Iron in PDB 5llz: Dehaloperoxidase B From Amphitrite Ornata: Benzotriazole Complex

The structure of Dehaloperoxidase B From Amphitrite Ornata: Benzotriazole Complex, PDB code: 5llz was solved by T.M.Chicano, F.S.N.Dworkowski, M.A.Hough, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.57 / 1.14
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.680, 67.070, 69.010, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 17.9

The binding sites of Iron atom in the Dehaloperoxidase B From Amphitrite Ornata: Benzotriazole Complex (pdb code 5llz). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Dehaloperoxidase B From Amphitrite Ornata: Benzotriazole Complex, PDB code: 5llz:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Dehaloperoxidase B From Amphitrite Ornata: Benzotriazole Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Dehaloperoxidase B From Amphitrite Ornata: Benzotriazole Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:44.6 occ:1.00 FE A:HEM201 0.0 44.6 1.0 ND A:HEM201 1.7 24.7 1.0 NA A:HEM201 2.0 31.8 1.0 NC A:HEM201 2.0 42.5 1.0 NB A:HEM201 2.2 46.0 1.0 NE2 A:HIS89 2.3 29.6 1.0 NE2 A:HIS55 2.6 21.4 1.0 C4D A:HEM201 2.7 22.8 1.0 C1D A:HEM201 2.8 35.4 1.0 C1A A:HEM201 2.9 31.2 1.0 C4A A:HEM201 3.0 22.9 1.0 C1C A:HEM201 3.0 27.5 1.0 C4B A:HEM201 3.1 34.4 1.0 C4C A:HEM201 3.1 35.0 1.0 CD2 A:HIS89 3.2 28.1 1.0 CHA A:HEM201 3.3 27.4 1.0 C1B A:HEM201 3.3 22.2 1.0 CE1 A:HIS89 3.3 36.3 1.0 CHC A:HEM201 3.4 31.7 1.0 CHD A:HEM201 3.4 29.5 1.0 CE1 A:HIS55 3.5 24.7 1.0 CHB A:HEM201 3.5 30.5 1.0 CD2 A:HIS55 3.7 22.9 1.0 C3D A:HEM201 4.1 32.0 1.0 C2A A:HEM201 4.1 26.8 1.0 C2D A:HEM201 4.1 33.6 1.0 C3A A:HEM201 4.2 25.8 1.0 C2C A:HEM201 4.2 29.9 1.0 CG2 A:VAL59 4.2 24.9 1.0 C3C A:HEM201 4.3 28.5 1.0 ND1 A:HIS89 4.4 27.1 1.0 CG A:HIS89 4.4 26.2 1.0 C3B A:HEM201 4.4 30.4 1.0 C2B A:HEM201 4.5 27.8 1.0 ND1 A:HIS55 4.7 21.8 1.0 CG A:HIS55 4.8 22.1 1.0 CE A:MET86 4.8 28.3 1.0

Iron binding site 2 out of 2 in the Dehaloperoxidase B From Amphitrite Ornata: Benzotriazole Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Dehaloperoxidase B From Amphitrite Ornata: Benzotriazole Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:13.6 occ:1.00 FE B:HEM201 0.0 13.6 1.0 ND B:HEM201 2.0 14.0 1.0 NA B:HEM201 2.0 14.0 1.0 NC B:HEM201 2.0 13.9 1.0 NAF B:0CT202 2.0 16.7 1.0 NB B:HEM201 2.1 12.0 1.0 NE2 B:HIS89 2.2 13.9 1.0 NAE B:0CT202 2.9 20.7 1.0 C1D B:HEM201 3.0 14.7 1.0 C4D B:HEM201 3.1 14.9 1.0 C1B B:HEM201 3.1 12.0 1.0 C4B B:HEM201 3.1 13.1 1.0 C1A B:HEM201 3.1 13.8 1.0 C1C B:HEM201 3.1 14.0 1.0 C4C B:HEM201 3.1 14.1 1.0 C4A B:HEM201 3.1 13.8 1.0 CE1 B:HIS89 3.1 14.2 1.0 CD2 B:HIS89 3.1 14.2 1.0 CAH B:0CT202 3.2 20.6 1.0 CHD B:HEM201 3.4 14.9 1.0 CHB B:HEM201 3.5 12.7 1.0 CHA B:HEM201 3.5 16.4 1.0 CHC B:HEM201 3.5 13.4 1.0 CAC B:0CT202 3.9 21.4 1.0 NAG B:0CT202 4.2 19.7 1.0 ND1 B:HIS89 4.3 13.5 1.0 C2C B:HEM201 4.3 13.5 1.0 CG B:HIS89 4.3 13.5 1.0 C2D B:HEM201 4.3 17.0 1.0 C3C B:HEM201 4.3 13.9 1.0 C2A B:HEM201 4.3 14.5 1.0 C3D B:HEM201 4.3 16.5 1.0 C2B B:HEM201 4.3 11.1 1.0 C3A B:HEM201 4.3 13.4 1.0 C3B B:HEM201 4.4 12.1 1.0 CAI B:0CT202 4.4 18.1 1.0 CG2 B:VAL59 4.8 12.9 1.0 CG1 B:VAL59 5.0 11.6 1.0

T.M.Chicano, M.A.Hough. Dehaloperoxidase B From Amphitrite Ornata: Benzotriazole Complex To Be Published.