Bromine in PDB 7efx: Crystal Structure of Human PIN1 Complexed with Covalent Inhibitor

All present enzymatic activity of Crystal Structure of Human PIN1 Complexed with Covalent Inhibitor:
5.2.1.8;

The structure of Crystal Structure of Human PIN1 Complexed with Covalent Inhibitor, PDB code: 7efx was solved by L.Liu, J.Li, R.Zhu, Y.Pei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.97 / 2.41
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.17, 68.17, 79.493, 90, 90, 120
R / Rfree (%)	22.3 / 27.6

The binding sites of Bromine atom in the Crystal Structure of Human PIN1 Complexed with Covalent Inhibitor (pdb code 7efx). 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 Crystal Structure of Human PIN1 Complexed with Covalent Inhibitor, PDB code: 7efx:

Bromine binding site 1 out of 1 in the Crystal Structure of Human PIN1 Complexed with Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human PIN1 Complexed with Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:158.9 occ:1.00 BR1 A:J3X201 0.0 158.9 1.0 C3 A:J3X201 1.9 131.9 1.0 O1 A:J3X201 2.9 112.4 1.0 C4 A:J3X201 3.0 131.4 1.0 C2 A:J3X201 4.1 100.9 1.0 C1 A:J3X201 4.1 113.8 1.0 SD A:MET130 4.4 39.4 1.0 O A:GLN129 4.8 39.9 1.0

L.Liu, R.Zhu, J.Li, Y.Pei, S.Wang, P.Xu, M.Wang, Y.Wen, H.Zhang, D.Du, H.Ding, H.Jiang, K.Chen, B.Zhou, L.Yu, C.Luo. Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase Nima-Interacting-1 (PIN1). J.Med.Chem. V. 65 2174 2022.
ISSN: ISSN 0022-2623
PubMed: 35089030
DOI: 10.1021/ACS.JMEDCHEM.1C01686