Chlorine in PDB 1q6n: The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4

All present enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4:
3.1.3.48;

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4, PDB code: 1q6n was solved by G.Scapin, S.B.Patel, J.W.Becker, Q.Wang, C.Desponts, D.Waddleton, K.Skorey, W.Cromlish, C.Bayly, M.Therien, J.Y.Gauthier, C.S.Li, C.K.Lau, C.Ramachandran, B.P.Kennedy, E.Asante-Appiah, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.878, 88.409, 139.224, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4 also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Magnesium	(Mg)	4 atoms

The binding sites of Chlorine atom in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4 (pdb code 1q6n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4, PDB code: 1q6n:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl6001 b:26.8 occ:1.00 NH2 A:ARG754 3.2 19.9 1.0 NE2 A:GLN762 3.3 17.9 1.0 O B:HOH1315 3.3 32.6 1.0 NE A:ARG524 3.4 30.4 1.0 NH1 A:ARG754 3.5 17.0 1.0 CG A:ARG524 3.7 25.7 1.0 C2A A:P90801 3.7 25.6 1.0 OH A:TYR520 3.8 23.7 1.0 CZ A:ARG754 3.8 21.5 1.0 CA A:GLY759 4.0 23.0 1.0 CD A:ARG524 4.1 27.0 1.0 C1A A:P90801 4.2 23.5 1.0 NH2 A:ARG524 4.3 30.2 1.0 CZ A:ARG524 4.3 31.2 1.0 CD A:GLN762 4.5 22.3 1.0 O A:GLY759 4.6 23.6 1.0 CZ A:TYR520 4.7 21.8 1.0 O A:ILE761 4.7 20.1 1.0 C A:GLY759 4.7 23.3 1.0 CB A:ARG524 4.8 23.0 1.0 OE1 A:GLN762 4.8 20.6 1.0 C16 A:P90801 4.9 23.6 1.0 N A:GLY759 4.9 23.0 1.0 O A:HOH813 4.9 18.9 1.0

Chlorine binding site 2 out of 2 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl6002 b:26.2 occ:1.00 CD B:ARG1024 3.2 33.7 1.0 NH2 B:ARG1254 3.3 16.3 1.0 NH1 B:ARG1254 3.3 19.7 1.0 NH1 B:ARG1024 3.5 36.4 1.0 NE2 B:GLN1262 3.5 25.4 1.0 CZ B:ARG1254 3.7 19.0 1.0 C2A B:P901301 3.7 30.4 1.0 CA B:GLY1259 3.8 21.8 1.0 O B:HOH2050 3.9 28.0 1.0 CG B:ARG1024 4.0 31.3 1.0 OH B:TYR1020 4.1 22.5 1.0 NE B:ARG1024 4.1 37.6 1.0 CZ B:ARG1024 4.2 36.5 1.0 C1A B:P901301 4.4 29.8 1.0 O B:HOH2090 4.5 31.6 1.0 CB B:ARG1024 4.5 27.9 1.0 N B:GLY1259 4.6 22.6 1.0 C B:GLY1259 4.6 22.2 1.0 O B:GLY1259 4.6 22.7 1.0 CD B:GLN1262 4.7 23.4 1.0 C16 B:P901301 4.8 29.8 1.0 O B:ILE1261 4.8 22.4 1.0 O B:HOH1313 4.8 19.7 1.0 OE1 B:GLN1262 5.0 21.2 1.0

G.Scapin, S.B.Patel, J.W.Becker, Q.Wang, C.Desponts, D.Waddleton, K.Skorey, W.Cromlish, C.Bayly, M.Therien, J.Y.Gauthier, C.S.Li, C.K.Lau, C.Ramachandran, B.P.Kennedy, E.Asante-Appiah. The Structural Basis For the Selectivity of Benzotriazole Inhibitors of PTP1B Biochemistry V. 42 11451 2003.
ISSN: ISSN 0006-2960
PubMed: 14516196
DOI: 10.1021/BI035098J