Fluorine in PDB 7qz5: Transcriptional Regulator Lmrr with Trp-67 and Trp-96 Replaced By the Unnatural Amino Acid 5-Fluorotrp

The structure of Transcriptional Regulator Lmrr with Trp-67 and Trp-96 Replaced By the Unnatural Amino Acid 5-Fluorotrp, PDB code: 7qz5 was solved by A.M.W.H.Thunnissen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.31 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	103.624, 35.494, 70.914, 90, 95.16, 90
R / Rfree (%)	21.8 / 25

The binding sites of Fluorine atom in the Transcriptional Regulator Lmrr with Trp-67 and Trp-96 Replaced By the Unnatural Amino Acid 5-Fluorotrp (pdb code 7qz5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Transcriptional Regulator Lmrr with Trp-67 and Trp-96 Replaced By the Unnatural Amino Acid 5-Fluorotrp, PDB code: 7qz5:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Transcriptional Regulator Lmrr with Trp-67 and Trp-96 Replaced By the Unnatural Amino Acid 5-Fluorotrp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Transcriptional Regulator Lmrr with Trp-67 and Trp-96 Replaced By the Unnatural Amino Acid 5-Fluorotrp within 5.0Å range: probe atom residue distance (Å) B Occ A:F67 b:49.5 occ:1.00 F A:FTR67 0.0 49.5 1.0 CZ3 A:FTR67 1.4 49.2 1.0 CH2 A:FTR67 2.4 49.2 1.0 CE3 A:FTR67 2.4 49.4 1.0 HH2 A:FTR67 2.6 59.1 1.0 HE3 A:FTR67 2.7 59.4 1.0 HA A:ARG76 2.9 47.0 1.0 H A:LYS77 3.2 41.6 1.0 O A:ARG75 3.2 48.1 1.0 N A:LYS77 3.3 34.6 1.0 C A:ARG76 3.4 43.5 1.0 CA A:ARG76 3.4 39.1 1.0 C A:ARG75 3.5 56.9 1.0 HB2 A:LYS77 3.6 48.6 1.0 CZ2 A:FTR67 3.6 55.5 1.0 CD2 A:FTR67 3.6 55.4 1.0 N A:ARG76 3.7 42.6 1.0 HB3 A:ARG75 3.8 69.7 1.0 HB2 A:ARG75 3.8 69.7 1.0 O A:ARG76 4.0 39.8 1.0 CE2 A:FTR67 4.1 54.5 1.0 CB A:ARG75 4.2 58.0 1.0 CA A:LYS77 4.2 35.9 1.0 HA A:LYS77 4.3 43.2 1.0 H A:ARG76 4.3 50.7 1.0 CB A:LYS77 4.3 40.5 1.0 CA A:ARG75 4.5 58.5 1.0 HZ2 A:FTR67 4.5 66.7 1.0 HB3 A:LYS77 4.7 48.6 1.0 CB A:ARG76 4.9 43.2 1.0 CG A:FTR67 4.9 50.6 1.0 HD3 A:ARG76 4.9 64.3 1.0 HE A:ARG75 5.0 86.7 1.0 HA A:FTR67 5.0 49.9 1.0 HE2 A:LYS77 5.0 75.0 1.0

Fluorine binding site 2 out of 4 in the Transcriptional Regulator Lmrr with Trp-67 and Trp-96 Replaced By the Unnatural Amino Acid 5-Fluorotrp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Transcriptional Regulator Lmrr with Trp-67 and Trp-96 Replaced By the Unnatural Amino Acid 5-Fluorotrp within 5.0Å range: probe atom residue distance (Å) B Occ A:F96 b:42.5 occ:1.00 F A:FTR96 0.0 42.5 1.0 CZ3 A:FTR96 1.4 41.6 1.0 CE3 A:FTR96 2.4 41.2 1.0 CH2 A:FTR96 2.4 44.0 1.0 HG21 B:VAL15 2.6 52.6 1.0 HE3 A:FTR96 2.6 49.5 1.0 HH2 A:FTR96 2.7 52.9 1.0 HG11 B:VAL15 2.9 45.1 1.0 HB B:VAL15 2.9 42.0 1.0 HG11 A:VAL99 3.0 53.6 1.0 HA B:GLN12 3.1 43.4 1.0 CG2 B:VAL15 3.3 43.8 1.0 CB B:VAL15 3.4 34.9 1.0 CG1 B:VAL15 3.5 37.5 1.0 HG23 B:VAL15 3.6 52.6 1.0 CD2 A:FTR96 3.6 44.9 1.0 HG2 B:GLN12 3.6 45.7 1.0 CZ2 A:FTR96 3.6 42.5 1.0 HG12 B:VAL15 3.8 45.1 1.0 HG12 A:VAL99 3.8 53.6 1.0 CG1 A:VAL99 3.8 44.6 1.0 HG21 A:VAL99 4.0 51.3 1.0 CA B:GLN12 4.1 36.1 1.0 CE2 A:FTR96 4.1 43.6 1.0 HG22 B:VAL15 4.1 52.6 1.0 HB A:VAL99 4.2 50.7 1.0 HG13 B:VAL15 4.4 45.1 1.0 CG B:GLN12 4.4 38.0 1.0 CB A:VAL99 4.5 42.2 1.0 O B:ALA11 4.5 34.8 1.0 HZ2 A:FTR96 4.5 51.0 1.0 HB3 B:GLN12 4.6 40.9 1.0 HG13 A:VAL99 4.6 53.6 1.0 O B:GLN12 4.6 36.3 1.0 CB B:GLN12 4.6 34.0 1.0 CG2 A:VAL99 4.7 42.7 1.0 HG3 B:GLN12 4.8 45.7 1.0 N B:GLN12 4.8 37.4 1.0 HA A:FTR96 4.8 49.0 1.0 H B:VAL15 4.8 45.5 1.0 CG A:FTR96 4.8 40.1 1.0 C B:GLN12 4.9 38.2 1.0 CA B:VAL15 4.9 37.1 1.0 C B:ALA11 4.9 38.3 1.0

Fluorine binding site 3 out of 4 in the Transcriptional Regulator Lmrr with Trp-67 and Trp-96 Replaced By the Unnatural Amino Acid 5-Fluorotrp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Transcriptional Regulator Lmrr with Trp-67 and Trp-96 Replaced By the Unnatural Amino Acid 5-Fluorotrp within 5.0Å range: probe atom residue distance (Å) B Occ B:F67 b:91.8 occ:1.00 F B:FTR67 0.0 91.8 1.0 CZ3 B:FTR67 1.4 83.5 1.0 CH2 B:FTR67 2.4 87.8 1.0 CE3 B:FTR67 2.4 85.8 1.0 HH2 B:FTR67 2.7 105.4 1.0 HE3 B:FTR67 2.7 103.0 1.0 CA B:ARG76 2.8 98.5 1.0 H B:LYS77 3.0 109.1 1.0 C B:ARG76 3.1 94.0 1.0 N B:LYS77 3.1 90.8 1.0 N B:ARG76 3.2 100.9 1.0 HB2 B:LYS77 3.6 99.4 1.0 CD2 B:FTR67 3.7 94.1 1.0 CZ2 B:FTR67 3.7 89.3 1.0 O B:ARG76 3.9 89.9 1.0 CB B:ARG76 4.1 97.4 1.0 CA B:LYS77 4.1 73.4 1.0 CE2 B:FTR67 4.1 91.5 1.0 HA B:LYS77 4.2 88.1 1.0 CB B:LYS77 4.3 82.8 1.0 HZ2 B:FTR67 4.6 107.2 1.0 HB3 B:LYS77 4.6 99.4 1.0 CG B:FTR67 4.9 93.1 1.0 HE2 B:LYS77 5.0 99.2 1.0

Fluorine binding site 4 out of 4 in the Transcriptional Regulator Lmrr with Trp-67 and Trp-96 Replaced By the Unnatural Amino Acid 5-Fluorotrp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Transcriptional Regulator Lmrr with Trp-67 and Trp-96 Replaced By the Unnatural Amino Acid 5-Fluorotrp within 5.0Å range: probe atom residue distance (Å) B Occ B:F96 b:46.6 occ:1.00 F B:FTR96 0.0 46.6 1.0 CZ3 B:FTR96 1.4 47.0 1.0 CH2 B:FTR96 2.4 47.1 1.0 CE3 B:FTR96 2.4 42.9 1.0 HH2 B:FTR96 2.7 56.6 1.0 HE3 B:FTR96 2.7 51.6 1.0 HG11 B:VAL99 2.7 57.8 1.0 HG21 A:VAL15 2.8 47.9 1.0 HB A:VAL15 2.9 43.0 1.0 HG11 A:VAL15 2.9 43.9 1.0 HA A:GLN12 3.1 48.7 1.0 CB A:VAL15 3.4 35.8 1.0 CG2 A:VAL15 3.5 39.9 1.0 CG1 A:VAL15 3.5 36.5 1.0 HG2 A:GLN12 3.5 55.1 1.0 CG1 B:VAL99 3.6 48.1 1.0 HG12 B:VAL99 3.6 57.8 1.0 HG12 A:VAL15 3.7 43.9 1.0 CD2 B:FTR96 3.7 47.3 1.0 CZ2 B:FTR96 3.7 49.6 1.0 HG23 A:VAL15 3.9 47.9 1.0 HG21 B:VAL99 4.0 60.6 1.0 CA A:GLN12 4.0 40.5 1.0 CE2 B:FTR96 4.1 45.5 1.0 HB B:VAL99 4.2 56.4 1.0 HG13 B:VAL99 4.2 57.8 1.0 HG22 A:VAL15 4.3 47.9 1.0 CG A:GLN12 4.4 45.9 1.0 HG13 A:VAL15 4.4 43.9 1.0 CB B:VAL99 4.4 47.0 1.0 HB3 A:GLN12 4.5 49.5 1.0 CB A:GLN12 4.6 41.2 1.0 HZ2 B:FTR96 4.6 59.5 1.0 O A:GLN12 4.6 33.8 1.0 O A:ALA11 4.6 39.5 1.0 HG3 A:GLN12 4.6 55.1 1.0 CG2 B:VAL99 4.7 50.4 1.0 HD11 B:ILE103 4.7 56.5 1.0 H A:VAL15 4.8 37.0 1.0 N A:GLN12 4.8 41.2 1.0 C A:GLN12 4.8 35.4 1.0 CA A:VAL15 4.8 33.7 1.0 CG B:FTR96 4.9 45.5 1.0 HA B:FTR96 4.9 58.6 1.0 HG13 A:ILE16 5.0 42.8 1.0

J.Shao, B.P.Kuiper, A.W.H.Thunnissen, R.H.Cool, L.Zhou, C.Huang, B.W.Dijkstra, J.Broos. The Role of Tryptophan in Pi Interactions in Proteins: An Experimental Approach. J.Am.Chem.Soc. V. 144 13815 2022.
ISSN: ESSN 1520-5126
PubMed: 35868012
DOI: 10.1021/JACS.2C04986