Bromine in PDB 4y14: Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)

All present enzymatic activity of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633):
3.1.3.48;

The structure of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633), PDB code: 4y14 was solved by M.S.Choy, C.Connors, R.Page, W.Peti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.35 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.167, 71.748, 88.010, 90.00, 94.30, 90.00
R / Rfree (%)	16.6 / 20.6

The structure of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Chlorine	(Cl)	5 atoms

The binding sites of Bromine atom in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) (pdb code 4y14). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633), PDB code: 4y14:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br407 b:36.5 occ:1.00 BR1 A:C0A407 0.0 36.5 1.0 C18 A:C0A407 1.9 22.8 1.0 C20 A:C0A407 2.8 16.0 1.0 F12 A:C0A407 2.9 18.8 1.0 C10 A:C0A407 2.9 18.1 1.0 C11 A:C0A407 3.4 22.3 1.0 OD2 A:ASP181 3.5 64.4 1.0 CG A:ASP181 3.5 44.9 1.0 O15 A:C0A407 3.5 19.8 1.0 CB A:SER216 3.7 17.1 1.0 OH A:TYR46 3.8 14.8 1.0 OD1 A:ASP181 3.8 47.0 1.0 OG A:SER216 3.9 18.9 1.0 CB A:ASP181 4.0 24.4 1.0 NH2 A:ARG221 4.0 15.3 1.0 O A:HOH709 4.1 38.0 1.0 C07 A:C0A407 4.1 17.3 1.0 P14 A:C0A407 4.1 18.2 1.0 CE2 A:PHE182 4.2 22.2 1.0 C09 A:C0A407 4.2 15.4 1.0 CZ A:TYR46 4.4 17.4 1.0 F13 A:C0A407 4.6 19.3 1.0 CZ A:PHE182 4.6 24.2 1.0 C08 A:C0A407 4.7 18.2 1.0 N A:ALA217 4.7 10.7 1.0 CD A:LYS120 4.7 38.3 1.0 CE2 A:TYR46 4.7 11.5 1.0 CD2 A:PHE182 4.8 19.3 1.0 CA A:SER216 4.9 13.4 1.0 CA A:ASP181 5.0 20.0 1.0 CB A:ALA217 5.0 11.3 1.0

Bromine binding site 2 out of 2 in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br404 b:37.1 occ:1.00 BR1 B:C0A404 0.0 37.1 1.0 C18 B:C0A404 1.9 28.3 1.0 C20 B:C0A404 2.8 21.6 1.0 F12 B:C0A404 2.9 19.6 1.0 C10 B:C0A404 2.9 18.2 1.0 C11 B:C0A404 3.4 19.4 1.0 O17 B:C0A404 3.6 20.0 1.0 O B:HOH731 3.6 47.4 1.0 CB B:ASP181 3.7 29.3 1.0 CB B:SER216 3.7 17.2 1.0 OD2 B:ASP181 3.8 44.7 1.0 OH B:TYR46 3.9 21.2 1.0 OG B:SER216 4.0 17.8 1.0 NH2 B:ARG221 4.1 16.3 1.0 P14 B:C0A404 4.1 19.1 1.0 C07 B:C0A404 4.2 20.8 1.0 CE2 B:PHE182 4.2 23.0 1.0 CG B:ASP181 4.2 43.9 1.0 C09 B:C0A404 4.2 14.6 1.0 CZ B:TYR46 4.5 19.9 1.0 F13 B:C0A404 4.6 21.1 1.0 CZ B:PHE182 4.6 28.6 1.0 C08 B:C0A404 4.7 16.8 1.0 CD B:LYS120 4.8 34.5 1.0 CE2 B:TYR46 4.8 16.6 1.0 N B:ALA217 4.8 12.9 1.0 CD2 B:PHE182 4.9 24.7 1.0 CA B:SER216 5.0 12.4 1.0

N.Krishnan, K.Krishnan, C.R.Connors, M.S.Choy, R.Page, W.Peti, L.Van Aelst, S.D.Shea, N.K.Tonks. PTP1B Inhibition Suggests A Therapeutic Strategy For Rett Syndrome. J.Clin.Invest. V. 125 3163 2015.
ISSN: ISSN 0021-9738
PubMed: 26214522
DOI: 10.1172/JCI80323