Iron in PDB 2hmo: Crystal Structure of Naphthalene 1,2-Dioxygenase Bound to 3- Nitrotoluene.

All present enzymatic activity of Crystal Structure of Naphthalene 1,2-Dioxygenase Bound to 3- Nitrotoluene.:
1.14.12.12;

The structure of Crystal Structure of Naphthalene 1,2-Dioxygenase Bound to 3- Nitrotoluene., PDB code: 2hmo was solved by D.J.Ferraro, A.L.Okerlund, J.C.Mowers, S.Ramaswamy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.95 / 1.60
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	140.211, 140.211, 208.271, 90.00, 90.00, 120.00
R / Rfree (%)	16.1 / 19.7

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

Iron binding site 1 out of 3 in the Crystal Structure of Naphthalene 1,2-Dioxygenase Bound to 3- Nitrotoluene.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Naphthalene 1,2-Dioxygenase Bound to 3- Nitrotoluene. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe450 b:28.5 occ:1.00 O A:HOH1059 1.8 32.7 1.0 O A:HOH1102 2.1 35.4 1.0 NE2 A:HIS213 2.1 21.4 1.0 NE2 A:HIS208 2.2 21.9 1.0 OD1 A:ASP362 2.3 25.6 1.0 OD2 A:ASP362 2.6 28.8 1.0 CG A:ASP362 2.7 23.4 1.0 CE1 A:HIS213 3.0 20.0 1.0 CD2 A:HIS208 3.0 22.6 1.0 CD2 A:HIS213 3.1 21.9 1.0 CE1 A:HIS208 3.2 21.4 1.0 ND2 A:ASN201 3.7 27.2 1.0 O1N A:3NT801 4.0 30.6 0.3 ND1 A:HIS213 4.1 19.1 1.0 CG A:HIS213 4.2 20.1 1.0 CG A:HIS208 4.2 21.1 1.0 CB A:ASP362 4.2 21.4 1.0 O A:HOH1068 4.3 33.9 1.0 ND1 A:HIS208 4.3 21.2 1.0 O A:HOH1153 4.3 38.8 1.0 OD1 A:ASN201 4.4 26.2 1.0 CG2 A:THR212 4.4 21.3 1.0 CG A:ASN201 4.4 22.1 1.0 C7 A:3NT801 4.5 30.4 0.3 C2 A:3NT801 4.7 31.9 0.3 C1 A:3NT801 4.7 33.6 0.3 C2 A:3NT801 4.7 32.4 0.3 N3 A:3NT801 4.8 37.9 0.3

Iron binding site 2 out of 3 in the Crystal Structure of Naphthalene 1,2-Dioxygenase Bound to 3- Nitrotoluene.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Naphthalene 1,2-Dioxygenase Bound to 3- Nitrotoluene. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe815 b:18.5 occ:1.00 FE1 A:FES815 0.0 18.5 1.0 ND1 A:HIS104 2.1 19.5 1.0 ND1 A:HIS83 2.1 19.9 1.0 S1 A:FES815 2.2 19.7 1.0 S2 A:FES815 2.2 17.9 1.0 FE2 A:FES815 2.7 17.4 1.0 CE1 A:HIS104 3.1 19.0 1.0 CG A:HIS104 3.1 18.1 1.0 CG A:HIS83 3.1 18.1 1.0 CE1 A:HIS83 3.2 18.6 1.0 CB A:HIS83 3.3 18.1 1.0 CB A:HIS104 3.4 18.9 1.0 N A:HIS104 3.8 19.1 1.0 N A:ARG84 4.0 18.1 1.0 CB A:TYR103 4.1 19.6 1.0 NE2 A:HIS104 4.1 19.1 1.0 CA A:HIS104 4.2 19.0 1.0 CD2 A:HIS104 4.2 18.8 1.0 CD2 A:HIS83 4.3 19.0 1.0 NE2 A:HIS83 4.3 18.4 1.0 CG A:ARG84 4.3 20.8 1.0 CG A:TYR103 4.4 18.6 1.0 SG A:CYS81 4.4 17.2 1.0 CD2 A:TYR103 4.5 19.1 1.0 CB A:ARG84 4.5 19.3 1.0 SG A:CYS101 4.6 18.2 1.0 CA A:HIS83 4.6 18.1 1.0 C A:TYR103 4.7 19.4 1.0 C A:HIS83 4.8 17.9 1.0 CA A:ARG84 4.8 18.6 1.0 CA A:TYR103 4.9 18.9 1.0 C A:HIS104 5.0 19.7 1.0 CD1 A:TRP106 5.0 19.7 1.0

Iron binding site 3 out of 3 in the Crystal Structure of Naphthalene 1,2-Dioxygenase Bound to 3- Nitrotoluene.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Naphthalene 1,2-Dioxygenase Bound to 3- Nitrotoluene. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe815 b:17.4 occ:1.00 FE2 A:FES815 0.0 17.4 1.0 S1 A:FES815 2.2 19.7 1.0 S2 A:FES815 2.2 17.9 1.0 SG A:CYS101 2.3 18.2 1.0 SG A:CYS81 2.3 17.2 1.0 FE1 A:FES815 2.7 18.5 1.0 CB A:CYS101 3.1 18.8 1.0 CB A:CYS81 3.2 16.5 1.0 CB A:HIS83 4.1 18.1 1.0 CB A:TYR103 4.2 19.6 1.0 ND1 A:HIS83 4.5 19.9 1.0 ND1 A:HIS104 4.5 19.5 1.0 N A:HIS104 4.5 19.1 1.0 CA A:CYS101 4.5 19.1 1.0 CB A:LYS86 4.6 19.8 1.0 CA A:CYS81 4.6 17.1 1.0 N A:ARG84 4.7 18.1 1.0 CG A:HIS83 4.8 18.1 1.0 CB A:TRP106 4.8 19.5 1.0 N A:TYR103 4.9 18.8 1.0 N A:HIS83 4.9 18.4 1.0 C A:CYS101 5.0 19.5 1.0

D.J.Ferraro, A.L.Okerlund, J.C.Mowers, S.Ramaswamy. Structural Basis For Regioselectivity and Stereoselectivity of Product Formation By Naphthalene 1,2-Dioxygenase. J.Bacteriol. V. 188 6986 2006.
ISSN: ISSN 0021-9193
PubMed: 16980501
DOI: 10.1128/JB.00707-06