Fluorine in PDB 6xt2: Eqadh-Nadh-Heptafluorobutanol, P21

All present enzymatic activity of Eqadh-Nadh-Heptafluorobutanol, P21:
1.1.1.1;

The structure of Eqadh-Nadh-Heptafluorobutanol, P21, PDB code: 6xt2 was solved by B.V.Plapp, S.Ramaswamy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.84 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.150, 180.270, 86.900, 90.00, 105.83, 90.00
R / Rfree (%)	13.8 / 19.2

The structure of Eqadh-Nadh-Heptafluorobutanol, P21 also contains other interesting chemical elements:

Zinc

(Zn)

8 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 50; Page 6, Binding sites: 51 - 56;

Binding sites:

The binding sites of Fluorine atom in the Eqadh-Nadh-Heptafluorobutanol, P21 (pdb code 6xt2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 56 binding sites of Fluorine where determined in the Eqadh-Nadh-Heptafluorobutanol, P21, PDB code: 6xt2:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 56 in the Eqadh-Nadh-Heptafluorobutanol, P21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Eqadh-Nadh-Heptafluorobutanol, P21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:27.7 occ:0.60 F7 A:B7F404 0.0 27.7 0.6 C4 A:B7F404 1.3 27.4 0.6 F6 A:B7F404 1.9 24.1 0.4 F5 A:B7F404 2.1 28.4 0.4 F6 A:B7F404 2.2 26.6 0.6 C4 A:B7F404 2.3 25.8 0.4 C3 A:B7F404 2.3 26.3 0.6 F5 A:B7F404 2.3 29.1 0.6 F3 A:B7F404 2.5 26.7 0.6 F2 A:B7F404 2.7 20.6 0.4 F1 A:B7F404 2.9 26.2 0.4 F4 A:B7F404 2.9 28.6 0.6 C3 A:B7F404 3.0 26.1 0.4 C2 A:B7F404 3.0 21.3 0.4 F7 A:B7F404 3.5 28.6 0.4 C2 A:B7F404 3.5 23.1 0.6 CD2 A:LEU57 3.6 23.9 1.0 F4 A:B7F404 3.7 24.7 0.4 CD1 A:LEU57 3.8 23.8 1.0 CD2 A:LEU116 3.8 30.7 1.0 F2 A:B7F404 3.9 25.4 0.6 F1 A:B7F404 3.9 19.1 0.6 F3 A:B7F404 3.9 28.6 0.4 CG A:LEU116 3.9 26.3 1.0 CD1 A:LEU141 4.1 19.4 1.0 CD2 A:LEU141 4.2 23.1 1.0 CG A:LEU57 4.3 20.7 1.0 O A:HOH778 4.5 44.5 1.0 C1 A:B7F404 4.5 19.7 0.4 C1 A:B7F404 4.7 23.7 0.6 CB A:LEU116 4.8 19.3 1.0 CG A:LEU141 4.8 18.8 1.0 CD1 A:LEU116 5.0 31.1 1.0

Fluorine binding site 2 out of 56 in the Eqadh-Nadh-Heptafluorobutanol, P21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Eqadh-Nadh-Heptafluorobutanol, P21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:28.6 occ:0.40 F7 A:B7F404 0.0 28.6 0.4 C4 A:B7F404 1.3 25.8 0.4 F6 A:B7F404 1.4 26.6 0.6 F6 A:B7F404 2.1 24.1 0.4 F5 A:B7F404 2.1 28.4 0.4 F3 A:B7F404 2.2 28.6 0.4 C3 A:B7F404 2.2 26.1 0.4 F4 A:B7F404 2.6 24.7 0.4 C4 A:B7F404 2.6 27.4 0.6 F2 A:B7F404 2.7 25.4 0.6 F1 A:B7F404 3.0 19.1 0.6 F5 A:B7F404 3.1 29.1 0.6 C2 A:B7F404 3.2 23.1 0.6 CD1 A:ILE318 3.3 21.2 1.0 CD2 B:LEU309 3.3 15.0 0.6 CG2 A:VAL294 3.4 17.9 1.0 C3 A:B7F404 3.5 26.3 0.6 F7 A:B7F404 3.5 27.7 0.6 C2 A:B7F404 3.7 21.3 0.4 F3 A:B7F404 3.9 26.7 0.6 F2 A:B7F404 4.0 20.6 0.4 O A:HOH778 4.2 44.5 1.0 C7N A:NAI403 4.3 12.6 1.0 F1 A:B7F404 4.3 26.2 0.4 N7N A:NAI403 4.4 12.0 1.0 CG B:LEU309 4.4 15.6 0.6 CD2 A:LEU116 4.4 30.7 1.0 O7N A:NAI403 4.6 12.9 1.0 CG1 A:ILE318 4.6 17.3 1.0 F4 A:B7F404 4.7 28.6 0.6 C3N A:NAI403 4.7 13.1 1.0 CB A:VAL294 4.7 15.4 1.0 C1 A:B7F404 4.7 23.7 0.6 C2N A:NAI403 4.8 13.4 1.0 C1 A:B7F404 4.9 19.7 0.4 CG2 A:ILE318 5.0 14.2 1.0 CG1 A:VAL294 5.0 18.6 1.0

Fluorine binding site 3 out of 56 in the Eqadh-Nadh-Heptafluorobutanol, P21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Eqadh-Nadh-Heptafluorobutanol, P21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:29.1 occ:0.60 F5 A:B7F404 0.0 29.1 0.6 C4 A:B7F404 1.4 27.4 0.6 F6 A:B7F404 1.5 24.1 0.4 F2 A:B7F404 1.7 20.6 0.4 F6 A:B7F404 2.2 26.6 0.6 C4 A:B7F404 2.3 25.8 0.4 C3 A:B7F404 2.3 26.3 0.6 F1 A:B7F404 2.3 19.1 0.6 F7 A:B7F404 2.3 27.7 0.6 C3 A:B7F404 2.5 26.1 0.4 C2 A:B7F404 2.5 21.3 0.4 F3 A:B7F404 2.6 28.6 0.4 F4 A:B7F404 2.6 28.6 0.6 C2 A:B7F404 2.7 23.1 0.6 F7 A:B7F404 3.1 28.6 0.4 F5 A:B7F404 3.3 28.4 0.4 CG2 A:VAL294 3.3 17.9 1.0 CD2 A:LEU57 3.3 23.9 1.0 F3 A:B7F404 3.4 26.7 0.6 F1 A:B7F404 3.5 26.2 0.4 OG A:SER48 3.5 14.8 1.0 F2 A:B7F404 3.5 25.4 0.6 F4 A:B7F404 3.8 24.7 0.4 C1 A:B7F404 3.8 19.7 0.4 CB A:SER48 3.8 14.1 1.0 C1 A:B7F404 3.9 23.7 0.6 CD1 A:LEU57 4.0 23.8 1.0 O1 A:B7F404 4.1 17.7 0.4 O1 A:B7F404 4.2 16.6 0.6 CB A:VAL294 4.2 15.4 1.0 CG1 A:VAL294 4.2 18.6 1.0 CG A:LEU57 4.3 20.7 1.0 O A:HOH778 4.5 44.5 1.0 O2D A:NAI403 4.8 14.3 1.0 CA A:SER48 4.9 12.9 1.0

Fluorine binding site 4 out of 56 in the Eqadh-Nadh-Heptafluorobutanol, P21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Eqadh-Nadh-Heptafluorobutanol, P21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:28.4 occ:0.40 F5 A:B7F404 0.0 28.4 0.4 C4 A:B7F404 1.3 25.8 0.4 F6 A:B7F404 1.3 26.6 0.6 C4 A:B7F404 2.0 27.4 0.6 F7 A:B7F404 2.1 28.6 0.4 F7 A:B7F404 2.1 27.7 0.6 F6 A:B7F404 2.2 24.1 0.4 C3 A:B7F404 2.3 26.1 0.4 F4 A:B7F404 2.4 24.7 0.4 F3 A:B7F404 2.5 26.7 0.6 CD2 A:LEU116 2.5 30.7 1.0 C3 A:B7F404 2.7 26.3 0.6 F2 A:B7F404 2.9 25.4 0.6 F1 A:B7F404 3.2 26.2 0.4 F5 A:B7F404 3.3 29.1 0.6 C2 A:B7F404 3.3 21.3 0.4 C2 A:B7F404 3.3 23.1 0.6 F3 A:B7F404 3.3 28.6 0.4 CG A:LEU116 3.4 26.3 1.0 F2 A:B7F404 3.7 20.6 0.4 F1 A:B7F404 3.8 19.1 0.6 CD1 A:ILE318 3.9 21.2 1.0 F4 A:B7F404 4.0 28.6 0.6 CB A:LEU116 4.2 19.3 1.0 O A:HOH778 4.6 44.5 1.0 CG2 A:ILE318 4.6 14.2 1.0 CD1 A:LEU116 4.6 31.1 1.0 C1 A:B7F404 4.7 23.7 0.6 C1 A:B7F404 4.7 19.7 0.4 CG1 A:ILE318 4.8 17.3 1.0 CE1 A:PHE93 4.8 13.3 1.0

Fluorine binding site 5 out of 56 in the Eqadh-Nadh-Heptafluorobutanol, P21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Eqadh-Nadh-Heptafluorobutanol, P21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:26.6 occ:0.60 F6 A:B7F404 0.0 26.6 0.6 C4 A:B7F404 0.2 25.8 0.4 F6 A:B7F404 1.1 24.1 0.4 C4 A:B7F404 1.3 27.4 0.6 F5 A:B7F404 1.3 28.4 0.4 F7 A:B7F404 1.4 28.6 0.4 C3 A:B7F404 1.7 26.1 0.4 F7 A:B7F404 2.2 27.7 0.6 F5 A:B7F404 2.2 29.1 0.6 F3 A:B7F404 2.3 28.6 0.4 C3 A:B7F404 2.4 26.3 0.6 F4 A:B7F404 2.4 24.7 0.4 F2 A:B7F404 2.6 25.4 0.6 C2 A:B7F404 2.7 23.1 0.6 F1 A:B7F404 2.8 19.1 0.6 C2 A:B7F404 2.8 21.3 0.4 F3 A:B7F404 2.8 26.7 0.6 F2 A:B7F404 3.0 20.6 0.4 F1 A:B7F404 3.3 26.2 0.4 F4 A:B7F404 3.6 28.6 0.6 CG2 A:VAL294 3.8 17.9 1.0 CD2 A:LEU116 3.9 30.7 1.0 O A:HOH778 4.1 44.5 1.0 C1 A:B7F404 4.2 23.7 0.6 CD1 A:ILE318 4.2 21.2 1.0 C1 A:B7F404 4.3 19.7 0.4 CD2 B:LEU309 4.6 15.0 0.6 CG A:LEU116 4.7 26.3 1.0 CD1 A:LEU57 4.9 23.8 1.0 CD2 A:LEU57 5.0 23.9 1.0

Fluorine binding site 6 out of 56 in the Eqadh-Nadh-Heptafluorobutanol, P21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Eqadh-Nadh-Heptafluorobutanol, P21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:24.1 occ:0.40 F6 A:B7F404 0.0 24.1 0.4 F6 A:B7F404 1.1 26.6 0.6 C4 A:B7F404 1.2 27.4 0.6 C4 A:B7F404 1.3 25.8 0.4 F5 A:B7F404 1.5 29.1 0.6 F7 A:B7F404 1.9 27.7 0.6 F7 A:B7F404 2.1 28.6 0.4 F5 A:B7F404 2.2 28.4 0.4 C3 A:B7F404 2.4 26.1 0.4 C3 A:B7F404 2.7 26.3 0.6 F3 A:B7F404 2.8 28.6 0.4 F2 A:B7F404 2.8 20.6 0.4 F1 A:B7F404 3.0 19.1 0.6 C2 A:B7F404 3.1 21.3 0.4 C2 A:B7F404 3.2 23.1 0.6 F3 A:B7F404 3.4 26.7 0.6 F4 A:B7F404 3.4 24.7 0.4 CG2 A:VAL294 3.5 17.9 1.0 F2 A:B7F404 3.5 25.4 0.6 O A:HOH778 3.5 44.5 1.0 F4 A:B7F404 3.5 28.6 0.6 F1 A:B7F404 3.7 26.2 0.4 CD1 A:LEU57 3.8 23.8 1.0 CD2 A:LEU57 4.0 23.9 1.0 CG1 A:VAL294 4.3 18.6 1.0 CB A:VAL294 4.5 15.4 1.0 CG A:LEU57 4.5 20.7 1.0 C1 A:B7F404 4.6 19.7 0.4 CD2 A:LEU116 4.6 30.7 1.0 C1 A:B7F404 4.7 23.7 0.6 CD2 B:LEU309 4.9 15.0 0.6 OG A:SER48 4.9 14.8 1.0

Fluorine binding site 7 out of 56 in the Eqadh-Nadh-Heptafluorobutanol, P21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Eqadh-Nadh-Heptafluorobutanol, P21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:26.7 occ:0.60 F3 A:B7F404 0.0 26.7 0.6 F1 A:B7F404 0.8 26.2 0.4 C3 A:B7F404 1.3 26.3 0.6 C2 A:B7F404 1.8 21.3 0.4 C3 A:B7F404 2.2 26.1 0.4 F4 A:B7F404 2.3 24.7 0.4 F4 A:B7F404 2.3 28.6 0.6 C4 A:B7F404 2.3 27.4 0.6 C2 A:B7F404 2.3 23.1 0.6 F2 A:B7F404 2.5 25.4 0.6 F7 A:B7F404 2.5 27.7 0.6 F5 A:B7F404 2.5 28.4 0.4 F2 A:B7F404 2.6 20.6 0.4 C4 A:B7F404 2.7 25.8 0.4 F6 A:B7F404 2.8 26.6 0.6 C1 A:B7F404 2.9 19.7 0.4 C1 A:B7F404 2.9 23.7 0.6 CE1 A:PHE93 3.2 13.3 1.0 CD1 A:LEU141 3.3 19.4 1.0 CD2 A:LEU116 3.4 30.7 1.0 CD1 A:PHE93 3.4 14.1 1.0 F6 A:B7F404 3.4 24.1 0.4 F5 A:B7F404 3.4 29.1 0.6 F1 A:B7F404 3.5 19.1 0.6 F3 A:B7F404 3.5 28.6 0.4 F7 A:B7F404 3.9 28.6 0.4 CG A:LEU116 4.0 26.3 1.0 CZ A:PHE93 4.1 13.9 1.0 O1 A:B7F404 4.1 16.6 0.6 O1 A:B7F404 4.2 17.7 0.4 CG A:PHE93 4.3 13.9 1.0 CD1 A:LEU116 4.5 31.1 1.0 CD2 A:LEU141 4.5 23.1 1.0 CG A:LEU141 4.5 18.8 1.0 CE2 A:PHE93 4.9 15.2 1.0 CG2 A:ILE318 5.0 14.2 1.0 CD2 A:PHE93 5.0 14.8 1.0

Fluorine binding site 8 out of 56 in the Eqadh-Nadh-Heptafluorobutanol, P21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Eqadh-Nadh-Heptafluorobutanol, P21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:28.6 occ:0.40 F3 A:B7F404 0.0 28.6 0.4 F1 A:B7F404 1.0 19.1 0.6 C3 A:B7F404 1.3 26.1 0.4 C2 A:B7F404 1.6 23.1 0.6 F2 A:B7F404 1.7 25.4 0.6 C4 A:B7F404 2.2 25.8 0.4 F7 A:B7F404 2.2 28.6 0.4 F4 A:B7F404 2.2 24.7 0.4 F6 A:B7F404 2.3 26.6 0.6 C2 A:B7F404 2.4 21.3 0.4 F5 A:B7F404 2.6 29.1 0.6 C4 A:B7F404 2.6 27.4 0.6 C3 A:B7F404 2.6 26.3 0.6 F2 A:B7F404 2.8 20.6 0.4 F6 A:B7F404 2.8 24.1 0.4 C1 A:B7F404 2.9 23.7 0.6 C3N A:NAI403 3.1 13.1 1.0 C1 A:B7F404 3.1 19.7 0.4 C2N A:NAI403 3.1 13.4 1.0 CG2 A:VAL294 3.2 17.9 1.0 C7N A:NAI403 3.3 12.6 1.0 F5 A:B7F404 3.3 28.4 0.4 O1 A:B7F404 3.4 16.6 0.6 O1 A:B7F404 3.4 17.7 0.4 F3 A:B7F404 3.5 26.7 0.6 F1 A:B7F404 3.5 26.2 0.4 F4 A:B7F404 3.5 28.6 0.6 O7N A:NAI403 3.7 12.9 1.0 C4N A:NAI403 3.8 13.8 1.0 N7N A:NAI403 3.9 12.0 1.0 OG A:SER48 3.9 14.8 1.0 F7 A:B7F404 3.9 27.7 0.6 N1N A:NAI403 3.9 12.5 1.0 C5N A:NAI403 4.5 14.4 1.0 C6N A:NAI403 4.5 14.0 1.0 CB A:VAL294 4.7 15.4 1.0 CD1 A:ILE318 4.7 21.2 1.0 C1D A:NAI403 4.7 13.5 1.0 O2D A:NAI403 4.8 14.3 1.0 CB A:SER48 4.8 14.1 1.0 CD2 B:LEU309 4.9 15.0 0.6

Fluorine binding site 9 out of 56 in the Eqadh-Nadh-Heptafluorobutanol, P21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Eqadh-Nadh-Heptafluorobutanol, P21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:28.6 occ:0.60 F4 A:B7F404 0.0 28.6 0.6 F2 A:B7F404 1.0 20.6 0.4 C2 A:B7F404 1.4 21.3 0.4 C3 A:B7F404 1.4 26.3 0.6 F1 A:B7F404 1.7 26.2 0.4 C1 A:B7F404 2.1 19.7 0.4 F3 A:B7F404 2.3 26.7 0.6 C2 A:B7F404 2.3 23.1 0.6 C4 A:B7F404 2.4 27.4 0.6 C1 A:B7F404 2.5 23.7 0.6 F5 A:B7F404 2.6 29.1 0.6 C3 A:B7F404 2.8 26.1 0.4 O1 A:B7F404 2.9 17.7 0.4 F1 A:B7F404 2.9 19.1 0.6 O1 A:B7F404 2.9 16.6 0.6 F7 A:B7F404 2.9 27.7 0.6 CB A:SER48 3.3 14.1 1.0 F2 A:B7F404 3.5 25.4 0.6 F3 A:B7F404 3.5 28.6 0.4 OG A:SER48 3.5 14.8 1.0 CD1 A:LEU141 3.5 19.4 1.0 F6 A:B7F404 3.5 24.1 0.4 C4 A:B7F404 3.6 25.8 0.4 F6 A:B7F404 3.6 26.6 0.6 F4 A:B7F404 3.7 24.7 0.4 F5 A:B7F404 4.0 28.4 0.4 NE2 A:HIS67 4.0 12.8 1.0 CD2 A:LEU57 4.1 23.9 1.0 CE1 A:HIS67 4.3 14.3 1.0 CD2 A:HIS67 4.3 14.3 1.0 ZN A:ZN401 4.4 16.9 1.0 CZ A:PHE140 4.5 16.0 1.0 CG A:HIS67 4.7 12.7 1.0 F7 A:B7F404 4.7 28.6 0.4 ND1 A:HIS67 4.7 13.7 1.0 CA A:SER48 4.7 12.9 1.0 CE1 A:PHE93 4.8 13.3 1.0 CG A:LEU141 4.9 18.8 1.0 CE2 A:PHE140 4.9 15.4 1.0 CD1 A:PHE93 4.9 14.1 1.0

Fluorine binding site 10 out of 56 in the Eqadh-Nadh-Heptafluorobutanol, P21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Eqadh-Nadh-Heptafluorobutanol, P21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:24.7 occ:0.40 F4 A:B7F404 0.0 24.7 0.4 F2 A:B7F404 0.7 25.4 0.6 C3 A:B7F404 1.3 26.1 0.4 C2 A:B7F404 1.9 23.1 0.6 C4 A:B7F404 2.2 25.8 0.4 F3 A:B7F404 2.2 28.6 0.4 F3 A:B7F404 2.3 26.7 0.6 F5 A:B7F404 2.4 28.4 0.4 C2 A:B7F404 2.4 21.3 0.4 F6 A:B7F404 2.4 26.6 0.6 C3 A:B7F404 2.4 26.3 0.6 F7 A:B7F404 2.6 28.6 0.4 F1 A:B7F404 2.6 26.2 0.4 F1 A:B7F404 2.8 19.1 0.6 C4 A:B7F404 2.9 27.4 0.6 C1 A:B7F404 3.0 23.7 0.6 C1 A:B7F404 3.2 19.7 0.4 O7N A:NAI403 3.3 12.9 1.0 CE1 A:PHE93 3.3 13.3 1.0 F6 A:B7F404 3.4 24.1 0.4 CG2 A:ILE318 3.5 14.2 1.0 F2 A:B7F404 3.5 20.6 0.4 CD2 A:LEU116 3.7 30.7 1.0 C7N A:NAI403 3.7 12.6 1.0 F7 A:B7F404 3.7 27.7 0.6 F4 A:B7F404 3.7 28.6 0.6 CD1 A:ILE318 3.7 21.2 1.0 F5 A:B7F404 3.8 29.1 0.6 CZ A:PHE93 3.9 13.9 1.0 C3N A:NAI403 4.1 13.1 1.0 O1 A:B7F404 4.2 16.6 0.6 CD1 A:PHE93 4.2 14.1 1.0 O1 A:B7F404 4.3 17.7 0.4 N7N A:NAI403 4.4 12.0 1.0 CB A:ILE318 4.4 14.4 1.0 C4N A:NAI403 4.5 13.8 1.0 CG1 A:ILE318 4.5 17.3 1.0 C2N A:NAI403 4.7 13.4 1.0 CA A:ILE318 4.8 11.7 1.0 CG A:LEU116 4.9 26.3 1.0

B.V.Plapp, S.Ramaswamy. Alternative Binding Modes in Abortive Nadh and Alcohol Complexes of Horse Liver Alcohol Dehydrogenase To Be Published.