Bromine in PDB 8tcv: Structure of PYCR1 Complexed with 4-Bromobenzene-1,3-Dicarboxylic Acid

All present enzymatic activity of Structure of PYCR1 Complexed with 4-Bromobenzene-1,3-Dicarboxylic Acid:
1.5.1.2;

The structure of Structure of PYCR1 Complexed with 4-Bromobenzene-1,3-Dicarboxylic Acid, PDB code: 8tcv was solved by J.J.Tanner, K.R.Meeks, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	91.56 / 1.74
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	110.656, 180.962, 88.225, 90, 106.42, 90
R / Rfree (%)	18.4 / 20.7

The binding sites of Bromine atom in the Structure of PYCR1 Complexed with 4-Bromobenzene-1,3-Dicarboxylic Acid (pdb code 8tcv). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Structure of PYCR1 Complexed with 4-Bromobenzene-1,3-Dicarboxylic Acid, PDB code: 8tcv:

Bromine binding site 1 out of 1 in the Structure of PYCR1 Complexed with 4-Bromobenzene-1,3-Dicarboxylic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of PYCR1 Complexed with 4-Bromobenzene-1,3-Dicarboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:34.7 occ:0.58 BR11 B:ZR0501 0.0 34.7 0.6 C10 B:ZR0501 1.9 31.2 0.6 C12 B:ZR0501 2.8 31.2 0.6 C06 B:ZR0501 2.9 30.5 0.6 O A:THR122 3.0 29.8 1.0 SD A:MET121 3.5 37.2 1.0 O B:HOH697 3.5 35.0 1.0 CA A:GLY175 3.7 27.0 1.0 O B:HOH710 3.8 39.6 1.0 O A:GLY175 3.8 26.2 1.0 C A:GLY175 4.0 26.6 1.0 C13 B:ZR0501 4.1 29.4 0.6 O A:HOH578 4.1 34.9 1.0 C A:THR122 4.1 27.8 1.0 C05 B:ZR0501 4.2 32.6 0.6 O1 B:SO4503 4.2 29.2 0.4 O A:HOH589 4.3 37.4 1.0 CA A:ASN123 4.3 25.3 1.0 CE A:MET121 4.5 35.4 1.0 C04 B:ZR0501 4.6 31.1 0.6 CB A:ASN123 4.7 25.0 1.0 N A:ASN123 4.7 22.7 1.0 N A:THR122 4.9 27.0 1.0

K.R.Meeks, J.Ji, M.V.Protopopov, O.O.Tarkhanova, Y.S.Moroz, J.J.Tanner. Novel Fragment Inhibitors of PYCR1 From Docking-Guided X-Ray Crystallography. J.Chem.Inf.Model. 2024.
ISSN: ESSN 1549-960X
PubMed: 38411104
DOI: 10.1021/ACS.JCIM.3C01879