Bromine in PDB 6b8z: Multiconformer Model of Wt PTP1B with BB3 at 273 K

All present enzymatic activity of Multiconformer Model of Wt PTP1B with BB3 at 273 K:
3.1.3.48;

The structure of Multiconformer Model of Wt PTP1B with BB3 at 273 K, PDB code: 6b8z was solved by D.A.Keedy, Z.B.Hill, J.T.Biel, E.Kang, T.J.Rettenmaier, J.Brandao-Neto, F.Von Delft, J.A.Wells, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.83 / 1.80
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.650, 89.650, 106.390, 90.00, 90.00, 120.00
R / Rfree (%)	16.9 / 19.9

The binding sites of Bromine atom in the Multiconformer Model of Wt PTP1B with BB3 at 273 K (pdb code 6b8z). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Multiconformer Model of Wt PTP1B with BB3 at 273 K, PDB code: 6b8z:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Multiconformer Model of Wt PTP1B with BB3 at 273 K


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Multiconformer Model of Wt PTP1B with BB3 at 273 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:44.2 occ:0.46 BR26 A:FRJ301 0.0 44.2 0.5 BR26 A:FRJ301 1.1 42.0 0.5 C20 A:FRJ301 1.6 38.8 0.5 C20 A:FRJ301 1.9 34.2 0.5 C21 A:FRJ301 2.1 34.4 0.5 O25 A:FRJ301 2.1 34.8 0.5 H25 A:FRJ301 2.8 41.7 0.5 C19 A:FRJ301 2.8 33.0 0.5 C21 A:FRJ301 2.9 35.3 0.5 C19 A:FRJ301 2.9 34.5 0.5 H19 A:FRJ301 2.9 41.4 0.5 H142 A:FRJ301 3.0 46.4 0.5 O25 A:FRJ301 3.1 39.6 0.5 H19 A:FRJ301 3.2 39.6 0.5 HE2 A:PHE280 3.3 52.0 1.0 C22 A:FRJ301 3.4 38.2 0.5 H25 A:FRJ301 3.7 47.6 0.5 HD1 A:PHE196 3.8 43.5 1.0 C14 A:FRJ301 3.9 38.7 0.5 C11 A:FRJ301 3.9 34.2 0.5 H141 A:FRJ301 4.0 46.4 0.5 OD2 A:ASP284 4.1 76.3 1.0 CE2 A:PHE280 4.1 43.3 1.0 C23 A:FRJ301 4.2 34.8 0.5 CD1 A:PHE196 4.2 36.3 1.0 HD13 A:ILE281 4.2 62.1 1.0 C11 A:FRJ301 4.2 35.9 0.5 C22 A:FRJ301 4.2 31.7 0.5 H132 A:FRJ301 4.2 39.6 0.5 H142 A:FRJ301 4.2 39.9 0.5 HE1 A:PHE196 4.2 40.8 1.0 HD11 A:ILE281 4.2 62.1 1.0 HD2 A:PHE280 4.3 47.3 1.0 CE1 A:PHE196 4.4 34.0 1.0 H132 A:FRJ301 4.4 37.2 0.5 H143 A:FRJ301 4.5 46.4 0.5 CD1 A:ILE281 4.5 51.7 1.0 HD12 A:ILE281 4.6 62.1 1.0 C13 A:FRJ301 4.6 33.0 0.5 CD2 A:PHE280 4.6 39.4 1.0 OD1 A:ASP284 4.6 58.6 1.0 CG A:ASP284 4.7 75.2 1.0 C23 A:FRJ301 4.7 33.7 0.5 BR24 A:FRJ301 4.8 40.7 0.5 O A:HOH424 4.8 69.7 1.0 HB3 A:PHE196 4.9 38.8 1.0 CG A:PHE196 5.0 31.1 1.0

Bromine binding site 2 out of 4 in the Multiconformer Model of Wt PTP1B with BB3 at 273 K


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Multiconformer Model of Wt PTP1B with BB3 at 273 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:42.0 occ:0.54 BR26 A:FRJ301 0.0 42.0 0.5 BR26 A:FRJ301 1.1 44.2 0.5 C20 A:FRJ301 1.9 38.8 0.5 H142 A:FRJ301 2.3 46.4 0.5 C20 A:FRJ301 2.6 34.2 0.5 C19 A:FRJ301 2.8 33.0 0.5 C21 A:FRJ301 2.9 34.4 0.5 H19 A:FRJ301 2.9 39.6 0.5 H19 A:FRJ301 2.9 41.4 0.5 HE2 A:PHE280 3.1 52.0 1.0 HD13 A:ILE281 3.1 62.1 1.0 O25 A:FRJ301 3.1 34.8 0.5 C14 A:FRJ301 3.1 38.7 0.5 C19 A:FRJ301 3.2 34.5 0.5 H141 A:FRJ301 3.2 46.4 0.5 HD11 A:ILE281 3.2 62.1 1.0 H142 A:FRJ301 3.3 39.9 0.5 CD1 A:ILE281 3.5 51.7 1.0 HD2 A:PHE280 3.5 47.3 1.0 HD12 A:ILE281 3.6 62.1 1.0 H143 A:FRJ301 3.7 46.4 0.5 OD2 A:ASP284 3.7 76.3 1.0 H25 A:FRJ301 3.7 41.7 0.5 C21 A:FRJ301 3.8 35.3 0.5 CE2 A:PHE280 3.8 43.3 1.0 HE1 A:PHE196 3.9 40.8 1.0 H132 A:FRJ301 4.0 39.6 0.5 CD2 A:PHE280 4.0 39.4 1.0 HD1 A:PHE196 4.0 43.5 1.0 H132 A:FRJ301 4.0 37.2 0.5 O25 A:FRJ301 4.1 39.6 0.5 C11 A:FRJ301 4.1 34.2 0.5 CE1 A:PHE196 4.2 34.0 1.0 C22 A:FRJ301 4.2 38.2 0.5 C13 A:FRJ301 4.2 33.0 0.5 C14 A:FRJ301 4.2 33.3 0.5 CD1 A:PHE196 4.2 36.3 1.0 CG A:ASP284 4.3 75.2 1.0 H141 A:FRJ301 4.5 39.9 0.5 OD1 A:ASP284 4.5 58.6 1.0 C11 A:FRJ301 4.5 35.9 0.5 C13 A:FRJ301 4.6 31.0 0.5 H25 A:FRJ301 4.6 47.6 0.5 C23 A:FRJ301 4.7 34.8 0.5 HA A:ILE281 4.8 70.8 1.0 H131 A:FRJ301 4.9 39.6 0.5 H143 A:FRJ301 4.9 39.9 0.5 CG1 A:ILE281 4.9 51.4 1.0 C8 A:FRJ301 5.0 30.6 0.5 C22 A:FRJ301 5.0 31.7 0.5 CZ A:PHE196 5.0 35.0 1.0 CZ A:PHE280 5.0 47.3 1.0

Bromine binding site 3 out of 4 in the Multiconformer Model of Wt PTP1B with BB3 at 273 K


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Multiconformer Model of Wt PTP1B with BB3 at 273 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:40.1 occ:0.46 BR24 A:FRJ301 0.0 40.1 0.5 BR24 A:FRJ301 0.9 40.7 0.5 C22 A:FRJ301 1.9 31.7 0.5 C22 A:FRJ301 2.7 38.2 0.5 H25 A:FRJ301 2.7 47.6 0.5 HZ3 A:LYS197 2.7 90.3 1.0 HE2 A:LYS197 2.8 73.8 1.0 HD3 A:LYS197 2.9 55.1 1.0 C21 A:FRJ301 2.9 35.3 0.5 C23 A:FRJ301 2.9 33.7 0.5 H23 A:FRJ301 3.0 40.5 0.5 O25 A:FRJ301 3.0 39.6 0.5 H23 A:FRJ301 3.2 41.8 0.5 HB3 A:PHE196 3.3 38.8 1.0 CE A:LYS197 3.3 61.5 1.0 NZ A:LYS197 3.4 75.2 1.0 OE1 A:GLU200 3.4 37.2 0.5 C23 A:FRJ301 3.4 34.8 0.5 CD A:LYS197 3.5 45.9 1.0 CD A:GLU200 3.5 41.6 0.5 HG2 A:LYS197 3.5 48.5 1.0 OE2 A:GLU200 3.5 43.4 0.5 H25 A:FRJ301 3.5 41.7 0.5 O A:HOH451 3.7 41.5 1.0 C21 A:FRJ301 3.7 34.4 0.5 HZ1 A:LYS197 3.8 90.3 1.0 HA A:LYS197 3.8 34.2 1.0 O25 A:FRJ301 3.9 34.8 0.5 C A:PHE196 3.9 30.2 1.0 O A:PHE196 4.0 30.8 1.0 CG A:LYS197 4.0 40.4 1.0 HG3 A:GLU200 4.0 46.7 0.5 N A:LYS197 4.0 27.9 1.0 CB A:PHE196 4.1 32.3 1.0 HB2 A:PHE196 4.1 38.8 1.0 HZ2 A:LYS197 4.1 90.3 1.0 C20 A:FRJ301 4.2 34.2 0.5 OE1 A:GLU200 4.2 38.8 0.5 C11 A:FRJ301 4.2 35.9 0.5 HE3 A:LYS197 4.3 73.8 1.0 CG A:GLU200 4.3 38.9 0.5 HD2 A:LYS197 4.3 55.1 1.0 HG2 A:GLU200 4.3 46.0 0.5 H A:LYS197 4.3 33.5 1.0 CA A:LYS197 4.3 28.5 1.0 HB3 A:GLU200 4.4 44.6 0.5 CD A:GLU200 4.5 40.0 0.5 HB2 A:GLU200 4.5 42.5 0.5 CA A:PHE196 4.6 28.8 1.0 O A:ASN193 4.6 33.3 1.0 HD21 A:ASN193 4.7 49.2 1.0 C19 A:FRJ301 4.7 34.5 0.5 C11 A:FRJ301 4.7 34.2 0.5 HG3 A:LYS197 4.8 48.5 1.0 CB A:LYS197 4.8 32.9 1.0 CG A:GLU200 4.8 38.3 0.5 ND2 A:ASN193 4.9 41.0 1.0 HD1 A:PHE196 5.0 43.5 1.0 C20 A:FRJ301 5.0 38.8 0.5 CB A:GLU200 5.0 35.4 0.5

Bromine binding site 4 out of 4 in the Multiconformer Model of Wt PTP1B with BB3 at 273 K


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Multiconformer Model of Wt PTP1B with BB3 at 273 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:40.7 occ:0.54 BR24 A:FRJ301 0.0 40.7 0.5 BR24 A:FRJ301 0.9 40.1 0.5 C22 A:FRJ301 1.2 31.7 0.5 C22 A:FRJ301 1.9 38.2 0.5 C21 A:FRJ301 2.0 35.3 0.5 H25 A:FRJ301 2.1 47.6 0.5 O25 A:FRJ301 2.2 39.6 0.5 C23 A:FRJ301 2.5 33.7 0.5 H25 A:FRJ301 2.8 41.7 0.5 C23 A:FRJ301 2.8 34.8 0.5 H23 A:FRJ301 2.8 40.5 0.5 C21 A:FRJ301 2.8 34.4 0.5 H23 A:FRJ301 2.9 41.8 0.5 O25 A:FRJ301 3.0 34.8 0.5 HB3 A:PHE196 3.1 38.8 1.0 C20 A:FRJ301 3.3 34.2 0.5 HZ3 A:LYS197 3.4 90.3 1.0 O A:HOH451 3.5 41.5 1.0 HE2 A:LYS197 3.5 73.8 1.0 OE2 A:GLU200 3.6 43.4 0.5 C11 A:FRJ301 3.6 35.9 0.5 HD3 A:LYS197 3.8 55.1 1.0 CD A:GLU200 3.8 41.6 0.5 CB A:PHE196 3.9 32.3 1.0 C19 A:FRJ301 3.9 34.5 0.5 HB2 A:PHE196 3.9 38.8 1.0 OE1 A:GLU200 4.0 37.2 0.5 NZ A:LYS197 4.0 75.2 1.0 C11 A:FRJ301 4.1 34.2 0.5 CE A:LYS197 4.1 61.5 1.0 C20 A:FRJ301 4.1 38.8 0.5 HG3 A:GLU200 4.2 46.7 0.5 HG2 A:LYS197 4.2 48.5 1.0 HZ1 A:LYS197 4.3 90.3 1.0 C A:PHE196 4.3 30.2 1.0 O A:PHE196 4.3 30.8 1.0 CD A:LYS197 4.4 45.9 1.0 HD1 A:PHE196 4.5 43.5 1.0 HA A:LYS197 4.5 34.2 1.0 CG A:GLU200 4.6 38.9 0.5 OE1 A:GLU200 4.6 38.8 0.5 N A:LYS197 4.6 27.9 1.0 C19 A:FRJ301 4.6 33.0 0.5 HB3 A:GLU200 4.7 44.6 0.5 CA A:PHE196 4.7 28.8 1.0 HZ2 A:LYS197 4.8 90.3 1.0 BR26 A:FRJ301 4.8 44.2 0.5 CG A:LYS197 4.8 40.4 1.0 H19 A:FRJ301 4.8 41.4 0.5 HD21 A:ASN193 4.9 49.2 1.0 H A:LYS197 4.9 33.5 1.0 CG A:PHE196 4.9 31.1 1.0 C10 A:FRJ301 5.0 35.2 0.5 HG2 A:GLU200 5.0 46.0 0.5

D.A.Keedy, Z.B.Hill, J.T.Biel, E.Kang, T.J.Rettenmaier, J.Brandao-Neto, N.M.Pearce, F.Von Delft, J.A.Wells, J.S.Fraser. An Expanded Allosteric Network in PTP1B By Multitemperature Crystallography, Fragment Screening, and Covalent Tethering. Elife V. 7 2018.
ISSN: ESSN 2050-084X
PubMed: 29877794
DOI: 10.7554/ELIFE.36307