Fluorine in PDB 9j9c: Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol

The structure of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol, PDB code: 9j9c was solved by S.T.Arold, U.F.S.Hameed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.53 / 3.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	87.13, 170.39, 152.13, 90, 93.39, 90
R / Rfree (%)	25.6 / 31.8

The binding sites of Fluorine atom in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol (pdb code 9j9c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol, PDB code: 9j9c:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Fluorine binding site 1 out of 7 in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:101.2 occ:1.00 F1 A:U2F501 0.0 101.2 1.0 C2 A:U2F501 1.4 70.6 1.0 C3 A:U2F501 2.4 65.7 1.0 C1 A:U2F501 2.4 63.8 1.0 O1 A:U2F501 2.5 56.8 1.0 CA A:GLY370 2.6 39.7 1.0 O3 A:U2F501 2.7 54.5 1.0 O1A A:U2F501 3.1 56.7 1.0 PB A:U2F501 3.3 55.8 1.0 O3A A:U2F501 3.3 54.8 1.0 O5 A:U2F501 3.4 69.2 1.0 C A:GLY370 3.5 43.4 1.0 NE2 A:HIS368 3.6 52.1 1.0 O1B A:U2F501 3.6 38.6 1.0 N A:TRP371 3.6 45.9 1.0 C4 A:U2F501 3.7 70.8 1.0 N A:GLY370 3.7 39.1 1.0 PA A:U2F501 3.9 54.8 1.0 NE2 A:GLN393 4.0 48.7 1.0 CD2 A:HIS368 4.1 42.6 1.0 C5 A:U2F501 4.1 72.0 1.0 CG A:GLN393 4.2 51.9 1.0 CD A:GLN393 4.4 51.9 1.0 O A:GLY370 4.6 48.6 1.0 CE1 A:HIS368 4.6 46.7 1.0 O2B A:U2F501 4.6 51.9 1.0 O6 A:U2F501 4.7 73.7 1.0 C A:CYS369 4.8 42.5 1.0 O4 A:U2F501 4.8 64.8 1.0 O2A A:U2F501 4.8 45.0 1.0 OE2 A:GLU392 4.9 64.7 1.0 C6 A:U2F501 4.9 70.9 1.0 O A:CYS369 4.9 44.7 1.0

Fluorine binding site 2 out of 7 in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:88.5 occ:1.00 F1 B:U2F501 0.0 88.5 1.0 C2 B:U2F501 1.4 84.4 1.0 C1 B:U2F501 2.4 84.2 1.0 C3 B:U2F501 2.4 75.1 1.0 O1 B:U2F501 2.7 75.6 1.0 ND2 B:ASN372 2.9 36.8 1.0 O3 B:U2F501 3.1 64.6 1.0 O1A B:U2F501 3.1 41.1 1.0 O5 B:U2F501 3.1 75.0 1.0 C4 B:U2F501 3.7 71.5 1.0 PA B:U2F501 3.9 52.8 1.0 O2A B:U2F501 4.0 49.0 1.0 C5 B:U2F501 4.0 71.3 1.0 O B:GLY17 4.0 61.5 1.0 CG B:ASN372 4.2 37.1 1.0 PB B:U2F501 4.2 77.1 1.0 O3A B:U2F501 4.4 59.5 1.0 O1B B:U2F501 4.7 60.4 1.0 O4 B:U2F501 4.8 78.0 1.0 CB B:ASN372 5.0 35.2 1.0 OD1 B:ASN372 5.0 40.7 1.0

Fluorine binding site 3 out of 7 in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol within 5.0Å range: probe atom residue distance (Å) B Occ C:F501 b:98.6 occ:1.00 F1 C:U2F501 0.0 98.6 1.0 C2 C:U2F501 1.4 93.9 1.0 C3 C:U2F501 2.4 99.3 1.0 C1 C:U2F501 2.4 93.4 1.0 O1 C:U2F501 2.6 95.5 1.0 O3 C:U2F501 2.8 96.7 1.0 O2A C:U2F501 3.2 102.2 1.0 O3A C:U2F501 3.2 69.3 1.0 NE2 C:GLN393 3.3 90.6 1.0 PA C:U2F501 3.5 77.9 1.0 PB C:U2F501 3.6 93.6 1.0 O5 C:U2F501 3.7 84.3 1.0 C4 C:U2F501 3.7 87.3 1.0 O1A C:U2F501 3.7 93.2 1.0 CB C:ALA391 4.1 49.6 1.0 OAC C:T83502 4.1 67.5 1.0 C5 C:U2F501 4.2 81.1 1.0 O2B C:U2F501 4.3 88.1 1.0 CD C:GLN393 4.5 80.6 1.0 O1B C:U2F501 4.7 89.9 1.0 CAJ C:T83502 4.9 66.2 1.0 O4 C:U2F501 4.9 90.0 1.0 O C:HIS390 4.9 91.4 1.0 CG C:GLN393 4.9 60.8 1.0

Fluorine binding site 4 out of 7 in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:45.4 occ:1.00 F1 D:U2F501 0.0 45.4 1.0 C2 D:U2F501 1.4 50.8 1.0 C3 D:U2F501 2.4 56.5 1.0 C1 D:U2F501 2.4 51.2 1.0 O1 D:U2F501 2.6 45.1 1.0 O4 D:U2F501 2.9 55.2 1.0 C4 D:U2F501 3.1 59.3 1.0 NE2 D:GLN393 3.1 62.3 1.0 O5 D:U2F501 3.5 58.6 1.0 O3 D:U2F501 3.6 60.4 1.0 CB D:ALA391 3.6 54.0 1.0 OE1 D:GLU392 3.7 63.3 1.0 C5 D:U2F501 3.8 63.8 1.0 CG D:GLN393 3.9 52.8 1.0 CD D:GLN393 4.0 59.2 1.0 PB D:U2F501 4.1 47.2 1.0 CA D:GLY370 4.3 42.2 1.0 OE2 D:GLU392 4.3 55.9 1.0 CD D:GLU392 4.4 60.6 1.0 O D:HIS390 4.5 53.1 1.0 O2B D:U2F501 4.5 49.2 1.0 O3A D:U2F501 4.5 54.6 1.0 OAH D:T83502 4.7 73.2 1.0 OAC D:T83502 4.7 75.9 1.0 CAK D:T83502 4.7 80.2 1.0 CAJ D:T83502 4.8 79.4 1.0 CA D:ALA391 4.9 49.5 1.0

Fluorine binding site 5 out of 7 in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol within 5.0Å range: probe atom residue distance (Å) B Occ E:F501 b:108.5 occ:1.00 F1 E:U2F501 0.0 108.5 1.0 C2 E:U2F501 1.4 109.5 1.0 C1 E:U2F501 2.4 94.5 1.0 C3 E:U2F501 2.4 117.6 1.0 O4 E:U2F501 2.6 128.1 1.0 O5 E:U2F501 2.8 105.6 1.0 C4 E:U2F501 2.8 112.4 1.0 NE2 E:GLN393 3.0 86.6 1.0 O1 E:U2F501 3.0 64.2 1.0 C5 E:U2F501 3.4 100.2 1.0 CB E:ALA391 3.6 64.0 1.0 O3 E:U2F501 3.7 106.1 1.0 CD E:GLN393 4.1 76.6 1.0 O2B E:U2F501 4.2 55.6 1.0 PB E:U2F501 4.3 55.5 1.0 CG E:GLN393 4.4 73.0 1.0 OE1 E:GLU392 4.5 101.2 1.0 O E:HIS390 4.5 70.3 1.0 C6 E:U2F501 4.6 84.6 1.0 C E:HIS390 4.9 66.5 1.0 CA E:ALA391 4.9 60.1 1.0

Fluorine binding site 6 out of 7 in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol within 5.0Å range: probe atom residue distance (Å) B Occ F:F501 b:64.1 occ:1.00 F1 F:U2F501 0.0 64.1 1.0 C2 F:U2F501 1.4 76.2 1.0 C3 F:U2F501 2.4 77.3 1.0 C1 F:U2F501 2.4 85.4 1.0 O1 F:U2F501 2.6 90.8 1.0 O3 F:U2F501 2.8 61.4 1.0 NE2 F:GLN393 3.2 74.4 1.0 O5 F:U2F501 3.4 90.8 1.0 C4 F:U2F501 3.7 94.3 1.0 CG F:GLN393 3.8 62.6 1.0 CA F:GLY370 3.8 49.1 1.0 OE1 F:GLU392 3.9 84.9 1.0 O1A F:U2F501 3.9 92.0 1.0 CB F:ALA391 3.9 73.3 1.0 CD F:GLN393 4.0 66.1 1.0 C5 F:U2F501 4.2 89.1 1.0 PB F:U2F501 4.2 87.8 1.0 OE2 F:GLU392 4.3 70.6 1.0 CE1 F:HIS368 4.4 59.5 1.0 CD F:GLU392 4.4 78.5 1.0 N F:TRP371 4.6 38.2 1.0 OAC F:T83502 4.6 95.3 1.0 O F:HIS390 4.7 57.7 1.0 C F:GLY370 4.8 42.7 1.0 N F:GLY370 4.8 52.1 1.0 PA F:U2F501 4.8 71.0 1.0 O3A F:U2F501 4.8 72.3 1.0 O4 F:U2F501 4.8 92.7 1.0 O2B F:U2F501 4.9 83.9 1.0 CAJ F:T83502 5.0 87.1 1.0

Fluorine binding site 7 out of 7 in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol within 5.0Å range: probe atom residue distance (Å) B Occ G:F501 b:74.8 occ:1.00 F1 G:U2F501 0.0 74.8 1.0 C2 G:U2F501 1.4 88.8 1.0 O5' G:U2F501 2.2 66.7 1.0 C3 G:U2F501 2.4 87.1 1.0 C1 G:U2F501 2.4 88.0 1.0 O1 G:U2F501 2.4 77.3 1.0 OD1 G:ASN372 2.5 93.1 1.0 C5' G:U2F501 2.8 64.8 1.0 O3 G:U2F501 2.9 70.2 1.0 O1A G:U2F501 3.2 57.2 1.0 PA G:U2F501 3.2 76.0 1.0 CG G:ASN372 3.3 72.9 1.0 CB G:ASN372 3.3 73.4 1.0 O1B G:U2F501 3.4 76.3 1.0 PB G:U2F501 3.4 77.0 1.0 O5 G:U2F501 3.5 77.1 1.0 O3A G:U2F501 3.7 85.0 1.0 C4 G:U2F501 3.7 82.9 1.0 N G:ASN372 3.9 70.9 1.0 C5 G:U2F501 4.1 80.6 1.0 C4' G:U2F501 4.1 58.4 1.0 CA G:ASN372 4.2 73.9 1.0 O2A G:U2F501 4.5 76.8 1.0 ND2 G:ASN372 4.5 63.3 1.0 O4 G:U2F501 4.6 74.3 1.0 C3' G:U2F501 4.6 59.4 1.0 C6 G:U2F501 4.7 71.0 1.0 O2B G:U2F501 4.7 91.8 1.0 N G:TRP371 4.7 60.0 1.0 O G:GLY17 4.8 122.6 1.0 N G:SER373 5.0 60.2 1.0 C G:GLY370 5.0 59.0 1.0

S.T.Arold, U.F.S.Hameed. Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol To Be Published.