Iron in PDB 4ego: The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid, PDB code: 4ego was solved by W.Zhou, S.G.Bell, W.Yang, R.M.Zhou, A.B.H.Tan, L.-L.Wong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.00 / 1.76
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	106.862, 143.674, 172.881, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 21.4

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Iron atom in the The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid (pdb code 4ego). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid, PDB code: 4ego:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:13.7 occ:1.00 FE A:HEM501 0.0 13.7 1.0 ND A:HEM501 1.9 15.2 1.0 NB A:HEM501 2.0 14.0 1.0 NC A:HEM501 2.0 10.6 1.0 NA A:HEM501 2.0 12.3 1.0 SG A:CYS358 2.4 16.1 1.0 C4C A:HEM501 3.0 14.8 1.0 C4A A:HEM501 3.0 15.3 1.0 C1D A:HEM501 3.0 14.2 1.0 C4D A:HEM501 3.0 13.5 1.0 C1C A:HEM501 3.0 12.8 1.0 C1B A:HEM501 3.0 13.4 1.0 C4B A:HEM501 3.1 13.1 1.0 C1A A:HEM501 3.1 15.5 1.0 CB A:CYS358 3.3 11.9 1.0 CHD A:HEM501 3.4 12.4 1.0 CHA A:HEM501 3.4 13.9 1.0 CHB A:HEM501 3.4 13.6 1.0 CHC A:HEM501 3.5 12.0 1.0 CA A:CYS358 4.0 13.9 1.0 C9 A:1F1502 4.2 14.7 1.0 C3C A:HEM501 4.2 12.1 1.0 C2C A:HEM501 4.2 10.6 1.0 C2B A:HEM501 4.3 14.5 1.0 C3A A:HEM501 4.3 13.3 1.0 C2D A:HEM501 4.3 13.3 1.0 C3B A:HEM501 4.3 13.0 1.0 C3D A:HEM501 4.3 13.9 1.0 C2A A:HEM501 4.3 11.7 1.0 N10 A:1F1502 4.4 14.6 1.0 O A:ALA248 4.6 18.0 1.0 N A:GLY360 4.7 14.1 1.0 C A:CYS358 4.7 13.8 1.0 N A:VAL359 4.9 14.6 1.0 CB A:ALA248 4.9 16.8 1.0

Iron binding site 2 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:14.8 occ:1.00 FE B:HEM501 0.0 14.8 1.0 ND B:HEM501 1.9 13.3 1.0 NC B:HEM501 2.0 10.7 1.0 NB B:HEM501 2.0 14.3 1.0 NA B:HEM501 2.1 10.8 1.0 SG B:CYS358 2.4 16.3 1.0 C1C B:HEM501 2.9 12.2 1.0 C4C B:HEM501 3.0 10.5 1.0 C4D B:HEM501 3.0 15.9 1.0 C1B B:HEM501 3.0 13.5 1.0 C1D B:HEM501 3.1 12.8 1.0 C4A B:HEM501 3.1 14.7 1.0 C4B B:HEM501 3.1 14.9 1.0 C1A B:HEM501 3.1 13.5 1.0 CB B:CYS358 3.3 15.5 1.0 CHC B:HEM501 3.3 15.8 1.0 CHA B:HEM501 3.4 12.9 1.0 CHB B:HEM501 3.4 14.3 1.0 CHD B:HEM501 3.5 10.8 1.0 CA B:CYS358 4.0 16.0 1.0 C3C B:HEM501 4.2 11.1 1.0 C2C B:HEM501 4.2 13.5 1.0 C3D B:HEM501 4.3 14.9 1.0 C2D B:HEM501 4.3 12.3 1.0 C9 B:1F1502 4.3 12.9 1.0 C2B B:HEM501 4.3 13.0 1.0 C3B B:HEM501 4.3 17.1 1.0 C3A B:HEM501 4.3 11.3 1.0 C2A B:HEM501 4.3 13.2 1.0 N10 B:1F1502 4.5 12.4 1.0 O B:ALA248 4.6 18.9 1.0 C B:CYS358 4.8 15.2 1.0 N B:GLY360 4.8 15.2 1.0 CB B:ALA248 4.9 15.2 1.0 N B:VAL359 4.9 12.8 1.0

Iron binding site 3 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:16.7 occ:1.00 FE C:HEM501 0.0 16.7 1.0 NA C:HEM501 1.9 16.1 1.0 ND C:HEM501 2.0 15.2 1.0 NC C:HEM501 2.0 16.3 1.0 NB C:HEM501 2.1 15.3 1.0 SG C:CYS358 2.3 16.8 1.0 C4A C:HEM501 3.0 15.9 1.0 C1D C:HEM501 3.0 16.9 1.0 C4C C:HEM501 3.0 15.9 1.0 C1A C:HEM501 3.0 14.9 1.0 C4D C:HEM501 3.0 16.9 1.0 C1C C:HEM501 3.1 15.9 1.0 C1B C:HEM501 3.1 16.1 1.0 C4B C:HEM501 3.1 15.2 1.0 CHD C:HEM501 3.4 18.3 1.0 CB C:CYS358 3.4 14.9 1.0 CHA C:HEM501 3.4 12.2 1.0 CHB C:HEM501 3.4 14.4 1.0 CHC C:HEM501 3.5 16.6 1.0 CA C:CYS358 4.0 14.4 1.0 C3A C:HEM501 4.2 13.4 1.0 C3C C:HEM501 4.2 13.8 1.0 C9 C:1F1502 4.2 19.1 1.0 C2A C:HEM501 4.2 14.1 1.0 C2D C:HEM501 4.3 15.7 1.0 C2C C:HEM501 4.3 16.3 1.0 C3D C:HEM501 4.3 15.3 1.0 N10 C:1F1502 4.3 16.9 1.0 C2B C:HEM501 4.3 15.7 1.0 C3B C:HEM501 4.4 13.6 1.0 O C:ALA248 4.6 22.1 1.0 C C:CYS358 4.7 14.8 1.0 N C:GLY360 4.7 15.6 1.0 CB C:ALA248 4.8 22.1 1.0 N C:VAL359 4.9 17.3 1.0

Iron binding site 4 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe502 b:19.7 occ:1.00 FE D:HEM502 0.0 19.7 1.0 ND D:HEM502 2.0 19.7 1.0 NB D:HEM502 2.1 19.5 1.0 NC D:HEM502 2.1 22.6 1.0 NA D:HEM502 2.1 16.1 1.0 SG D:CYS358 2.4 21.3 1.0 C4B D:HEM502 3.0 18.7 1.0 C1D D:HEM502 3.0 19.7 1.0 C4D D:HEM502 3.1 20.4 1.0 C1B D:HEM502 3.1 19.2 1.0 C1C D:HEM502 3.1 17.7 1.0 C4C D:HEM502 3.1 21.8 1.0 C1A D:HEM502 3.1 16.7 1.0 C4A D:HEM502 3.1 15.4 1.0 CB D:CYS358 3.4 14.9 1.0 CHC D:HEM502 3.4 20.3 1.0 CHD D:HEM502 3.4 20.2 1.0 CHA D:HEM502 3.4 17.6 1.0 CHB D:HEM502 3.5 18.9 1.0 CA D:CYS358 4.0 17.0 1.0 C9 D:1F1503 4.2 20.7 1.0 C3B D:HEM502 4.2 20.2 1.0 C2D D:HEM502 4.3 19.3 1.0 C2B D:HEM502 4.3 19.9 1.0 C3D D:HEM502 4.3 20.4 1.0 N10 D:1F1503 4.3 19.9 1.0 C3A D:HEM502 4.3 20.5 1.0 C2C D:HEM502 4.3 22.4 1.0 C3C D:HEM502 4.3 23.1 1.0 C2A D:HEM502 4.4 16.6 1.0 O D:ALA248 4.7 27.3 1.0 C D:CYS358 4.7 15.8 1.0 N D:GLY360 4.7 21.1 1.0 N D:VAL359 4.8 17.8 1.0 CB D:ALA248 4.9 23.1 1.0

S.G.Bell, R.M.Zhou, W.Yang, A.B.H.Tan, A.S.Gentleman, L.-L.Wong, W.Zhou. Investigation of the Substrate Range of CYP199A4: Modification of the Partition Between Hydroxylation and Desaturation Activities By Substrate and Protein Engineering Chemistry V. 18 16677 2012.
ISSN: ISSN 0947-6539
PubMed: 23135838
DOI: 10.1002/CHEM.201202776