.2 11.2 1.0 ND1 A:HIS104 2.2 12.0 1.0 FE2 A:FES501 2.7 12.1 1.0 CG A:HIS83 3.1 12.1 1.0 CE1 A:HIS104 3.1 12.7 1.0 CG A:HIS104 3.2 11.2 1.0 CE1 A:HIS83 3.2 12.5 1.0 CB A:HIS83 3.4 11.7 1.0 CB A:HIS104 3.5 11.6 1.0 N A:HIS104 3.7 11.5 1.0 N A:ARG84 4.0 13.1 1.0 CB A:TYR103 4.1 10.1 1.0 CA A:HIS104 4.2 12.5 1.0 NE2 A:HIS104 4.2 13.0 1.0 CD2 A:HIS104 4.3 13.1 1.0 CD2 A:HIS83 4.3 12.8 1.0 NE2 A:HIS83 4.3 12.9 1.0 SG A:CYS81 4.4 11.1 1.0 CG A:TYR103 4.4 10.3 1.0 SG A:CYS101 4.5 11.8 1.0 CD2 A:TYR103 4.6 12.0 1.0 CB A:ARG84 4.6 15.6 1.0 CA A:HIS83 4.6 13.0 1.0 C A:TYR103 4.6 10.5 1.0 C A:HIS83 4.8 13.0 1.0 CA A:ARG84 4.8 13.8 1.0 CG A:ARG84 4.9 17.3 1.0 CA A:TYR103 4.9 10.3 1.0 C A:HIS104 4.9 13.5 1.0

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


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 1-Chloronaphthalene within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:12.1 occ:1.00 FE2 A:FES501 0.0 12.1 1.0 S1 A:FES501 2.2 14.5 1.0 S2 A:FES501 2.2 13.2 1.0 SG A:CYS101 2.3 11.8 1.0 SG A:CYS81 2.3 11.1 1.0 FE1 A:FES501 2.7 13.1 1.0 CB A:CYS101 3.1 11.8 1.0 CB A:CYS81 3.2 10.2 1.0 CB A:HIS83 4.1 11.7 1.0 CB A:TYR103 4.2 10.1 1.0 CB A:LYS86 4.4 12.5 1.0 N A:HIS104 4.5 11.5 1.0 ND1 A:HIS83 4.5 11.2 1.0 ND1 A:HIS104 4.6 12.0 1.0 CA A:CYS101 4.6 11.0 1.0 N A:ARG84 4.6 13.1 1.0 CA A:CYS81 4.6 10.5 1.0 CG A:HIS83 4.8 12.1 1.0 CB A:TRP106 4.8 11.9 1.0 N A:TYR103 4.9 11.8 1.0 N A:HIS83 4.9 12.6 1.0 N A:LYS86 5.0 11.4 1.0

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


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 1-Chloronaphthalene within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:18.1 occ:1.00 O A:HOH770 2.0 21.8 1.0 NE2 A:HIS213 2.1 14.5 1.0 OD1 A:ASP362 2.1 14.7 1.0 NE2 A:HIS208 2.1 13.3 1.0 OD2 A:ASP362 2.5 19.6 1.0 CG A:ASP362 2.6 16.2 1.0 CE1 A:HIS213 2.9 13.9 1.0 CD2 A:HIS208 3.0 12.7 1.0 CD2 A:HIS213 3.1 13.3 1.0 CE1 A:HIS208 3.2 13.6 1.0 ND2 A:ASN201 3.8 16.9 1.0 ND1 A:HIS213 4.1 11.7 1.0 CB A:ASP362 4.1 15.6 1.0 O A:HOH777 4.2 23.2 1.0 OD1 A:ASN201 4.2 18.5 1.0 CG A:HIS213 4.2 12.8 1.0 CG A:HIS208 4.2 13.7 1.0 ND1 A:HIS208 4.2 13.2 1.0 C02 A:15O503 4.2 30.0 1.0 O A:HOH765 4.3 23.2 1.0 CG2 A:THR212 4.3 13.2 1.0 CG A:ASN201 4.4 15.8 1.0 C01 A:15O503 4.6 30.0 1.0 C03 A:15O503 4.9 30.0 1.0 CA A:ASP362 5.0 14.5 1.0

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