Iron in PDB 8ukz: Structure of P450BLT From Micromonospora Sp. Mw-13 with E238A Mutation

The structure of Structure of P450BLT From Micromonospora Sp. Mw-13 with E238A Mutation, PDB code: 8ukz was solved by M.H.Hansen, M.J.Cryle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.24 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.957, 94.48, 105.985, 90, 92.68, 90
R / Rfree (%)	20.5 / 22.3

The structure of Structure of P450BLT From Micromonospora Sp. Mw-13 with E238A Mutation also contains other interesting chemical elements:

Fluorine

(F)

12 atoms

The binding sites of Iron atom in the Structure of P450BLT From Micromonospora Sp. Mw-13 with E238A Mutation (pdb code 8ukz). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Structure of P450BLT From Micromonospora Sp. Mw-13 with E238A Mutation, PDB code: 8ukz:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Structure of P450BLT From Micromonospora Sp. Mw-13 with E238A Mutation


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of P450BLT From Micromonospora Sp. Mw-13 with E238A Mutation within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:27.0 occ:1.00 FE A:HEM401 0.0 27.0 1.0 NB A:HEM401 2.0 27.5 1.0 NA A:HEM401 2.0 29.5 1.0 NC A:HEM401 2.0 27.7 1.0 ND A:HEM401 2.1 28.5 1.0 SG A:CYS344 2.3 28.2 1.0 O A:HOH539 2.8 39.1 1.0 C4B A:HEM401 3.0 30.5 1.0 C1B A:HEM401 3.1 27.1 1.0 C1C A:HEM401 3.1 31.8 1.0 C1A A:HEM401 3.1 28.7 1.0 C4A A:HEM401 3.1 30.6 1.0 C4D A:HEM401 3.1 30.0 1.0 C4C A:HEM401 3.1 29.2 1.0 C1D A:HEM401 3.1 31.2 1.0 HB2 A:CYS344 3.2 34.5 1.0 CB A:CYS344 3.3 28.7 1.0 CHC A:HEM401 3.4 29.3 1.0 CHB A:HEM401 3.4 31.1 1.0 CHA A:HEM401 3.4 29.2 1.0 CHD A:HEM401 3.5 31.4 1.0 HA A:CYS344 3.6 34.6 1.0 H A:GLY346 3.8 38.8 1.0 HB1 A:ALA235 3.9 46.2 1.0 CA A:CYS344 4.0 28.7 1.0 HB3 A:CYS344 4.2 34.5 1.0 C3B A:HEM401 4.2 29.3 1.0 C2B A:HEM401 4.2 28.4 1.0 C2A A:HEM401 4.3 30.9 1.0 C2C A:HEM401 4.3 29.7 1.0 C3A A:HEM401 4.3 27.9 1.0 C3C A:HEM401 4.3 31.0 1.0 C3D A:HEM401 4.3 32.2 1.0 C2D A:HEM401 4.3 28.0 1.0 H A:LEU345 4.4 35.4 1.0 HHC A:HEM401 4.4 35.2 1.0 HHB A:HEM401 4.4 37.5 1.0 HHA A:HEM401 4.4 35.1 1.0 HHD A:HEM401 4.5 37.8 1.0 HD1 A:PHE337 4.5 35.4 1.0 N A:GLY346 4.7 32.2 1.0 N A:LEU345 4.7 29.4 1.0 C A:CYS344 4.7 29.7 1.0 CB A:ALA235 4.8 38.5 1.0 HB3 A:ALA235 4.8 46.2 1.0 OG A:SER239 4.8 37.4 1.0 HA3 A:GLY346 4.9 35.9 1.0 HB2 A:SER239 4.9 38.7 1.0

Iron binding site 2 out of 3 in the Structure of P450BLT From Micromonospora Sp. Mw-13 with E238A Mutation


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of P450BLT From Micromonospora Sp. Mw-13 with E238A Mutation within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:30.2 occ:1.00 FE B:HEM401 0.0 30.2 1.0 NC B:HEM401 2.0 29.4 1.0 ND B:HEM401 2.0 26.5 1.0 NA B:HEM401 2.1 24.9 1.0 NB B:HEM401 2.1 26.8 1.0 SG B:CYS344 2.3 30.2 1.0 C1C B:HEM401 3.0 31.5 1.0 C4B B:HEM401 3.0 30.4 1.0 C4D B:HEM401 3.1 28.8 1.0 C1D B:HEM401 3.1 28.3 1.0 C4C B:HEM401 3.1 28.9 1.0 C1A B:HEM401 3.1 28.8 1.0 C1B B:HEM401 3.1 29.4 1.0 C4A B:HEM401 3.1 28.8 1.0 HB2 B:CYS344 3.2 31.1 1.0 CB B:CYS344 3.3 25.8 1.0 CHC B:HEM401 3.4 29.7 1.0 CHD B:HEM401 3.4 28.4 1.0 CHA B:HEM401 3.4 29.8 1.0 CHB B:HEM401 3.5 31.9 1.0 HA B:CYS344 3.6 37.4 1.0 HB1 B:ALA235 3.9 43.7 1.0 H B:GLY346 3.9 36.6 1.0 CA B:CYS344 4.0 31.1 1.0 HB3 B:CYS344 4.1 31.1 1.0 C2C B:HEM401 4.3 29.2 1.0 C3B B:HEM401 4.3 27.6 1.0 C3C B:HEM401 4.3 31.1 1.0 C2D B:HEM401 4.3 29.6 1.0 C3D B:HEM401 4.3 27.0 1.0 C2B B:HEM401 4.3 31.3 1.0 C2A B:HEM401 4.3 26.7 1.0 C3A B:HEM401 4.3 27.9 1.0 HD1 B:PHE337 4.4 37.1 1.0 HHA B:HEM401 4.4 35.8 1.0 HHC B:HEM401 4.4 35.7 1.0 HHD B:HEM401 4.4 34.2 1.0 HHB B:HEM401 4.4 38.4 1.0 H B:LEU345 4.4 38.7 1.0 C B:CYS344 4.7 28.5 1.0 N B:GLY346 4.7 30.4 1.0 CB B:ALA235 4.7 36.3 1.0 HB3 B:ALA235 4.7 43.7 1.0 N B:LEU345 4.7 32.2 1.0 OG B:SER239 4.9 38.2 1.0 HA3 B:GLY346 4.9 36.7 1.0 HB2 B:SER239 4.9 37.7 1.0

Iron binding site 3 out of 3 in the Structure of P450BLT From Micromonospora Sp. Mw-13 with E238A Mutation


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of P450BLT From Micromonospora Sp. Mw-13 with E238A Mutation within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe401 b:33.9 occ:1.00 FE C:HEM401 0.0 33.9 1.0 NC C:HEM401 2.0 35.0 1.0 ND C:HEM401 2.0 35.2 1.0 NB C:HEM401 2.1 37.2 1.0 NA C:HEM401 2.1 39.0 1.0 SG C:CYS344 2.3 36.6 1.0 C4C C:HEM401 3.0 36.3 1.0 C1D C:HEM401 3.0 34.9 1.0 C1C C:HEM401 3.0 34.9 1.0 C4D C:HEM401 3.0 35.7 1.0 C4B C:HEM401 3.1 37.1 1.0 C1B C:HEM401 3.1 36.9 1.0 C1A C:HEM401 3.1 39.0 1.0 C4A C:HEM401 3.1 37.8 1.0 HB2 C:CYS344 3.3 46.9 1.0 CB C:CYS344 3.4 39.0 1.0 CHD C:HEM401 3.4 36.5 1.0 CHC C:HEM401 3.4 36.8 1.0 CHA C:HEM401 3.4 37.9 1.0 CHB C:HEM401 3.4 39.9 1.0 HA C:CYS344 3.6 48.6 1.0 H C:GLY346 3.8 49.9 1.0 HB1 C:ALA235 4.0 61.7 1.0 CA C:CYS344 4.0 40.4 1.0 HB3 C:CYS344 4.2 46.9 1.0 C2D C:HEM401 4.3 32.4 1.0 C3D C:HEM401 4.3 36.5 1.0 C3C C:HEM401 4.3 35.2 1.0 C2C C:HEM401 4.3 32.6 1.0 C3B C:HEM401 4.3 39.9 1.0 C2B C:HEM401 4.3 38.0 1.0 C2A C:HEM401 4.3 40.5 1.0 C3A C:HEM401 4.3 39.3 1.0 HD1 C:PHE337 4.3 43.0 1.0 H C:LEU345 4.4 52.5 1.0 HHD C:HEM401 4.4 43.9 1.0 HHC C:HEM401 4.4 44.2 1.0 HHA C:HEM401 4.4 45.6 1.0 HHB C:HEM401 4.4 48.0 1.0 N C:GLY346 4.6 41.5 1.0 N C:LEU345 4.7 43.7 1.0 C C:CYS344 4.7 41.2 1.0 HB3 C:ALA235 4.8 61.7 1.0 HA3 C:GLY346 4.8 49.1 1.0 CB C:ALA235 4.8 51.4 1.0

M.H.Hansen, A.Keto, M.Treisman, V.M.Sasi, L.Coe, Y.Zhao, L.Padva, C.Hess, V.Leichthammer, D.L.Machell, R.B.Schittenhelm, C.J.Jackson, J.Tailhades, M.Crusemann, J.J.De Voss, E.H.Krenske, M.J.Cryle. Structural Insights Into A Side Chain Cross-Linking Biarylitide P450 From Ripp Biosynthesis Acs Catalysis 812 2024.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.3C05417