Iron in PDB 4egp: The X-Ray Crystal Structure of CYP199A4 in Complex with 2-Naphthoic Acid

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with 2-Naphthoic Acid, PDB code: 4egp 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)	48.94 / 3.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	143.545, 172.210, 106.258, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 28.7

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with 2-Naphthoic Acid also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

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

Iron binding site 1 out of 2 in the The X-Ray Crystal Structure of CYP199A4 in Complex with 2-Naphthoic 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 2-Naphthoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:37.1 occ:1.00 FE A:HEM501 0.0 37.1 1.0 ND A:HEM501 2.0 35.5 1.0 NA A:HEM501 2.0 36.5 1.0 NC A:HEM501 2.0 36.9 1.0 NB A:HEM501 2.1 34.7 1.0 SG A:CYS358 2.4 41.6 1.0 C1D A:HEM501 3.0 36.4 1.0 C4C A:HEM501 3.0 37.3 1.0 C4D A:HEM501 3.0 35.9 1.0 C4A A:HEM501 3.0 36.0 1.0 C1A A:HEM501 3.1 37.4 1.0 C1B A:HEM501 3.1 35.5 1.0 C1C A:HEM501 3.1 37.2 1.0 C4B A:HEM501 3.2 34.9 1.0 CB A:CYS358 3.3 42.7 1.0 CHD A:HEM501 3.3 37.9 1.0 CHB A:HEM501 3.4 35.9 1.0 CHA A:HEM501 3.4 37.2 1.0 CHC A:HEM501 3.5 35.7 1.0 CA A:CYS358 3.9 42.3 1.0 C2D A:HEM501 4.2 34.2 1.0 C3D A:HEM501 4.2 34.7 1.0 C3C A:HEM501 4.2 37.5 1.0 C3A A:HEM501 4.3 36.6 1.0 C2C A:HEM501 4.3 36.6 1.0 C2A A:HEM501 4.3 37.4 1.0 C2B A:HEM501 4.3 35.5 1.0 C3B A:HEM501 4.4 35.6 1.0 CB A:ALA248 4.4 48.1 1.0 O A:ALA248 4.6 49.1 1.0 C10 A:FIV502 4.7 48.2 1.0 C A:CYS358 4.8 42.2 1.0 N A:GLY360 4.9 43.1 1.0 N A:VAL359 4.9 42.3 1.0

Iron binding site 2 out of 2 in the The X-Ray Crystal Structure of CYP199A4 in Complex with 2-Naphthoic 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 2-Naphthoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:55.7 occ:1.00 FE B:HEM501 0.0 55.7 1.0 NA B:HEM501 2.0 55.7 1.0 NB B:HEM501 2.0 57.8 1.0 ND B:HEM501 2.0 56.6 1.0 NC B:HEM501 2.0 57.2 1.0 SG B:CYS358 2.3 20.0 1.0 C1B B:HEM501 3.0 58.6 1.0 C1A B:HEM501 3.0 56.1 1.0 C4A B:HEM501 3.0 55.6 1.0 C4D B:HEM501 3.0 56.5 1.0 C4B B:HEM501 3.0 58.1 1.0 C1D B:HEM501 3.1 56.7 1.0 C4C B:HEM501 3.1 57.6 1.0 C1C B:HEM501 3.1 57.4 1.0 CB B:CYS358 3.2 20.0 1.0 CHB B:HEM501 3.4 57.4 1.0 CHA B:HEM501 3.4 56.6 1.0 CHD B:HEM501 3.4 57.0 1.0 CHC B:HEM501 3.4 57.7 1.0 CA B:CYS358 4.0 51.6 1.0 O B:ALA248 4.1 64.6 1.0 C3A B:HEM501 4.2 54.7 1.0 C2B B:HEM501 4.2 59.0 1.0 C2A B:HEM501 4.2 54.2 1.0 C3B B:HEM501 4.2 58.7 1.0 C3D B:HEM501 4.3 57.0 1.0 C3C B:HEM501 4.3 58.0 1.0 C2D B:HEM501 4.3 57.2 1.0 C2C B:HEM501 4.3 57.4 1.0 C B:CYS358 4.8 52.0 1.0 CB B:ALA248 4.8 64.5 1.0 C B:ALA248 4.9 64.8 1.0 N B:VAL359 4.9 52.8 1.0 N B:GLY360 4.9 55.6 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