Iron in PDB 8u2m: Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Biarylitide

The structure of Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Biarylitide, PDB code: 8u2m 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)	47.80 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.674, 95.607, 105.763, 90, 92.71, 90
R / Rfree (%)	19.9 / 22.9

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

Fluorine	(F)	12 atoms
Sodium	(Na)	5 atoms

The binding sites of Iron atom in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Biarylitide (pdb code 8u2m). 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 in Complex with Biarylitide, PDB code: 8u2m:
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 in Complex with Biarylitide


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 in Complex with Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe406 b:20.1 occ:1.00 FE A:HEM406 0.0 20.1 1.0 ND A:HEM406 2.0 15.8 1.0 NC A:HEM406 2.0 14.3 1.0 NA A:HEM406 2.0 19.5 1.0 NB A:HEM406 2.1 19.4 1.0 O D:HOH101 2.1 27.9 1.0 SG A:CYS344 2.6 19.9 1.0 C4D A:HEM406 3.0 17.3 1.0 C4C A:HEM406 3.0 23.6 1.0 C1A A:HEM406 3.0 17.6 1.0 C1C A:HEM406 3.0 25.7 1.0 C1D A:HEM406 3.0 15.7 1.0 C4B A:HEM406 3.1 22.1 1.0 C4A A:HEM406 3.1 21.7 1.0 C1B A:HEM406 3.1 21.2 1.0 HB2 A:CYS344 3.2 19.8 1.0 CHA A:HEM406 3.4 19.1 1.0 CHD A:HEM406 3.4 22.2 1.0 CHC A:HEM406 3.4 25.8 1.0 CHB A:HEM406 3.4 22.7 1.0 CB A:CYS344 3.5 16.5 1.0 HA A:CYS344 3.7 22.2 1.0 HB3 A:ALA235 3.9 42.5 1.0 H A:GLY346 3.9 25.1 1.0 CA A:CYS344 4.1 18.5 1.0 OH D:TYR3 4.1 40.5 1.0 C3D A:HEM406 4.3 15.4 1.0 C2D A:HEM406 4.3 16.4 1.0 C3C A:HEM406 4.3 21.8 1.0 C2A A:HEM406 4.3 17.6 1.0 C2C A:HEM406 4.3 24.7 1.0 C3A A:HEM406 4.3 23.8 1.0 C3B A:HEM406 4.3 19.9 1.0 C2B A:HEM406 4.3 23.4 1.0 HB3 A:CYS344 4.3 19.8 1.0 HE2 D:TYR3 4.4 48.6 1.0 HHD A:HEM406 4.4 26.7 1.0 HHA A:HEM406 4.4 22.9 1.0 HHC A:HEM406 4.4 31.0 1.0 HHB A:HEM406 4.4 27.3 1.0 H A:LEU345 4.4 25.0 1.0 HD1 A:PHE337 4.5 23.7 1.0 HB2 A:ALA235 4.5 42.5 1.0 HH D:TYR3 4.6 48.6 1.0 OG A:SER239 4.7 39.4 1.0 CB A:ALA235 4.7 35.4 1.0 N A:GLY346 4.8 20.9 1.0 N A:LEU345 4.8 20.8 1.0 C A:CYS344 4.8 20.9 1.0 HB2 A:SER239 4.9 38.1 1.0 HE2 D:HIS5 4.9 64.5 1.0 HB3 A:SER239 4.9 38.1 1.0 HA3 A:GLY346 4.9 25.3 1.0

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


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 in Complex with Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe404 b:20.4 occ:1.00 FE B:HEM404 0.0 20.4 1.0 NB B:HEM404 2.0 15.4 1.0 NA B:HEM404 2.0 18.2 1.0 ND B:HEM404 2.1 15.7 1.0 NC B:HEM404 2.1 17.4 1.0 SG B:CYS344 2.3 19.2 1.0 O B:HOH572 2.4 23.9 1.0 C4A B:HEM404 3.0 17.7 1.0 C1B B:HEM404 3.0 17.1 1.0 C4B B:HEM404 3.1 15.8 1.0 C1D B:HEM404 3.1 12.9 1.0 C1A B:HEM404 3.1 17.9 1.0 C1C B:HEM404 3.1 13.8 1.0 C4C B:HEM404 3.1 18.1 1.0 C4D B:HEM404 3.1 18.9 1.0 HB2 B:CYS344 3.1 28.0 1.0 CB B:CYS344 3.3 23.3 1.0 CHB B:HEM404 3.3 19.0 1.0 CHD B:HEM404 3.4 19.4 1.0 CHC B:HEM404 3.4 16.0 1.0 CHA B:HEM404 3.5 17.5 1.0 HA B:CYS344 3.7 26.6 1.0 HB2 B:ALA235 3.9 33.9 1.0 H B:GLY346 3.9 23.2 1.0 CA B:CYS344 4.0 22.2 1.0 HB3 B:CYS344 4.1 28.0 1.0 C3A B:HEM404 4.2 21.7 1.0 C2B B:HEM404 4.2 18.7 1.0 C3B B:HEM404 4.3 17.7 1.0 C2A B:HEM404 4.3 21.4 1.0 C2D B:HEM404 4.3 15.9 1.0 C2C B:HEM404 4.3 16.5 1.0 C3C B:HEM404 4.3 20.2 1.0 C3D B:HEM404 4.3 17.1 1.0 HHB B:HEM404 4.3 22.8 1.0 HD1 B:PHE337 4.3 19.6 1.0 O B:HOH723 4.4 37.3 1.0 HHD B:HEM404 4.4 23.3 1.0 HHC B:HEM404 4.4 19.2 1.0 HHA B:HEM404 4.4 21.0 1.0 H B:LEU345 4.5 26.7 1.0 OG B:SER239 4.5 25.9 1.0 C B:CYS344 4.7 20.0 1.0 N B:GLY346 4.8 19.4 1.0 N B:LEU345 4.8 22.3 1.0 CB B:ALA235 4.8 28.3 1.0 HB2 B:SER239 4.9 29.6 1.0 HB3 B:SER239 4.9 29.6 1.0 HB1 B:ALA235 4.9 33.9 1.0 HA3 B:GLY346 4.9 26.7 1.0 HG B:SER239 4.9 31.1 1.0

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


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 in Complex with Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe401 b:28.2 occ:1.00 FE C:HEM401 0.0 28.2 1.0 NC C:HEM401 2.0 25.2 1.0 ND C:HEM401 2.0 23.1 1.0 NB C:HEM401 2.0 27.2 1.0 NA C:HEM401 2.1 27.3 1.0 SG C:CYS344 2.3 29.3 1.0 C4B C:HEM401 3.0 23.9 1.0 C1C C:HEM401 3.0 24.0 1.0 C4D C:HEM401 3.0 26.6 1.0 C1D C:HEM401 3.0 22.8 1.0 C4C C:HEM401 3.1 22.7 1.0 C1B C:HEM401 3.1 26.8 1.0 C1A C:HEM401 3.1 28.8 1.0 C4A C:HEM401 3.1 24.8 1.0 HB2 C:CYS344 3.2 27.2 1.0 CB C:CYS344 3.3 22.7 1.0 CHC C:HEM401 3.4 27.4 1.0 CHD C:HEM401 3.4 25.3 1.0 CHA C:HEM401 3.4 25.9 1.0 CHB C:HEM401 3.5 25.4 1.0 HA C:CYS344 3.6 31.8 1.0 H C:GLY346 3.8 37.9 1.0 HB1 C:ALA235 3.9 38.9 1.0 CA C:CYS344 4.0 26.5 1.0 HB3 C:CYS344 4.2 27.2 1.0 C3B C:HEM401 4.2 27.0 1.0 C2C C:HEM401 4.2 24.9 1.0 C3D C:HEM401 4.3 24.7 1.0 C2D C:HEM401 4.3 20.9 1.0 C3C C:HEM401 4.3 26.5 1.0 C2B C:HEM401 4.3 23.9 1.0 C2A C:HEM401 4.3 26.6 1.0 C3A C:HEM401 4.3 26.4 1.0 HHC C:HEM401 4.4 32.9 1.0 HD1 C:PHE337 4.4 27.7 1.0 HHD C:HEM401 4.4 30.4 1.0 HHA C:HEM401 4.4 31.1 1.0 HHB C:HEM401 4.5 30.5 1.0 H C:LEU345 4.5 35.3 1.0 N C:GLY346 4.7 31.6 1.0 C C:CYS344 4.7 25.6 1.0 OG C:SER239 4.7 28.0 1.0 N C:LEU345 4.7 29.4 1.0 HA3 C:GLY346 4.8 33.2 1.0 CB C:ALA235 4.8 32.4 1.0 HB3 C:ALA235 4.8 38.9 1.0 HB2 C:SER239 4.9 32.3 1.0 HB3 C:SER239 5.0 32.3 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