Fluorine in PDB 7m8q: Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit with Fluorosubstituted Tryptophans

The structure of Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit with Fluorosubstituted Tryptophans, PDB code: 7m8q was solved by J.C.Johns, R.Banerjee, K.Shi, M.M.Semonis, H.Aihara, W.C.K.Pomerantz, J.D.Lipscomb, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	86.33 / 2.08
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	102.493, 105.623, 299.704, 90, 90, 90
R / Rfree (%)	18.2 / 21.2

The structure of Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit with Fluorosubstituted Tryptophans also contains other interesting chemical elements:

Iron	(Fe)	4 atoms
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit with Fluorosubstituted Tryptophans (pdb code 7m8q). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit with Fluorosubstituted Tryptophans, PDB code: 7m8q:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit with Fluorosubstituted Tryptophans


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit with Fluorosubstituted Tryptophans within 5.0Å range: probe atom residue distance (Å) B Occ D:F76 b:42.0 occ:1.00 F D:FTR76 0.0 42.0 1.0 CZ3 D:FTR76 1.4 40.1 1.0 CE3 D:FTR76 2.4 35.0 1.0 CH2 D:FTR76 2.4 42.3 1.0 CB D:ASP71 3.5 34.6 1.0 CD2 D:FTR76 3.6 34.7 1.0 CZ2 D:FTR76 3.7 41.2 1.0 CA D:ASP71 3.8 31.4 1.0 N D:ASP71 3.8 30.9 1.0 O D:HOH287 3.9 46.5 1.0 CE2 D:FTR76 4.1 37.9 1.0 CG D:ASP71 4.1 36.2 1.0 C D:GLU70 4.1 29.9 1.0 CG1 D:VAL69 4.2 34.3 1.0 O D:GLU70 4.3 23.8 1.0 OD2 D:ASP71 4.5 40.0 1.0 O B:HOH571 4.5 36.6 1.0 O D:HOH242 4.7 43.0 1.0 OD1 D:ASP71 4.7 34.5 1.0 CG D:FTR76 4.8 33.4 1.0 CA D:GLU70 4.9 30.3 1.0 OE1 B:GLN5 4.9 43.5 1.0

Fluorine binding site 2 out of 4 in the Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit with Fluorosubstituted Tryptophans


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit with Fluorosubstituted Tryptophans within 5.0Å range: probe atom residue distance (Å) B Occ D:F77 b:30.6 occ:1.00 F D:FTR77 0.0 30.6 1.0 CZ3 D:FTR77 1.4 30.2 1.0 CE3 D:FTR77 2.4 29.7 1.0 CH2 D:FTR77 2.4 28.9 1.0 O D:ASN6 3.0 28.7 1.0 N D:TYR8 3.0 27.6 1.0 CG1 D:VAL68 3.4 30.9 1.0 C D:ALA7 3.5 28.2 1.0 CG D:GLU70 3.5 31.7 1.0 CA D:ALA7 3.5 28.8 1.0 OE2 D:GLU70 3.5 30.4 1.0 CD2 D:FTR77 3.6 28.1 1.0 CZ2 D:FTR77 3.7 28.3 1.0 CA D:TYR8 3.8 27.0 1.0 CB D:VAL68 3.9 30.1 1.0 CD D:GLU70 3.9 31.0 1.0 C D:ASN6 4.0 29.1 1.0 CB D:TYR8 4.0 27.9 1.0 CE2 D:FTR77 4.1 27.1 1.0 CB D:LYS79 4.2 27.9 1.0 O D:VAL68 4.2 28.8 1.0 N D:ALA7 4.2 28.0 1.0 O D:ALA7 4.4 28.4 1.0 C D:VAL68 4.5 29.8 1.0 CB D:GLU70 4.6 30.6 1.0 O D:FTR77 4.6 29.3 1.0 N D:LYS79 4.7 29.7 1.0 CB D:ALA7 4.7 28.6 1.0 CG D:FTR77 4.8 26.9 1.0 CA D:VAL68 4.9 30.3 1.0 CG2 D:VAL68 5.0 31.4 1.0

Fluorine binding site 3 out of 4 in the Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit with Fluorosubstituted Tryptophans


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit with Fluorosubstituted Tryptophans within 5.0Å range: probe atom residue distance (Å) B Occ H:F76 b:40.7 occ:1.00 F H:FTR76 0.0 40.7 1.0 CZ3 H:FTR76 1.4 39.4 1.0 CH2 H:FTR76 2.4 39.9 1.0 CE3 H:FTR76 2.4 36.3 1.0 CB H:ASP71 3.3 30.7 1.0 CD2 H:FTR76 3.6 36.4 1.0 CZ2 H:FTR76 3.6 39.6 1.0 CA H:ASP71 3.6 30.3 1.0 N H:ASP71 3.8 30.4 1.0 CG H:ASP71 3.9 31.0 1.0 CE2 H:FTR76 4.1 37.9 1.0 C H:GLU70 4.1 30.1 1.0 O H:GLU70 4.3 29.9 1.0 OD2 H:ASP71 4.3 31.8 1.0 O H:HOH379 4.3 48.2 1.0 CG1 H:VAL69 4.4 33.8 1.0 O H:HOH316 4.5 43.3 1.0 OD1 H:ASP71 4.5 29.5 1.0 O F:HOH617 4.7 39.2 1.0 CG H:FTR76 4.8 36.3 1.0 CA H:GLU70 5.0 30.9 1.0 OE1 F:GLN5 5.0 35.8 1.0

Fluorine binding site 4 out of 4 in the Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit with Fluorosubstituted Tryptophans


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Complex Structure of Methane Monooxygenase Hydroxylase and Regulatory Subunit with Fluorosubstituted Tryptophans within 5.0Å range: probe atom residue distance (Å) B Occ H:F77 b:34.9 occ:1.00 F H:FTR77 0.0 34.9 1.0 CZ3 H:FTR77 1.4 32.6 1.0 CE3 H:FTR77 2.4 32.2 1.0 CH2 H:FTR77 2.4 31.9 1.0 O H:ASN6 3.0 35.0 1.0 N H:TYR8 3.0 36.2 1.0 CG1 H:VAL68 3.4 29.3 1.0 CG H:GLU70 3.4 30.0 1.0 OE2 H:GLU70 3.5 32.3 1.0 C H:ALA7 3.5 36.9 1.0 CA H:ALA7 3.6 37.9 1.0 CD2 H:FTR77 3.6 30.6 1.0 CZ2 H:FTR77 3.6 32.2 1.0 CA H:TYR8 3.8 32.5 1.0 CD H:GLU70 3.8 31.5 1.0 CB H:VAL68 3.9 30.0 1.0 C H:ASN6 4.0 38.0 1.0 CB H:TYR8 4.0 33.1 1.0 CE2 H:FTR77 4.1 30.9 1.0 CB H:LYS79 4.2 31.1 1.0 O H:VAL68 4.2 32.3 1.0 N H:ALA7 4.3 37.9 1.0 O H:ALA7 4.4 31.7 1.0 CB H:GLU70 4.5 28.6 1.0 O H:FTR77 4.5 30.1 1.0 C H:VAL68 4.5 32.0 1.0 N H:LYS79 4.7 31.2 1.0 CG H:FTR77 4.8 29.8 1.0 CB H:ALA7 4.8 41.1 1.0 CA H:VAL68 4.9 33.5 1.0 OE1 H:GLU70 4.9 31.1 1.0

J.C.Jones, R.Banerjee, K.Shi, M.M.Semonis, H.Aihara, W.C.K.Pomerantz, J.D.Lipscomb. Soluble Methane Monooxygenase Component Interactions Monitored By 19 F uc(Nmr). Biochemistry V. 60 1995 2021.
ISSN: ISSN 0006-2960
PubMed: 34100595
DOI: 10.1021/ACS.BIOCHEM.1C00293