Iron in PDB 9bw8: Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide

The structure of Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide, PDB code: 9bw8 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)	46.73 / 1.86
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.915, 94.152, 105.003, 90, 91.77, 90
R / Rfree (%)	17.9 / 20.7

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

Sodium	(Na)	1 atom
Fluorine	(F)	16 atoms

The binding sites of Iron atom in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide (pdb code 9bw8). 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 Fluorinated Biarylitide, PDB code: 9bw8:
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 Fluorinated 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 Fluorinated Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe403 b:27.4 occ:1.00 FE A:HEM403 0.0 27.4 1.0 ND A:HEM403 1.9 22.3 1.0 NB A:HEM403 2.0 27.1 1.0 NC A:HEM403 2.0 28.1 1.0 NA A:HEM403 2.1 22.4 1.0 SG A:CYS344 2.3 30.9 1.0 O A:HOH580 2.4 35.1 1.0 C4D A:HEM403 3.0 25.3 1.0 C1D A:HEM403 3.0 28.6 1.0 C4C A:HEM403 3.0 27.1 1.0 C4B A:HEM403 3.0 28.9 1.0 C1B A:HEM403 3.0 31.7 1.0 C4A A:HEM403 3.0 26.8 1.0 C1C A:HEM403 3.1 28.1 1.0 C1A A:HEM403 3.1 24.9 1.0 HB2 A:CYS344 3.1 34.6 1.0 CB A:CYS344 3.3 28.8 1.0 CHD A:HEM403 3.4 24.9 1.0 CHB A:HEM403 3.4 26.5 1.0 CHA A:HEM403 3.4 26.7 1.0 CHC A:HEM403 3.4 30.3 1.0 HA A:CYS344 3.6 31.4 1.0 H A:GLY346 3.8 38.9 1.0 HB1 A:ALA235 3.9 45.3 1.0 CA A:CYS344 4.0 26.1 1.0 HB3 A:CYS344 4.1 34.6 1.0 C3D A:HEM403 4.2 23.1 1.0 C2D A:HEM403 4.2 26.2 1.0 C3B A:HEM403 4.2 28.9 1.0 C2B A:HEM403 4.2 29.9 1.0 C3C A:HEM403 4.2 27.9 1.0 C2C A:HEM403 4.3 29.5 1.0 C3A A:HEM403 4.3 25.9 1.0 C2A A:HEM403 4.3 24.6 1.0 H A:LEU345 4.3 35.8 1.0 HHD A:HEM403 4.4 29.9 1.0 HHB A:HEM403 4.4 31.9 1.0 HHA A:HEM403 4.4 32.1 1.0 HHC A:HEM403 4.4 36.5 1.0 HD1 A:PHE337 4.4 34.8 1.0 OG A:SER239 4.6 34.4 1.0 C A:CYS344 4.6 26.0 1.0 N A:LEU345 4.7 29.8 1.0 N A:GLY346 4.7 32.4 1.0 CB A:ALA235 4.8 37.7 1.0 HG A:SER239 4.9 41.4 1.0 HA3 A:GLY346 4.9 40.9 1.0 HB2 A:SER239 4.9 38.7 1.0 HB3 A:SER239 5.0 38.7 1.0

Iron binding site 2 out of 3 in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated 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 Fluorinated Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe403 b:24.4 occ:1.00 FE B:HEM403 0.0 24.4 1.0 NA B:HEM403 2.0 22.8 1.0 NC B:HEM403 2.0 23.2 1.0 NB B:HEM403 2.0 25.2 1.0 ND B:HEM403 2.1 25.4 1.0 O B:HOH597 2.2 31.5 1.0 SG B:CYS344 2.4 28.2 1.0 C4C B:HEM403 2.9 23.6 1.0 C4A B:HEM403 3.0 25.6 1.0 C1B B:HEM403 3.0 24.6 1.0 C1D B:HEM403 3.0 25.7 1.0 C4B B:HEM403 3.0 23.3 1.0 C1A B:HEM403 3.1 26.2 1.0 HB2 B:CYS344 3.1 30.2 1.0 C1C B:HEM403 3.1 27.2 1.0 C4D B:HEM403 3.1 24.9 1.0 CHD B:HEM403 3.3 24.8 1.0 CB B:CYS344 3.3 25.1 1.0 CHB B:HEM403 3.3 24.0 1.0 CHA B:HEM403 3.5 26.9 1.0 CHC B:HEM403 3.5 23.9 1.0 HA B:CYS344 3.7 31.1 1.0 HB1 B:ALA235 3.9 38.1 1.0 H B:GLY346 3.9 31.0 1.0 CA B:CYS344 4.0 25.9 1.0 HB3 B:CYS344 4.1 30.2 1.0 C3C B:HEM403 4.2 25.3 1.0 C3A B:HEM403 4.2 25.7 1.0 C3B B:HEM403 4.2 23.5 1.0 C2B B:HEM403 4.3 25.6 1.0 C2A B:HEM403 4.3 25.7 1.0 C2C B:HEM403 4.3 23.9 1.0 HHD B:HEM403 4.3 29.8 1.0 C2D B:HEM403 4.3 23.9 1.0 HD1 B:PHE337 4.3 32.3 1.0 HHB B:HEM403 4.3 28.9 1.0 C3D B:HEM403 4.3 24.1 1.0 HHA B:HEM403 4.5 32.4 1.0 H B:LEU345 4.5 34.2 1.0 HHC B:HEM403 4.5 28.7 1.0 OG B:SER239 4.5 31.3 1.0 C B:CYS344 4.7 29.2 1.0 N B:GLY346 4.8 25.8 1.0 N B:LEU345 4.8 28.4 1.0 CB B:ALA235 4.8 31.7 1.0 HG B:SER239 4.9 37.7 1.0 HB3 B:ALA235 4.9 38.1 1.0 HB2 B:SER239 4.9 33.7 1.0 HA3 B:GLY346 4.9 35.5 1.0 HB3 B:SER239 4.9 33.7 1.0

Iron binding site 3 out of 3 in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated 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 Fluorinated Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe402 b:31.8 occ:1.00 FE C:HEM402 0.0 31.8 1.0 NC C:HEM402 1.9 31.9 1.0 NA C:HEM402 2.0 34.3 1.0 NB C:HEM402 2.0 34.3 1.0 ND C:HEM402 2.0 31.2 1.0 SG C:CYS344 2.3 33.8 1.0 O E:HOH101 2.4 40.8 1.0 C1C C:HEM402 3.0 37.7 1.0 C4A C:HEM402 3.0 35.2 1.0 C4C C:HEM402 3.0 35.0 1.0 C1B C:HEM402 3.0 35.4 1.0 C4B C:HEM402 3.0 37.0 1.0 C4D C:HEM402 3.0 33.2 1.0 C1A C:HEM402 3.1 34.7 1.0 C1D C:HEM402 3.1 32.6 1.0 HB2 C:CYS344 3.2 42.3 1.0 CB C:CYS344 3.3 35.2 1.0 CHB C:HEM402 3.4 34.7 1.0 CHC C:HEM402 3.4 36.5 1.0 CHA C:HEM402 3.4 33.7 1.0 CHD C:HEM402 3.4 32.2 1.0 HA C:CYS344 3.6 41.6 1.0 H C:GLY346 3.8 49.5 1.0 HB1 C:ALA235 3.8 52.8 1.0 CA C:CYS344 4.0 34.6 1.0 HG C:SER239 4.0 53.7 1.0 HE2 E:YOF3 4.1 62.9 0.9 HB3 C:CYS344 4.1 42.3 1.0 C3C C:HEM402 4.2 35.9 1.0 C2C C:HEM402 4.2 35.1 1.0 C3A C:HEM402 4.2 37.7 1.0 C2B C:HEM402 4.2 39.4 1.0 C3B C:HEM402 4.2 36.4 1.0 C2A C:HEM402 4.3 32.5 1.0 C3D C:HEM402 4.3 31.0 1.0 C2D C:HEM402 4.3 34.3 1.0 OH E:YOF3 4.3 54.9 0.9 HHB C:HEM402 4.3 41.7 1.0 HHC C:HEM402 4.4 43.9 1.0 HHA C:HEM402 4.4 40.5 1.0 H C:LEU345 4.4 50.1 1.0 HHD C:HEM402 4.4 38.7 1.0 HD1 C:PHE337 4.4 42.0 1.0 N C:GLY346 4.6 41.1 1.0 C C:CYS344 4.7 34.1 1.0 N C:LEU345 4.7 41.7 1.0 CB C:ALA235 4.7 44.0 1.0 HA3 C:GLY346 4.8 48.4 1.0 OG C:SER239 4.8 44.7 1.0 HH E:YOF3 4.9 65.9 0.9 HB3 C:ALA235 5.0 52.8 1.0 HB2 C:SER239 5.0 44.2 1.0 CE2 E:YOF3 5.0 52.4 0.9

Y.Zhao, J.Gullick, M.H.Hansen, L.Coe, M.Treisman, R.B.Schittenhelm, A.Mckay, L.A.M.Murray, J.Tailhades, J.J.De Voss, E.H.Krenske, M.J.Cryle. Loss of Fluorine During Crosslinking By the Biarylitide P450BLT Proceeds Due to Restricted Peptide Orientation Chem.Commun.(Camb.) 2024.
ISSN: ESSN 1364-548X
DOI: 10.1039/D4CC04092A