Iron in PDB 8u3n: Structure of P450BLT From Micromonospora Sp. Mw-13

The structure of Structure of P450BLT From Micromonospora Sp. Mw-13, PDB code: 8u3n was solved by M.H.Hansen, M.J.Cryle, Y.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.87 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.078, 95.748, 105.217, 90, 92.63, 90
R / Rfree (%)	19.4 / 23.6

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

Potassium

(K)

3 atoms

The binding sites of Iron atom in the Structure of P450BLT From Micromonospora Sp. Mw-13 (pdb code 8u3n). 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, PDB code: 8u3n:
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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:29.6 occ:1.00 FE A:HEM401 0.0 29.6 1.0 NA A:HEM401 2.0 33.6 1.0 NB A:HEM401 2.0 35.1 1.0 ND A:HEM401 2.1 31.9 1.0 NC A:HEM401 2.1 32.5 1.0 O A:HOH524 2.2 38.8 1.0 SG A:CYS344 2.4 28.2 1.0 C1B A:HEM401 3.0 32.8 1.0 C4A A:HEM401 3.0 33.4 1.0 C4B A:HEM401 3.1 33.0 1.0 C1A A:HEM401 3.1 33.3 1.0 C4C A:HEM401 3.1 34.9 1.0 C4D A:HEM401 3.1 32.2 1.0 C1D A:HEM401 3.1 36.8 1.0 HB2 A:CYS344 3.1 32.9 1.0 C1C A:HEM401 3.1 34.4 1.0 CB A:CYS344 3.3 27.4 1.0 CHB A:HEM401 3.4 33.2 1.0 CHA A:HEM401 3.4 31.9 1.0 CHD A:HEM401 3.4 34.3 1.0 CHC A:HEM401 3.5 30.5 1.0 HA A:CYS344 3.5 32.9 1.0 HO1 A:BGC402 3.7 68.3 1.0 H A:GLY346 3.8 41.0 1.0 CA A:CYS344 3.9 27.4 1.0 HB1 A:ALA235 4.0 41.8 1.0 HB3 A:CYS344 4.1 32.9 1.0 C2B A:HEM401 4.2 32.0 1.0 H A:LEU345 4.2 42.6 1.0 C3B A:HEM401 4.2 34.5 1.0 C3A A:HEM401 4.3 33.0 1.0 C2A A:HEM401 4.3 34.6 1.0 C3D A:HEM401 4.3 38.3 1.0 C2D A:HEM401 4.3 34.9 1.0 C3C A:HEM401 4.3 31.7 1.0 C2C A:HEM401 4.3 32.5 1.0 HD1 A:PHE337 4.4 33.6 1.0 HHB A:HEM401 4.4 40.0 1.0 HHA A:HEM401 4.4 38.3 1.0 O1 A:BGC402 4.4 56.8 1.0 HHD A:HEM401 4.4 41.3 1.0 OG A:SER239 4.4 34.6 1.0 HHC A:HEM401 4.5 36.7 1.0 N A:LEU345 4.6 35.5 1.0 N A:GLY346 4.6 34.1 1.0 C A:CYS344 4.6 34.4 1.0 HA3 A:GLY346 4.7 38.7 1.0 HG A:SER239 4.8 41.6 1.0 CB A:ALA235 4.8 34.7 1.0 HB3 A:ALA235 4.8 41.8 1.0 HB2 A:SER239 4.8 43.3 1.0 HB3 A:SER239 4.9 43.3 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:27.7 occ:1.00 FE B:HEM401 0.0 27.7 1.0 ND B:HEM401 2.0 25.4 1.0 NA B:HEM401 2.1 26.5 1.0 NC B:HEM401 2.1 31.8 1.0 NB B:HEM401 2.1 29.1 1.0 SG B:CYS344 2.3 27.1 1.0 C1D B:HEM401 3.0 25.6 1.0 C4C B:HEM401 3.0 25.3 1.0 C4D B:HEM401 3.0 27.1 1.0 C1A B:HEM401 3.1 30.5 1.0 C1B B:HEM401 3.1 30.9 1.0 C4A B:HEM401 3.1 28.5 1.0 HB2 B:CYS344 3.1 29.3 1.0 C4B B:HEM401 3.1 29.1 1.0 C1C B:HEM401 3.2 27.6 1.0 CB B:CYS344 3.3 24.4 1.0 CHD B:HEM401 3.4 24.2 1.0 CHA B:HEM401 3.4 24.1 1.0 HA B:CYS344 3.4 35.6 1.0 CHB B:HEM401 3.5 27.3 1.0 CHC B:HEM401 3.5 24.9 1.0 H B:GLY346 3.8 35.5 1.0 CA B:CYS344 3.9 29.6 1.0 HB3 B:CYS344 4.1 29.3 1.0 HB1 B:ALA235 4.1 34.1 1.0 C2D B:HEM401 4.2 27.8 1.0 C3D B:HEM401 4.2 28.7 1.0 C3C B:HEM401 4.3 26.6 1.0 C2A B:HEM401 4.3 28.9 1.0 C2B B:HEM401 4.3 30.7 1.0 C3B B:HEM401 4.3 26.4 1.0 C3A B:HEM401 4.3 29.8 1.0 HHD B:HEM401 4.3 29.1 1.0 C2C B:HEM401 4.3 25.6 1.0 H B:LEU345 4.4 32.9 1.0 HHA B:HEM401 4.4 29.1 1.0 HHB B:HEM401 4.4 32.9 1.0 HD1 B:PHE337 4.4 28.7 1.0 HHC B:HEM401 4.5 30.0 1.0 N B:GLY346 4.6 29.5 1.0 C B:CYS344 4.6 26.9 1.0 N B:LEU345 4.7 27.3 1.0 HA3 B:GLY346 4.7 38.8 1.0 OG B:SER239 4.8 29.0 1.0 HB2 B:SER239 4.8 29.1 1.0 HB3 B:ALA235 4.9 34.1 1.0 CB B:ALA235 4.9 28.4 1.0 HB3 B:SER239 5.0 29.1 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe401 b:27.3 occ:1.00 FE C:HEM401 0.0 27.3 1.0 NC C:HEM401 2.0 26.9 1.0 ND C:HEM401 2.0 33.4 1.0 NA C:HEM401 2.1 37.0 1.0 NB C:HEM401 2.1 33.1 1.0 SG C:CYS344 2.3 32.8 1.0 C4C C:HEM401 2.9 33.9 1.0 C1D C:HEM401 3.0 33.7 1.0 C1C C:HEM401 3.0 33.6 1.0 C4D C:HEM401 3.1 36.6 1.0 C4A C:HEM401 3.1 36.2 1.0 C4B C:HEM401 3.1 34.5 1.0 C1A C:HEM401 3.1 43.2 1.0 C1B C:HEM401 3.1 30.6 1.0 HB2 C:CYS344 3.2 49.7 1.0 CHD C:HEM401 3.3 31.8 1.0 CB C:CYS344 3.4 41.3 1.0 CHC C:HEM401 3.4 29.7 1.0 CHA C:HEM401 3.5 36.6 1.0 CHB C:HEM401 3.5 32.2 1.0 HA C:CYS344 3.6 46.9 1.0 H C:GLY346 3.8 43.9 1.0 HB1 C:ALA235 3.9 52.4 1.0 CA C:CYS344 4.0 39.0 1.0 C3C C:HEM401 4.2 30.0 1.0 HB3 C:CYS344 4.2 49.7 1.0 C2C C:HEM401 4.2 32.1 1.0 C2D C:HEM401 4.2 36.7 1.0 O3 C:BGC402 4.3 57.2 1.0 C3D C:HEM401 4.3 39.8 1.0 HHD C:HEM401 4.3 38.2 1.0 C3A C:HEM401 4.3 36.3 1.0 C2A C:HEM401 4.3 32.3 1.0 C3B C:HEM401 4.3 34.9 1.0 C2B C:HEM401 4.3 36.2 1.0 HD1 C:PHE337 4.4 36.1 1.0 HHC C:HEM401 4.4 35.7 1.0 H C:LEU345 4.4 43.6 1.0 HO3 C:BGC402 4.4 68.8 1.0 HHA C:HEM401 4.4 44.0 1.0 HHB C:HEM401 4.4 38.8 1.0 OG C:SER239 4.6 35.0 1.0 N C:GLY346 4.6 37.0 1.0 C C:CYS344 4.7 35.5 1.0 N C:LEU345 4.7 36.4 1.0 H3 C:BGC402 4.7 106.3 1.0 HA3 C:GLY346 4.7 44.2 1.0 HB2 C:SER239 4.8 39.2 1.0 CB C:ALA235 4.8 43.6 1.0 HB3 C:SER239 4.8 39.2 1.0 HB3 C:ALA235 4.9 52.4 1.0 CB C:SER239 5.0 32.6 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