Fluorine in PDB 7qz6: Transcriptional Regulator Lmrr with Bound Daunomycin and with Trp-67 and Trp-96 Replaced By 5-Fluorotrp

The structure of Transcriptional Regulator Lmrr with Bound Daunomycin and with Trp-67 and Trp-96 Replaced By 5-Fluorotrp, PDB code: 7qz6 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)	43.47 / 2.15
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	103.157, 35.382, 67.787, 90, 97.31, 90
R / Rfree (%)	22.6 / 28.5

The binding sites of Fluorine atom in the Transcriptional Regulator Lmrr with Bound Daunomycin and with Trp-67 and Trp-96 Replaced By 5-Fluorotrp (pdb code 7qz6). 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 Bound Daunomycin and with Trp-67 and Trp-96 Replaced By 5-Fluorotrp, PDB code: 7qz6:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Transcriptional Regulator Lmrr with Bound Daunomycin and with Trp-67 and Trp-96 Replaced By 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 Bound Daunomycin and with Trp-67 and Trp-96 Replaced By 5-Fluorotrp within 5.0Å range: probe atom residue distance (Å) B Occ A:F67 b:90.0 occ:1.00 F A:FTR67 0.0 90.0 1.0 CZ3 A:FTR67 1.4 74.9 1.0 CH2 A:FTR67 2.4 69.0 1.0 CE3 A:FTR67 2.4 66.9 1.0 HH2 A:FTR67 2.5 82.9 1.0 HE3 A:FTR67 2.6 80.3 1.0 O A:ARG75 3.1 97.8 1.0 HA A:ARG76 3.3 82.1 1.0 H A:LYS77 3.3 57.3 1.0 N A:LYS77 3.5 47.7 1.0 C A:ARG76 3.6 68.8 1.0 C A:ARG75 3.6 96.8 1.0 HB2 A:LYS77 3.6 60.4 1.0 CD2 A:FTR67 3.7 75.1 1.0 CZ2 A:FTR67 3.7 84.1 1.0 CA A:ARG76 3.7 68.4 1.0 N A:ARG76 3.9 82.9 1.0 CE2 A:FTR67 4.2 74.3 1.0 O A:ARG76 4.2 73.5 1.0 CA A:LYS77 4.3 56.9 1.0 CB A:ARG75 4.3 94.4 1.0 HA A:LYS77 4.3 68.3 1.0 CB A:LYS77 4.4 50.3 1.0 HZ2 A:FTR67 4.4 101.0 1.0 H A:ARG76 4.5 99.5 1.0 CA A:ARG75 4.6 105.9 1.0 HB3 A:LYS77 4.7 60.4 1.0

Fluorine binding site 2 out of 4 in the Transcriptional Regulator Lmrr with Bound Daunomycin and with Trp-67 and Trp-96 Replaced By 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 Bound Daunomycin and with Trp-67 and Trp-96 Replaced By 5-Fluorotrp within 5.0Å range: probe atom residue distance (Å) B Occ A:F96 b:83.9 occ:1.00 F A:FTR96 0.0 83.9 1.0 CZ3 A:FTR96 1.4 89.9 1.0 CH2 A:FTR96 2.4 93.5 1.0 CE3 A:FTR96 2.4 90.5 1.0 HH2 A:FTR96 2.5 112.3 1.0 HE3 A:FTR96 2.6 108.7 1.0 HG21 B:VAL15 2.6 93.0 1.0 HG11 B:VAL15 3.0 88.9 1.0 HG11 A:VAL99 3.2 83.8 1.0 HB B:VAL15 3.5 89.9 1.0 CG2 B:VAL15 3.5 77.4 1.0 HA B:GLN12 3.6 97.2 1.0 CD2 A:FTR96 3.6 84.2 1.0 CZ2 A:FTR96 3.7 98.9 1.0 CG1 B:VAL15 3.7 74.0 1.0 HG2 B:GLN12 3.8 97.8 1.0 CB B:VAL15 3.8 74.9 1.0 C6 A:DM1201 4.0 103.0 1.0 HG12 A:VAL99 4.0 83.8 1.0 CG1 A:VAL99 4.0 69.8 1.0 C5 A:DM1201 4.0 101.8 1.0 HG23 B:VAL15 4.1 93.0 1.0 HG22 B:VAL15 4.1 93.0 1.0 CE2 A:FTR96 4.1 88.6 1.0 C7 A:DM1201 4.1 101.6 1.0 HG12 B:VAL15 4.2 88.9 1.0 HB A:VAL99 4.3 102.8 1.0 HG21 A:VAL99 4.3 96.7 1.0 O6 A:DM1201 4.3 97.5 1.0 C20 A:DM1201 4.3 101.5 1.0 HZ2 A:FTR96 4.4 118.7 1.0 C18 A:DM1201 4.4 96.8 1.0 HG13 B:VAL15 4.5 88.9 1.0 C19 A:DM1201 4.5 99.5 1.0 CA B:GLN12 4.5 81.0 1.0 C4 A:DM1201 4.6 105.9 1.0 H213 A:DM1201 4.6 112.4 1.0 CG B:GLN12 4.6 81.4 1.0 CB A:VAL99 4.6 85.6 1.0 C8 A:DM1201 4.7 102.1 1.0 HG13 A:VAL99 4.8 83.8 1.0 HG3 B:GLN12 4.8 97.8 1.0 O4 A:DM1201 5.0 104.3 1.0 CG2 A:VAL99 5.0 80.6 1.0 CG A:FTR96 5.0 87.1 1.0

Fluorine binding site 3 out of 4 in the Transcriptional Regulator Lmrr with Bound Daunomycin and with Trp-67 and Trp-96 Replaced By 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 Bound Daunomycin and with Trp-67 and Trp-96 Replaced By 5-Fluorotrp within 5.0Å range: probe atom residue distance (Å) B Occ B:F67 b:126.8 occ:1.00 F B:FTR67 0.0 126.8 1.0 CZ3 B:FTR67 1.4 134.2 1.0 CE3 B:FTR67 2.4 123.8 1.0 CH2 B:FTR67 2.4 130.1 1.0 HH2 B:FTR67 2.6 156.1 1.0 HE3 B:FTR67 2.6 148.7 1.0 N B:LYS77 3.1 119.1 1.0 CA B:ARG76 3.5 126.7 1.0 C B:ARG76 3.5 124.7 1.0 O B:ARG75 3.6 123.4 1.0 CD2 B:FTR67 3.6 120.8 1.0 CZ2 B:FTR67 3.7 117.7 1.0 CB B:LYS77 4.0 105.9 1.0 CA B:LYS77 4.0 106.6 1.0 N B:ARG76 4.1 132.8 1.0 C B:ARG75 4.1 131.7 1.0 CE2 B:FTR67 4.1 114.9 1.0 O B:ARG76 4.4 123.8 1.0 HZ2 B:FTR67 4.4 141.3 1.0 CB B:ARG76 4.7 125.9 1.0 CD B:ARG76 4.8 153.1 1.0 CG B:FTR67 5.0 109.0 1.0

Fluorine binding site 4 out of 4 in the Transcriptional Regulator Lmrr with Bound Daunomycin and with Trp-67 and Trp-96 Replaced By 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 Bound Daunomycin and with Trp-67 and Trp-96 Replaced By 5-Fluorotrp within 5.0Å range: probe atom residue distance (Å) B Occ B:F96 b:80.7 occ:1.00 F B:FTR96 0.0 80.7 1.0 CZ3 B:FTR96 1.4 78.2 1.0 CH2 B:FTR96 2.4 85.8 1.0 CE3 B:FTR96 2.4 80.6 1.0 HG21 A:VAL15 2.5 94.8 1.0 HH2 B:FTR96 2.5 102.9 1.0 HE3 B:FTR96 2.6 96.8 1.0 HG11 A:VAL15 2.6 72.3 1.0 HG11 B:VAL99 2.7 65.6 1.0 H3' A:DM1201 3.0 144.7 1.0 H111 A:DM1201 3.1 139.9 1.0 CG2 A:VAL15 3.3 79.0 1.0 HG12 B:VAL99 3.4 65.6 1.0 HB A:VAL15 3.4 72.8 1.0 CG1 B:VAL99 3.4 54.6 1.0 CG1 A:VAL15 3.5 60.2 1.0 CB A:VAL15 3.6 60.6 1.0 CD2 B:FTR96 3.6 87.4 1.0 CZ2 B:FTR96 3.7 82.7 1.0 HG23 A:VAL15 3.7 94.8 1.0 O10 A:DM1201 3.8 131.2 1.0 HA A:GLN12 3.9 68.6 1.0 O12 A:DM1201 3.9 129.3 1.0 H5' A:DM1201 3.9 145.2 1.0 C11 A:DM1201 4.0 116.6 1.0 HG13 A:VAL15 4.0 72.3 1.0 HG22 A:VAL15 4.0 94.8 1.0 HG2 A:GLN12 4.0 54.0 1.0 HG12 A:VAL15 4.1 72.3 1.0 HB B:VAL99 4.1 64.1 1.0 C3' A:DM1201 4.1 120.6 1.0 C9 A:DM1201 4.1 104.8 1.0 HG13 B:VAL99 4.1 65.6 1.0 CE2 B:FTR96 4.1 70.6 1.0 C8 A:DM1201 4.2 102.1 1.0 HG21 B:VAL99 4.2 64.0 1.0 C10 A:DM1201 4.3 117.8 1.0 O8 A:DM1201 4.3 110.1 1.0 CB B:VAL99 4.3 53.4 1.0 HZ2 B:FTR96 4.4 99.2 1.0 HD11 B:ILE103 4.4 88.7 1.0 H4' A:DM1201 4.6 156.6 1.0 C16 A:DM1201 4.6 106.5 1.0 C12 A:DM1201 4.6 125.2 1.0 N3' A:DM1201 4.6 101.0 1.0 HO12 A:DM1201 4.7 155.3 1.0 C7 A:DM1201 4.7 101.6 1.0 HN'1 A:DM1201 4.7 121.3 1.0 C4' A:DM1201 4.8 130.4 1.0 CG2 B:VAL99 4.8 53.3 1.0 H112 A:DM1201 4.8 139.9 1.0 C5' A:DM1201 4.8 121.0 1.0 CA A:GLN12 4.8 57.1 1.0 HD12 B:ILE103 4.8 88.7 1.0 CG A:GLN12 4.9 44.9 1.0 C1' A:DM1201 4.9 120.6 1.0 CG B:FTR96 5.0 74.8 1.0 C2' A:DM1201 5.0 125.8 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