Iron in PDB 9kgp: The Structure of Natural P450BM3-H Derived From Bacillus Megaterium For Catalyzing the Steroid Dhea

All present enzymatic activity of The Structure of Natural P450BM3-H Derived From Bacillus Megaterium For Catalyzing the Steroid Dhea:
1.14.14.1; 1.6.2.4;

The structure of The Structure of Natural P450BM3-H Derived From Bacillus Megaterium For Catalyzing the Steroid Dhea, PDB code: 9kgp was solved by Q.B.Deng, L.J.Zhang, H.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.82 / 1.52
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.914, 145.713, 63.233, 90, 97.51, 90
R / Rfree (%)	22.1 / 22.7

The binding sites of Iron atom in the The Structure of Natural P450BM3-H Derived From Bacillus Megaterium For Catalyzing the Steroid Dhea (pdb code 9kgp). 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 Structure of Natural P450BM3-H Derived From Bacillus Megaterium For Catalyzing the Steroid Dhea, PDB code: 9kgp:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the The Structure of Natural P450BM3-H Derived From Bacillus Megaterium For Catalyzing the Steroid Dhea


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Structure of Natural P450BM3-H Derived From Bacillus Megaterium For Catalyzing the Steroid Dhea within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:12.3 occ:1.00 FE A:HEM501 0.0 12.3 1.0 ND A:HEM501 1.9 11.4 1.0 NA A:HEM501 2.0 12.9 1.0 NC A:HEM501 2.1 13.8 1.0 NB A:HEM501 2.1 12.8 1.0 SG A:CYS400 2.2 15.4 1.0 C1D A:HEM501 2.9 13.9 1.0 C4D A:HEM501 2.9 12.6 1.0 C1C A:HEM501 3.0 12.9 1.0 C4C A:HEM501 3.0 13.7 1.0 C4B A:HEM501 3.0 13.1 1.0 C1A A:HEM501 3.1 13.4 1.0 C1B A:HEM501 3.1 12.6 1.0 C4A A:HEM501 3.1 12.1 1.0 CB A:CYS400 3.3 13.2 1.0 CHC A:HEM501 3.3 13.9 1.0 CHD A:HEM501 3.4 15.4 1.0 CHA A:HEM501 3.4 14.1 1.0 CHB A:HEM501 3.5 13.8 1.0 CA A:CYS400 4.0 13.7 1.0 C2C A:HEM501 4.2 14.8 1.0 C3C A:HEM501 4.2 14.2 1.0 C3D A:HEM501 4.2 13.2 1.0 C2D A:HEM501 4.2 13.5 1.0 C2A A:HEM501 4.3 14.0 1.0 C2B A:HEM501 4.3 12.5 1.0 C3B A:HEM501 4.3 12.1 1.0 C3A A:HEM501 4.3 12.5 1.0 C A:CYS400 4.9 13.4 1.0 N A:GLY402 4.9 13.6 1.0

Iron binding site 2 out of 2 in the The Structure of Natural P450BM3-H Derived From Bacillus Megaterium For Catalyzing the Steroid Dhea


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Structure of Natural P450BM3-H Derived From Bacillus Megaterium For Catalyzing the Steroid Dhea within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:12.3 occ:1.00 FE B:HEM501 0.0 12.3 1.0 ND B:HEM501 1.9 11.0 1.0 NA B:HEM501 2.0 13.2 1.0 NB B:HEM501 2.1 11.5 1.0 NC B:HEM501 2.1 13.0 1.0 SG B:CYS400 2.2 13.5 1.0 C4D B:HEM501 3.0 12.4 1.0 C1D B:HEM501 3.0 12.7 1.0 C1B B:HEM501 3.0 13.1 1.0 C4A B:HEM501 3.0 12.2 1.0 C1A B:HEM501 3.0 12.1 1.0 C4B B:HEM501 3.0 12.5 1.0 C1C B:HEM501 3.1 13.1 1.0 C4C B:HEM501 3.1 14.2 1.0 CB B:CYS400 3.2 11.5 1.0 CHB B:HEM501 3.4 13.2 1.0 CHC B:HEM501 3.4 12.1 1.0 CHA B:HEM501 3.4 11.8 1.0 CHD B:HEM501 3.5 12.4 1.0 CA B:CYS400 4.0 12.2 1.0 C3A B:HEM501 4.2 13.5 1.0 C2A B:HEM501 4.2 13.1 1.0 C3D B:HEM501 4.3 13.1 1.0 C2B B:HEM501 4.3 13.2 1.0 C2C B:HEM501 4.3 14.5 1.0 C2D B:HEM501 4.3 12.9 1.0 C3C B:HEM501 4.3 15.7 1.0 C3B B:HEM501 4.3 12.4 1.0 C B:CYS400 4.8 13.3 1.0 N B:GLY402 4.9 16.5 1.0 N B:ILE401 4.9 14.0 1.0

Q.Deng, Z.M.Lu, Z.Yuan, Y.Feng, L.Zhang, J.Shi, Z.Xu, M.A.G.Kofas, H.Li. Rationally Designing P450BM3-H to Excavate A Novel Channel For Product Exit and Enhance Overall Performance. Int.J.Biol.Macromol. 42162 2025.
ISSN: ISSN 0141-8130
PubMed: 40107536
DOI: 10.1016/J.IJBIOMAC.2025.142162