Bromine in PDB 7rde: Human Triose Phosphate Isomerase Q181P

All present enzymatic activity of Human Triose Phosphate Isomerase Q181P:
4.2.3.3; 5.3.1.1;

The structure of Human Triose Phosphate Isomerase Q181P, PDB code: 7rde was solved by A.P.Vandemark, J.Kowalski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.33 / 1.31
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.189, 77.822, 84.295, 90, 90, 90
R / Rfree (%)	13.7 / 16.2

The structure of Human Triose Phosphate Isomerase Q181P also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Bromine atom in the Human Triose Phosphate Isomerase Q181P (pdb code 7rde). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Human Triose Phosphate Isomerase Q181P, PDB code: 7rde:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Human Triose Phosphate Isomerase Q181P


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human Triose Phosphate Isomerase Q181P within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:12.1 occ:0.60 HE2 A:HIS95 2.5 12.7 1.0 HD22 A:ASN11 2.7 11.8 1.0 HG A:LEU230 3.0 13.9 1.0 HB3 A:ASN11 3.0 11.0 1.0 O A:HOH448 3.1 28.6 1.0 O A:HOH571 3.1 29.9 1.0 HE2 A:LYS13 3.2 14.7 1.0 HE3 A:LYS13 3.3 14.7 1.0 NE2 A:HIS95 3.4 10.6 1.0 HA2 A:GLY232 3.4 12.9 1.0 ND2 A:ASN11 3.5 9.8 1.0 HA3 A:GLY232 3.6 12.9 1.0 CE A:LYS13 3.6 12.3 1.0 HZ3 A:LYS13 3.7 17.6 1.0 CB A:ASN11 3.7 9.2 1.0 CA A:GLY232 3.8 10.8 1.0 HB2 A:ASN11 3.8 11.0 1.0 HD23 A:LEU230 3.8 16.0 1.0 N A:GLY232 3.9 10.6 1.0 CG A:LEU230 3.9 11.6 1.0 HD21 A:LEU230 3.9 16.0 1.0 HD21 A:ASN11 4.0 11.8 1.0 CG A:ASN11 4.1 8.9 1.0 CD2 A:LEU230 4.1 13.3 1.0 C A:VAL231 4.1 10.4 1.0 H A:GLY232 4.1 12.7 1.0 HD2 A:HIS95 4.2 12.3 1.0 O A:LEU230 4.2 11.2 1.0 CD2 A:HIS95 4.2 10.3 1.0 NZ A:LYS13 4.2 14.6 1.0 O A:VAL231 4.3 11.9 1.0 CE1 A:HIS95 4.4 10.3 1.0 HE1 A:HIS95 4.5 12.4 1.0 H A:GLY210 4.5 19.2 1.0 C A:LEU230 4.5 10.0 1.0 O A:HOH403 4.6 37.4 1.0 HB3 A:LEU230 4.6 12.1 1.0 O A:HOH481 4.6 17.2 1.0 HD11 A:LEU230 4.7 14.5 1.0 HZ2 A:LYS13 4.8 17.6 1.0 N A:VAL231 4.8 9.6 1.0 H A:ASN11 4.8 10.6 1.0 CB A:LEU230 4.8 10.1 1.0 CD1 A:LEU230 4.8 12.1 1.0 HZ1 A:LYS13 4.8 17.6 1.0 HD12 A:LEU230 4.8 14.5 1.0 OE2 A:GLU165 4.9 15.8 1.0 HG2 A:LYS13 4.9 11.9 1.0 HG3 A:LYS13 4.9 11.9 1.0 CA A:VAL231 5.0 9.4 1.0

Bromine binding site 2 out of 2 in the Human Triose Phosphate Isomerase Q181P


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Human Triose Phosphate Isomerase Q181P within 5.0Å range: probe atom residue distance (Å) B Occ B:Br302 b:20.1 occ:0.45 HE2 B:HIS95 2.5 15.1 1.0 HD22 B:ASN11 2.5 14.0 1.0 O B:HOH487 2.7 23.3 1.0 HB3 B:ASN11 2.9 12.8 1.0 O B:HOH454 3.0 28.9 1.0 HG B:LEU230 3.1 14.9 1.0 HE2 B:LYS13 3.2 17.3 1.0 HE3 B:LYS13 3.3 17.3 1.0 ND2 B:ASN11 3.3 11.7 1.0 NE2 B:HIS95 3.3 12.6 1.0 HA2 B:GLY232 3.3 16.2 1.0 CB B:ASN11 3.6 10.7 1.0 HB2 B:ASN11 3.6 12.8 1.0 CE B:LYS13 3.7 14.4 1.0 HA3 B:GLY232 3.7 16.2 1.0 HZ1 B:LYS13 3.8 18.2 1.0 CA B:GLY232 3.8 13.5 1.0 HD21 B:ASN11 3.9 14.0 1.0 HD23 B:LEU230 3.9 16.8 1.0 CG B:ASN11 3.9 10.9 1.0 N B:GLY232 3.9 12.7 1.0 CG B:LEU230 4.0 12.4 1.0 HD21 B:LEU230 4.0 16.8 1.0 HD2 B:HIS95 4.1 15.1 1.0 O B:LEU230 4.1 12.8 1.0 C B:VAL231 4.1 12.4 1.0 O B:VAL231 4.1 13.5 1.0 CD2 B:HIS95 4.1 12.6 1.0 CD2 B:LEU230 4.2 14.0 1.0 NZ B:LYS13 4.3 15.1 1.0 H B:GLY232 4.3 15.3 1.0 OE2 B:GLU165 4.3 31.8 1.0 CE1 B:HIS95 4.4 11.9 1.0 O B:HOH590 4.5 33.1 1.0 HE1 B:HIS95 4.5 14.3 1.0 C B:LEU230 4.5 11.1 1.0 HB3 B:LEU230 4.6 13.5 1.0 H B:ASN11 4.7 11.5 1.0 HG3 B:LYS13 4.8 13.7 1.0 HZ3 B:LYS13 4.8 18.2 1.0 HG2 B:LYS13 4.8 13.7 1.0 CB B:LEU230 4.8 11.2 1.0 HZ2 B:LYS13 4.9 18.2 1.0 HG1 A:THR75 4.9 13.5 1.0 HD11 B:LEU230 4.9 15.5 1.0 O B:GLY209 4.9 15.6 1.0 N B:VAL231 4.9 11.5 1.0 CA B:ASN11 4.9 10.3 1.0 CD1 B:LEU230 4.9 12.9 1.0 CD B:LYS13 5.0 12.9 1.0 O B:ASN11 5.0 11.2 1.0

A.P.Vandemark, S.L.Hrizo, S.L.Eicher, J.Kowalski, T.D.Myers, M.R.Pfeifer, K.N.Riley, D.D.Koeberl, M.J.Palladino. Itavastatin and Resveratrol Increase Triosephosphate Isomerase Protein in A Newly Identified Variant of Tpi Deficiency. Dis Model Mech V. 15 2022.
ISSN: ISSN 1754-8411
PubMed: 35315486
DOI: 10.1242/DMM.049261