Iron in PDB 8w1k: Crystal Structure of A Fatty Acid Decarboxylase From Corynebacterium Lipophiloflavum in Complex with Oleic Acid

The structure of Crystal Structure of A Fatty Acid Decarboxylase From Corynebacterium Lipophiloflavum in Complex with Oleic Acid, PDB code: 8w1k was solved by W.C.Generoso, R.Y.Miyamoto, M.T.Murakami, L.M.Zanphorlin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.95 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	158.905, 170.367, 121.603, 90, 90, 90
R / Rfree (%)	16.8 / 19.7

The structure of Crystal Structure of A Fatty Acid Decarboxylase From Corynebacterium Lipophiloflavum in Complex with Oleic Acid also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Crystal Structure of A Fatty Acid Decarboxylase From Corynebacterium Lipophiloflavum in Complex with Oleic Acid (pdb code 8w1k). 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 A Fatty Acid Decarboxylase From Corynebacterium Lipophiloflavum in Complex with Oleic Acid, PDB code: 8w1k:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Crystal Structure of A Fatty Acid Decarboxylase From Corynebacterium Lipophiloflavum in Complex with Oleic Acid


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 A Fatty Acid Decarboxylase From Corynebacterium Lipophiloflavum in Complex with Oleic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:20.4 occ:1.00 FE A:HEM501 0.0 20.4 1.0 NA A:HEM501 2.0 18.4 1.0 ND A:HEM501 2.0 18.9 1.0 NB A:HEM501 2.1 20.3 1.0 NC A:HEM501 2.1 20.9 1.0 SG A:CYS375 2.4 19.1 1.0 C1A A:HEM501 3.1 20.9 1.0 C1D A:HEM501 3.1 19.4 1.0 C4A A:HEM501 3.1 20.0 1.0 C4D A:HEM501 3.1 18.4 1.0 C4C A:HEM501 3.1 21.4 1.0 C1B A:HEM501 3.1 16.2 1.0 C4B A:HEM501 3.1 20.5 1.0 C1C A:HEM501 3.1 18.4 1.0 CB A:CYS375 3.3 18.8 1.0 CHD A:HEM501 3.4 20.8 1.0 CHA A:HEM501 3.4 19.3 1.0 CHB A:HEM501 3.4 18.8 1.0 CHC A:HEM501 3.4 19.5 1.0 O A:HOH785 3.8 36.1 1.0 CA A:CYS375 4.1 17.0 1.0 C3A A:HEM501 4.3 26.4 1.0 C3C A:HEM501 4.3 19.6 1.0 C2A A:HEM501 4.3 21.9 1.0 C2C A:HEM501 4.3 23.3 1.0 C3D A:HEM501 4.3 17.6 1.0 C2D A:HEM501 4.3 17.9 1.0 C2B A:HEM501 4.3 18.0 1.0 C3B A:HEM501 4.3 23.4 1.0 NE2 A:GLN364 4.4 17.1 1.0 C2 A:OLA502 4.6 28.8 1.0 CB A:PRO249 4.7 17.9 1.0 CD A:PRO376 4.8 15.2 1.0 O A:HOH887 4.9 35.5 1.0 N A:GLY377 5.0 17.6 1.0 C A:CYS375 5.0 21.3 1.0

Iron binding site 2 out of 3 in the Crystal Structure of A Fatty Acid Decarboxylase From Corynebacterium Lipophiloflavum in Complex with Oleic Acid


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 A Fatty Acid Decarboxylase From Corynebacterium Lipophiloflavum in Complex with Oleic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:22.3 occ:1.00 FE B:HEM501 0.0 22.3 1.0 NB B:HEM501 2.0 22.5 1.0 NA B:HEM501 2.1 21.3 1.0 NC B:HEM501 2.1 22.7 1.0 ND B:HEM501 2.1 20.7 1.0 SG B:CYS375 2.3 22.6 1.0 C4B B:HEM501 3.0 22.5 1.0 C1C B:HEM501 3.0 25.8 1.0 C4C B:HEM501 3.1 23.4 1.0 C1B B:HEM501 3.1 22.4 1.0 C4A B:HEM501 3.1 22.8 1.0 C4D B:HEM501 3.1 23.2 1.0 C1A B:HEM501 3.1 22.5 1.0 C1D B:HEM501 3.1 23.9 1.0 CB B:CYS375 3.3 20.3 1.0 CHC B:HEM501 3.4 21.8 1.0 CHB B:HEM501 3.4 23.8 1.0 CHA B:HEM501 3.4 20.9 1.0 CHD B:HEM501 3.5 21.2 1.0 O B:HOH652 3.8 35.8 1.0 CA B:CYS375 4.1 22.8 1.0 C2C B:HEM501 4.2 25.6 1.0 NE2 B:GLN364 4.3 19.6 1.0 C3C B:HEM501 4.3 23.1 1.0 C3B B:HEM501 4.3 19.5 1.0 C2B B:HEM501 4.3 23.5 1.0 C3A B:HEM501 4.3 23.0 1.0 C3D B:HEM501 4.3 22.4 1.0 C2D B:HEM501 4.3 21.3 1.0 C2A B:HEM501 4.3 22.0 1.0 C2 B:OLA502 4.7 28.0 1.0 CB B:PRO249 4.7 19.4 1.0 CD B:PRO376 4.8 19.1 1.0 C B:CYS375 5.0 18.2 1.0

Iron binding site 3 out of 3 in the Crystal Structure of A Fatty Acid Decarboxylase From Corynebacterium Lipophiloflavum in Complex with Oleic Acid


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 A Fatty Acid Decarboxylase From Corynebacterium Lipophiloflavum in Complex with Oleic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:24.5 occ:1.00 FE C:HEM501 0.0 24.5 1.0 NC C:HEM501 2.0 25.3 1.0 NB C:HEM501 2.1 24.8 1.0 NA C:HEM501 2.1 27.1 1.0 ND C:HEM501 2.1 21.9 1.0 SG C:CYS375 2.4 23.8 1.0 C4C C:HEM501 3.0 22.2 1.0 C1C C:HEM501 3.0 25.9 1.0 C4B C:HEM501 3.1 24.5 1.0 C1D C:HEM501 3.1 23.3 1.0 C1B C:HEM501 3.1 21.0 1.0 C1A C:HEM501 3.1 26.2 1.0 C4A C:HEM501 3.1 22.3 1.0 C4D C:HEM501 3.1 25.7 1.0 CB C:CYS375 3.4 22.9 1.0 CHD C:HEM501 3.4 23.5 1.0 CHC C:HEM501 3.4 21.8 1.0 CHB C:HEM501 3.5 22.6 1.0 CHA C:HEM501 3.5 25.6 1.0 O C:HOH631 3.7 41.6 1.0 CA C:CYS375 4.1 20.6 1.0 C3C C:HEM501 4.2 25.9 1.0 C2C C:HEM501 4.2 24.6 1.0 C3B C:HEM501 4.3 20.6 1.0 C2B C:HEM501 4.3 22.8 1.0 C2D C:HEM501 4.3 23.5 1.0 C3A C:HEM501 4.3 23.6 1.0 C2A C:HEM501 4.3 25.8 1.0 C3D C:HEM501 4.3 25.9 1.0 NE2 C:GLN364 4.4 20.3 1.0 C2 C:OLA502 4.7 25.6 1.0 CB C:PRO249 4.7 26.1 1.0 CD C:PRO376 4.7 26.5 1.0 N C:GLY377 4.9 22.6 1.0 C C:CYS375 4.9 22.7 1.0

W.C.Generoso, A.H.S.Alvarenga, I.T.Simoes, R.Y.Miyamoto, F.Mandelli, C.A.Santos, C.R.Santos, F.M.Colombari, M.A.B.Morais, R.Fernandes, G.F.Persinoti, M.T.Murakami, L.M.Zanphorlin. Coordinated Conformational Changes Play A Pivotal Role in Unsaturated Fatty Acid Decarboxylation Into Renewable Olefin To Be Published.