Chlorine in PDB 7mna: PTP1B 1-284 F225Y-R199N in Complex with TCS401

All present enzymatic activity of PTP1B 1-284 F225Y-R199N in Complex with TCS401:
3.1.3.48;

The structure of PTP1B 1-284 F225Y-R199N in Complex with TCS401, PDB code: 7mna was solved by K.R.Torgeson, R.Page, W.Peti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.11 / 1.47
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.004, 88.004, 72.282, 90, 90, 120
R / Rfree (%)	17 / 19.4

The binding sites of Chlorine atom in the PTP1B 1-284 F225Y-R199N in Complex with TCS401 (pdb code 7mna). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the PTP1B 1-284 F225Y-R199N in Complex with TCS401, PDB code: 7mna:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the PTP1B 1-284 F225Y-R199N in Complex with TCS401


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PTP1B 1-284 F225Y-R199N in Complex with TCS401 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:25.8 occ:1.00 N A:LYS39 3.3 18.3 1.0 CD A:PRO38 3.5 18.4 1.0 CG A:LYS39 3.6 22.4 1.0 CB A:LYS39 3.7 17.9 1.0 N A:PRO38 3.8 17.2 1.0 CB A:LEU37 3.9 17.7 1.0 CB A:PRO38 4.1 18.6 1.0 CA A:LYS39 4.1 18.3 1.0 CG A:PRO38 4.1 19.7 1.0 CD A:LYS39 4.2 33.5 1.0 C A:PRO38 4.2 16.2 1.0 CA A:PRO38 4.2 17.3 1.0 C A:LEU37 4.3 17.8 1.0 CD2 A:LEU37 4.4 20.2 1.0 CA A:LEU37 4.5 15.5 1.0 CE A:LYS39 4.6 39.2 1.0 CG A:LEU37 4.6 16.8 1.0 CD1 A:LEU37 4.8 19.8 1.0

Chlorine binding site 2 out of 4 in the PTP1B 1-284 F225Y-R199N in Complex with TCS401


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of PTP1B 1-284 F225Y-R199N in Complex with TCS401 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:21.8 occ:1.00 O A:HOH486 3.0 21.3 1.0 N A:VAL113 3.3 16.9 1.0 CE1 A:HIS175 3.6 17.7 1.0 O A:HOH569 3.6 26.9 1.0 CA A:ARG112 3.7 18.6 1.0 CG2 A:VAL113 3.7 21.1 1.0 CB A:ARG112 3.8 19.2 1.0 CG1 A:VAL113 3.9 19.5 1.0 O A:HOH565 3.9 33.9 1.0 C A:ARG112 4.0 20.1 1.0 CG A:ARG112 4.0 24.1 1.0 NE2 A:HIS175 4.1 17.7 1.0 CB A:VAL113 4.1 17.1 1.0 CA A:VAL113 4.3 17.6 1.0 CH2 A:TRP125 4.3 15.0 1.0 O A:HOH587 4.3 32.4 1.0 CE A:MET109 4.6 14.5 1.0 O A:HOH589 4.6 24.7 1.0 ND1 A:HIS175 4.7 16.3 1.0 CZ2 A:TRP125 4.8 15.9 1.0 O A:ASN111 4.8 15.0 1.0 N A:ARG112 5.0 18.4 1.0

Chlorine binding site 3 out of 4 in the PTP1B 1-284 F225Y-R199N in Complex with TCS401


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of PTP1B 1-284 F225Y-R199N in Complex with TCS401 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:25.0 occ:1.00 NE A:ARG24 3.2 33.9 1.0 NH1 A:ARG254 3.2 17.7 1.0 NH2 A:ARG254 3.4 18.3 1.0 NE2 A:GLN262 3.5 17.4 1.0 CA A:GLY259 3.7 14.6 1.0 O A:HOH584 3.7 30.0 1.0 CZ A:ARG254 3.7 19.0 1.0 O A:HOH556 3.7 28.9 1.0 CG A:ARG24 3.8 21.6 1.0 CD A:ARG24 3.8 24.0 1.0 OH A:TYR20 4.0 18.1 1.0 CZ A:ARG24 4.2 37.4 1.0 NH2 A:ARG24 4.3 42.2 1.0 C A:GLY259 4.4 16.2 1.0 O A:GLY259 4.4 15.7 1.0 N A:GLY259 4.6 13.6 1.0 O A:ILE261 4.7 15.4 1.0 CB A:ARG24 4.7 22.9 1.0 CD A:GLN262 4.7 17.2 1.0 O A:HOH510 4.8 16.3 1.0 CZ A:TYR20 5.0 20.1 1.0 NE A:ARG254 5.0 15.0 1.0

Chlorine binding site 4 out of 4 in the PTP1B 1-284 F225Y-R199N in Complex with TCS401


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of PTP1B 1-284 F225Y-R199N in Complex with TCS401 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:29.2 occ:1.00 O A:ASN64 2.7 16.1 1.0 O A:HOH419 2.8 25.6 1.0 O A:HOH583 2.9 34.9 1.0 NH1 A:ARG43 3.1 12.8 1.0 NH2 A:ARG43 3.1 13.6 1.0 O A:HOH426 3.5 30.1 1.0 CZ A:ARG43 3.5 12.9 1.0 C A:ASN64 3.7 13.9 1.0 NE2 A:HIS94 3.7 13.5 1.0 O A:HOH404 3.8 29.0 1.0 O A:HOH516 3.9 29.8 1.0 CB A:ASN64 3.9 16.1 1.0 CD2 A:HIS94 3.9 11.8 1.0 CD1 A:LEU59 4.1 13.3 1.0 CA A:ASN64 4.1 14.7 1.0 N A:ASN64 4.1 19.9 1.0 CE1 A:HIS94 4.5 10.5 1.0 CG A:ASN64 4.8 14.2 1.0 CG A:HIS94 4.8 10.9 1.0 NE A:ARG43 4.9 13.5 1.0 N A:ASP65 4.9 12.7 1.0

K.R.Torgeson, M.W.Clarkson, D.Granata, K.Lindorff-Larsen, R.Page, W.Peti. Conserved Conformational Dynamics Determine Enzyme Activity. Sci Adv V. 8 O5546 2022.
ISSN: ESSN 2375-2548
PubMed: 35921420
DOI: 10.1126/SCIADV.ABO5546