Iron in PDB 7w97: Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N- Hexadecanoyl-L-Homoserine

All present enzymatic activity of Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N- Hexadecanoyl-L-Homoserine:
1.14.14.1; 1.6.2.4;

The structure of Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N- Hexadecanoyl-L-Homoserine, PDB code: 7w97 was solved by M.Karasawa, J.K.Stanfield, C.Kasai, H.Sugimoto, O.Shoji, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.59 / 1.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.677, 145.51, 62.934, 90, 97.27, 90
R / Rfree (%)	15.8 / 17.7

The binding sites of Iron atom in the Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N- Hexadecanoyl-L-Homoserine (pdb code 7w97). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N- Hexadecanoyl-L-Homoserine, PDB code: 7w97:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N- Hexadecanoyl-L-Homoserine


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 the CYP102A1 (P450BM3) Heme Domain with N- Hexadecanoyl-L-Homoserine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:11.7 occ:0.50 FE A:HEM501 0.0 11.7 0.5 FE A:HEM501 0.2 12.4 0.5 NB A:HEM501 1.9 13.0 0.5 NC A:HEM501 2.0 12.1 0.5 NC A:HEM501 2.0 10.3 0.5 NA A:HEM501 2.0 10.4 0.5 NB A:HEM501 2.0 10.2 0.5 ND A:HEM501 2.0 10.7 0.5 NA A:HEM501 2.0 12.4 0.5 ND A:HEM501 2.1 12.3 0.5 SG A:CYS400 2.4 13.2 0.5 SG A:CYS400 2.5 12.6 0.5 C1B A:HEM501 2.9 13.2 0.5 C4B A:HEM501 3.0 13.3 0.5 C4C A:HEM501 3.0 12.2 0.5 C4A A:HEM501 3.0 12.8 0.5 C1C A:HEM501 3.0 12.5 0.5 C4C A:HEM501 3.0 10.1 0.5 C1D A:HEM501 3.0 11.1 0.5 C1C A:HEM501 3.0 10.0 0.5 C1B A:HEM501 3.0 10.5 0.5 C4A A:HEM501 3.1 10.3 0.5 C4B A:HEM501 3.1 10.5 0.5 C1D A:HEM501 3.1 11.8 0.5 C1A A:HEM501 3.1 10.7 0.5 C4D A:HEM501 3.1 10.5 0.5 C1A A:HEM501 3.1 12.1 0.5 C4D A:HEM501 3.2 12.3 0.5 CHB A:HEM501 3.4 13.2 0.5 CHC A:HEM501 3.4 13.4 0.5 CB A:CYS400 3.4 12.5 0.5 O A:HOH655 3.4 16.3 1.0 CB A:CYS400 3.4 12.3 0.5 CHD A:HEM501 3.4 12.1 0.5 CHC A:HEM501 3.4 10.6 0.5 CHB A:HEM501 3.4 10.4 0.5 CHD A:HEM501 3.4 10.8 0.5 CHA A:HEM501 3.5 10.3 0.5 CHA A:HEM501 3.5 12.4 0.5 CA A:CYS400 4.0 12.4 0.5 CA A:CYS400 4.0 12.3 0.5 C2B A:HEM501 4.2 14.0 0.5 C3B A:HEM501 4.2 15.1 0.5 C2C A:HEM501 4.2 12.2 0.5 C3C A:HEM501 4.2 12.1 0.5 C2C A:HEM501 4.3 10.0 0.5 C3C A:HEM501 4.3 9.5 0.5 C3B A:HEM501 4.3 10.4 0.5 C3A A:HEM501 4.3 11.8 0.5 C2D A:HEM501 4.3 10.7 0.5 C2B A:HEM501 4.3 10.1 0.5 C3D A:HEM501 4.3 10.9 0.5 C3A A:HEM501 4.3 10.7 0.5 C2A A:HEM501 4.3 12.2 0.5 C2A A:HEM501 4.3 10.4 0.5 CE2 A:PHE87 4.3 13.9 1.0 C2D A:HEM501 4.4 12.3 0.5 C3D A:HEM501 4.4 11.9 0.5 O A:ALA264 4.7 13.7 1.0 C A:CYS400 4.8 12.5 0.5 C A:CYS400 4.8 12.4 0.5 N A:GLY402 4.9 13.2 1.0 N A:ILE401 4.9 12.3 1.0 CB A:ALA264 4.9 13.1 1.0

Iron binding site 2 out of 4 in the Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N- Hexadecanoyl-L-Homoserine


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 the CYP102A1 (P450BM3) Heme Domain with N- Hexadecanoyl-L-Homoserine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:12.4 occ:0.50 FE A:HEM501 0.0 12.4 0.5 FE A:HEM501 0.2 11.7 0.5 NA A:HEM501 2.0 10.4 0.5 ND A:HEM501 2.0 12.3 0.5 NB A:HEM501 2.0 13.0 0.5 NC A:HEM501 2.0 12.1 0.5 NA A:HEM501 2.0 12.4 0.5 ND A:HEM501 2.0 10.7 0.5 NB A:HEM501 2.1 10.2 0.5 NC A:HEM501 2.1 10.3 0.5 SG A:CYS400 2.2 13.2 0.5 SG A:CYS400 2.3 12.6 0.5 C4A A:HEM501 3.0 10.3 0.5 C4C A:HEM501 3.0 12.2 0.5 C1A A:HEM501 3.0 10.7 0.5 C1B A:HEM501 3.0 13.2 0.5 C1D A:HEM501 3.0 11.8 0.5 C4A A:HEM501 3.0 12.8 0.5 C4D A:HEM501 3.1 10.5 0.5 C4B A:HEM501 3.1 13.3 0.5 C1B A:HEM501 3.1 10.5 0.5 C1D A:HEM501 3.1 11.1 0.5 C1C A:HEM501 3.1 12.5 0.5 C1A A:HEM501 3.1 12.1 0.5 C4D A:HEM501 3.1 12.3 0.5 C4C A:HEM501 3.1 10.1 0.5 C1C A:HEM501 3.1 10.0 0.5 C4B A:HEM501 3.1 10.5 0.5 CB A:CYS400 3.1 12.5 0.5 CB A:CYS400 3.2 12.3 0.5 CHD A:HEM501 3.4 12.1 0.5 CHA A:HEM501 3.4 10.3 0.5 CHB A:HEM501 3.4 10.4 0.5 CHB A:HEM501 3.4 13.2 0.5 CHC A:HEM501 3.4 13.4 0.5 CHA A:HEM501 3.5 12.4 0.5 CHD A:HEM501 3.5 10.8 0.5 CHC A:HEM501 3.5 10.6 0.5 O A:HOH655 3.6 16.3 1.0 CA A:CYS400 3.8 12.4 0.5 CA A:CYS400 3.8 12.3 0.5 C2A A:HEM501 4.3 10.4 0.5 C2B A:HEM501 4.3 14.0 0.5 C3A A:HEM501 4.3 10.7 0.5 C3C A:HEM501 4.3 12.1 0.5 C3B A:HEM501 4.3 15.1 0.5 C2C A:HEM501 4.3 12.2 0.5 C3D A:HEM501 4.3 10.9 0.5 C2A A:HEM501 4.3 12.2 0.5 C2D A:HEM501 4.3 12.3 0.5 C2D A:HEM501 4.3 10.7 0.5 C3A A:HEM501 4.3 11.8 0.5 C3D A:HEM501 4.3 11.9 0.5 C3C A:HEM501 4.3 9.5 0.5 C2C A:HEM501 4.3 10.0 0.5 C2B A:HEM501 4.3 10.1 0.5 C3B A:HEM501 4.3 10.4 0.5 CE2 A:PHE87 4.5 13.9 1.0 C A:CYS400 4.6 12.5 0.5 C A:CYS400 4.6 12.4 0.5 N A:ILE401 4.8 12.3 1.0 N A:GLY402 4.8 13.2 1.0 O A:ALA264 4.9 13.7 1.0 CD1 A:PHE393 5.0 12.7 1.0 N A:CYS400 5.0 12.4 0.5 N A:CYS400 5.0 12.4 0.5

Iron binding site 3 out of 4 in the Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N- Hexadecanoyl-L-Homoserine


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 the CYP102A1 (P450BM3) Heme Domain with N- Hexadecanoyl-L-Homoserine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:10.6 occ:0.60 FE B:HEM501 0.0 10.6 0.6 FE B:HEM501 0.3 11.7 0.4 NB B:HEM501 1.9 12.6 0.4 NA B:HEM501 2.0 11.9 0.4 NC B:HEM501 2.0 12.2 0.4 ND B:HEM501 2.0 9.0 0.6 NC B:HEM501 2.0 9.2 0.6 NB B:HEM501 2.0 9.4 0.6 NA B:HEM501 2.0 9.6 0.6 ND B:HEM501 2.1 12.2 0.4 SG B:CYS400 2.4 11.7 0.5 SG B:CYS400 2.6 11.7 0.5 C1B B:HEM501 2.9 13.3 0.4 C4A B:HEM501 3.0 12.5 0.4 C4C B:HEM501 3.0 12.5 0.4 C4B B:HEM501 3.0 13.0 0.4 C4C B:HEM501 3.0 9.8 0.6 C1D B:HEM501 3.0 9.6 0.6 C1C B:HEM501 3.0 12.6 0.4 C1C B:HEM501 3.0 9.5 0.6 C1B B:HEM501 3.1 10.1 0.6 C4B B:HEM501 3.1 10.0 0.6 C1A B:HEM501 3.1 12.2 0.4 C4D B:HEM501 3.1 9.8 0.6 C1D B:HEM501 3.1 12.4 0.4 C4A B:HEM501 3.1 10.0 0.6 C1A B:HEM501 3.1 9.7 0.6 C4D B:HEM501 3.2 12.1 0.4 CHB B:HEM501 3.3 13.3 0.4 O B:HOH689 3.4 18.1 1.0 CB B:CYS400 3.4 11.5 0.5 CHC B:HEM501 3.4 9.5 0.6 CHD B:HEM501 3.4 12.6 0.4 CHD B:HEM501 3.4 9.9 0.6 CHC B:HEM501 3.4 12.9 0.4 CHA B:HEM501 3.4 9.3 0.6 CHB B:HEM501 3.5 10.1 0.6 CB B:CYS400 3.5 11.5 0.5 CHA B:HEM501 3.5 12.3 0.4 CA B:CYS400 4.0 11.2 0.5 CA B:CYS400 4.0 11.2 0.5 C2B B:HEM501 4.2 13.8 0.4 C3B B:HEM501 4.2 13.9 0.4 C3A B:HEM501 4.2 12.2 0.4 C3C B:HEM501 4.2 12.2 0.4 C2C B:HEM501 4.2 12.5 0.4 C2A B:HEM501 4.2 11.8 0.4 C2D B:HEM501 4.3 9.5 0.6 C3C B:HEM501 4.3 9.8 0.6 C2C B:HEM501 4.3 9.6 0.6 C3B B:HEM501 4.3 10.1 0.6 C3D B:HEM501 4.3 9.5 0.6 C2B B:HEM501 4.3 9.7 0.6 C2D B:HEM501 4.4 12.1 0.4 C2A B:HEM501 4.4 9.7 0.6 C3A B:HEM501 4.4 9.7 0.6 CE2 B:PHE87 4.4 13.4 1.0 C3D B:HEM501 4.4 12.1 0.4 O B:ALA264 4.6 13.0 1.0 C B:CYS400 4.8 11.3 0.5 C B:CYS400 4.9 11.3 0.5 N B:ILE401 4.9 11.4 1.0 N B:GLY402 4.9 11.8 1.0 CB B:ALA264 5.0 13.6 1.0

Iron binding site 4 out of 4 in the Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N- Hexadecanoyl-L-Homoserine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N- Hexadecanoyl-L-Homoserine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:11.7 occ:0.40 FE B:HEM501 0.0 11.7 0.4 FE B:HEM501 0.3 10.6 0.6 NA B:HEM501 2.0 11.9 0.4 NC B:HEM501 2.0 12.2 0.4 NA B:HEM501 2.0 9.6 0.6 ND B:HEM501 2.0 12.2 0.4 NB B:HEM501 2.0 12.6 0.4 ND B:HEM501 2.0 9.0 0.6 NB B:HEM501 2.0 9.4 0.6 SG B:CYS400 2.1 11.7 0.5 NC B:HEM501 2.1 9.2 0.6 SG B:CYS400 2.3 11.7 0.5 C4C B:HEM501 3.0 12.5 0.4 C1D B:HEM501 3.0 12.4 0.4 C1B B:HEM501 3.0 13.3 0.4 C4A B:HEM501 3.0 12.5 0.4 C1A B:HEM501 3.0 12.2 0.4 C4A B:HEM501 3.0 10.0 0.6 C1A B:HEM501 3.0 9.7 0.6 C1B B:HEM501 3.0 10.1 0.6 C4D B:HEM501 3.1 9.8 0.6 C1C B:HEM501 3.1 12.6 0.4 C4B B:HEM501 3.1 13.0 0.4 C4D B:HEM501 3.1 12.1 0.4 CB B:CYS400 3.1 11.5 0.5 C4B B:HEM501 3.1 10.0 0.6 C1D B:HEM501 3.1 9.6 0.6 C4C B:HEM501 3.1 9.8 0.6 C1C B:HEM501 3.1 9.5 0.6 CB B:CYS400 3.2 11.5 0.5 CHD B:HEM501 3.4 12.6 0.4 CHB B:HEM501 3.4 13.3 0.4 CHA B:HEM501 3.4 9.3 0.6 CHB B:HEM501 3.4 10.1 0.6 CHA B:HEM501 3.4 12.3 0.4 CHC B:HEM501 3.5 12.9 0.4 CHC B:HEM501 3.5 9.5 0.6 CHD B:HEM501 3.5 9.9 0.6 O B:HOH689 3.6 18.1 1.0 CA B:CYS400 3.7 11.2 0.5 CA B:CYS400 3.8 11.2 0.5 C3C B:HEM501 4.2 12.2 0.4 C2A B:HEM501 4.3 11.8 0.4 C2C B:HEM501 4.3 12.5 0.4 C3A B:HEM501 4.3 12.2 0.4 C2B B:HEM501 4.3 13.8 0.4 C2B B:HEM501 4.3 9.7 0.6 C2A B:HEM501 4.3 9.7 0.6 C2D B:HEM501 4.3 12.1 0.4 C3B B:HEM501 4.3 10.1 0.6 C3A B:HEM501 4.3 9.7 0.6 C3D B:HEM501 4.3 9.5 0.6 C3B B:HEM501 4.3 13.9 0.4 C3D B:HEM501 4.3 12.1 0.4 C2D B:HEM501 4.3 9.5 0.6 C2C B:HEM501 4.3 9.6 0.6 C3C B:HEM501 4.3 9.8 0.6 CE2 B:PHE87 4.6 13.4 1.0 C B:CYS400 4.6 11.3 0.5 C B:CYS400 4.6 11.3 0.5 N B:ILE401 4.7 11.4 1.0 N B:GLY402 4.8 11.8 1.0 O B:ALA264 4.9 13.0 1.0 N B:CYS400 4.9 11.0 0.5 N B:CYS400 4.9 11.0 0.5 CD1 B:PHE393 4.9 10.9 1.0

M.Karasawa, J.K.Stanfield, C.Kasai, H.Sugimoto, O.Shoji. Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N-Hexadecanoyl-L-Homoserine To Be Published.