Bromine in PDB 7jqa: Eqadh-Nadh-4-Bromobenzyl Alcohol, P21

All present enzymatic activity of Eqadh-Nadh-4-Bromobenzyl Alcohol, P21:
1.1.1.1;

The structure of Eqadh-Nadh-4-Bromobenzyl Alcohol, P21, PDB code: 7jqa 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)	19.91 / 1.53
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.050, 180.140, 86.660, 90.00, 105.96, 90.00
R / Rfree (%)	14.8 / 22.1

The structure of Eqadh-Nadh-4-Bromobenzyl Alcohol, P21 also contains other interesting chemical elements:

Zinc

(Zn)

8 atoms

The binding sites of Bromine atom in the Eqadh-Nadh-4-Bromobenzyl Alcohol, P21 (pdb code 7jqa). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Eqadh-Nadh-4-Bromobenzyl Alcohol, P21, PDB code: 7jqa:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Eqadh-Nadh-4-Bromobenzyl Alcohol, P21


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Eqadh-Nadh-4-Bromobenzyl Alcohol, P21 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:44.6 occ:1.00 BR4 A:BRB404 0.0 44.6 1.0 C4 A:BRB404 1.9 24.6 1.0 C5 A:BRB404 2.8 20.2 1.0 C3 A:BRB404 2.9 20.4 1.0 O A:HOH747 3.3 33.8 1.0 CD2 B:LEU309 3.4 25.5 1.0 CG2 A:VAL294 3.8 20.4 1.0 CD2 A:LEU116 3.9 33.7 1.0 CE B:MET306 4.0 19.6 1.0 C6 A:BRB404 4.1 20.2 1.0 CD1 A:ILE318 4.1 18.0 1.0 SD B:MET306 4.1 29.8 1.0 C2 A:BRB404 4.2 18.5 1.0 CG1 A:VAL294 4.3 22.6 1.0 C1 A:BRB404 4.7 18.1 1.0 CB A:VAL294 4.7 17.9 1.0 CG B:LEU309 4.7 23.5 1.0 CD1 A:LEU57 4.7 21.9 1.0 CG A:LEU116 4.8 30.3 1.0

Bromine binding site 2 out of 4 in the Eqadh-Nadh-4-Bromobenzyl Alcohol, P21


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Eqadh-Nadh-4-Bromobenzyl Alcohol, P21 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br404 b:56.5 occ:1.00 BR4 B:BRB404 0.0 56.5 1.0 C4 B:BRB404 1.9 24.0 1.0 C3 B:BRB404 2.8 18.7 1.0 C5 B:BRB404 2.8 22.4 1.0 CD2 A:LEU309 3.6 31.4 1.0 O B:HOH751 3.6 33.4 1.0 CD2 B:LEU116 3.8 34.9 1.0 CE A:MET306 4.0 25.5 1.0 CG2 B:VAL294 4.0 23.8 1.0 C6 B:BRB404 4.1 23.7 1.0 C2 B:BRB404 4.1 19.0 1.0 CD1 B:ILE318 4.1 21.7 1.0 CG1 B:VAL294 4.2 23.7 1.0 SD A:MET306 4.3 30.7 1.0 C1 B:BRB404 4.6 20.7 1.0 CB B:VAL294 4.7 19.9 1.0 CD1 B:LEU57 4.8 20.3 1.0 O B:HOH561 4.8 32.4 1.0 CG B:LEU116 4.8 30.1 1.0 CG A:LEU309 4.9 23.3 1.0

Bromine binding site 3 out of 4 in the Eqadh-Nadh-4-Bromobenzyl Alcohol, P21


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Eqadh-Nadh-4-Bromobenzyl Alcohol, P21 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br404 b:46.9 occ:1.00 BR4 C:BRB404 0.0 46.9 1.0 C4 C:BRB404 1.9 27.1 1.0 C3 C:BRB404 2.9 22.4 1.0 C5 C:BRB404 2.9 24.3 1.0 CD2 D:LEU309 3.3 28.9 1.0 O C:HOH781 3.4 37.0 1.0 CG2 C:VAL294 3.9 20.8 1.0 CD2 C:LEU116 4.0 43.3 1.0 CD1 C:ILE318 4.0 19.2 1.0 SD D:MET306 4.0 31.6 1.0 CE D:MET306 4.1 24.6 1.0 C2 C:BRB404 4.2 19.1 1.0 C6 C:BRB404 4.2 22.8 1.0 CG1 C:VAL294 4.2 19.5 1.0 CG D:LEU309 4.6 25.1 1.0 CB C:VAL294 4.7 19.0 1.0 C1 C:BRB404 4.7 21.4 1.0 CD1 C:LEU57 4.9 21.9 1.0 CG C:LEU116 4.9 34.5 1.0

Bromine binding site 4 out of 4 in the Eqadh-Nadh-4-Bromobenzyl Alcohol, P21


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Eqadh-Nadh-4-Bromobenzyl Alcohol, P21 within 5.0Å range: probe atom residue distance (Å) B Occ D:Br404 b:55.9 occ:1.00 BR4 D:BRB404 0.0 55.9 1.0 C4 D:BRB404 1.9 26.5 1.0 C3 D:BRB404 2.8 21.5 1.0 C5 D:BRB404 2.9 26.9 1.0 O D:HOH742 3.4 31.8 1.0 CD2 C:LEU309 3.6 22.8 1.0 CD1 D:LEU116 3.7 39.0 1.0 CG2 D:VAL294 4.0 22.6 1.0 CE C:MET306 4.1 21.0 1.0 C2 D:BRB404 4.1 19.6 1.0 C6 D:BRB404 4.2 25.9 1.0 CG1 D:VAL294 4.2 20.6 1.0 SD C:MET306 4.2 26.0 1.0 CD1 D:ILE318 4.2 23.4 1.0 O D:HOH639 4.5 25.7 1.0 C1 D:BRB404 4.6 22.3 1.0 CD1 D:LEU57 4.7 25.0 1.0 CB D:VAL294 4.7 19.8 1.0 CB D:LEU116 4.9 22.4 1.0 CG D:LEU116 4.9 32.8 1.0 CG C:LEU309 5.0 21.0 1.0

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