Chlorine in PDB 7kh8: Human Lmptp in Complex with Inhibitor

All present enzymatic activity of Human Lmptp in Complex with Inhibitor:
3.1.3.2; 3.1.3.48;

The structure of Human Lmptp in Complex with Inhibitor, PDB code: 7kh8 was solved by S.M.Stanford, M.A.Diaz, R.J.Ardecky, J.Zou, T.Roosild, Z.J.Holmes, M.P.Hedrick, S.Rodiles, E.Santelli, T.D.Y.Chung, M.R.Jackson, N.Bottini, A.B.Pinkerton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.59 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.971, 58.96, 95.088, 90, 90, 90
R / Rfree (%)	12.5 / 16.1

The binding sites of Chlorine atom in the Human Lmptp in Complex with Inhibitor (pdb code 7kh8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Lmptp in Complex with Inhibitor, PDB code: 7kh8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human Lmptp in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Lmptp in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:17.8 occ:1.00 CLAI A:WE7201 0.0 17.8 1.0 CAE A:WE7201 1.7 15.0 1.0 CAF A:WE7201 2.6 19.0 1.0 CAD A:WE7201 2.7 14.7 1.0 CAG A:WE7201 3.0 14.3 1.0 O A:HOH410 3.1 19.6 0.5 O A:HOH344 3.5 35.2 1.0 CZ A:TYR49 3.7 41.4 1.0 CE1 A:TYR49 3.8 27.3 1.0 OH A:TYR49 3.8 66.7 1.0 N9 A:WE7201 3.9 12.4 1.0 CAA A:WE7201 4.0 19.7 1.0 CAZ A:WE7201 4.0 12.5 0.5 CAC A:WE7201 4.0 14.6 1.0 CE2 A:TYR49 4.2 22.4 1.0 N3 A:WE7201 4.2 13.1 1.0 CAZ A:WE7201 4.4 13.7 0.5 CD1 A:TYR49 4.4 21.1 1.0 C4 A:WE7201 4.4 12.1 1.0 CLAI B:WE7201 4.4 19.9 1.0 CAB A:WE7201 4.5 17.0 1.0 CAF B:WE7201 4.6 19.0 1.0 CD2 A:TYR49 4.7 17.6 1.0 OH A:TYR131 4.7 21.6 1.0 CG A:TYR49 4.8 16.1 1.0 CAY A:WE7201 4.9 12.1 0.5 CE2 A:TYR131 5.0 16.9 1.0

Chlorine binding site 2 out of 4 in the Human Lmptp in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Lmptp in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:15.2 occ:1.00 CLAJ A:WE7201 0.0 15.2 1.0 CAC A:WE7201 1.7 14.6 1.0 CAB A:WE7201 2.6 17.0 1.0 CAD A:WE7201 2.7 14.7 1.0 N3 A:WE7201 3.1 13.1 1.0 C2 A:WE7201 3.1 13.9 1.0 CAG A:WE7201 3.1 14.3 1.0 CA A:GLY14 3.6 11.4 1.0 CB A:TYR49 3.7 14.0 1.0 C4 A:WE7201 3.7 12.1 1.0 N1 A:WE7201 3.8 13.1 1.0 CG A:LEU13 3.9 11.8 1.0 CAA A:WE7201 3.9 19.7 1.0 CAE A:WE7201 4.0 15.0 1.0 CG A:GLU50 4.0 13.6 1.0 OG A:SER47 4.1 15.2 1.0 N A:GLY14 4.1 10.6 1.0 CG A:TYR49 4.1 16.1 1.0 CD2 A:TYR49 4.2 17.6 1.0 CB A:SER47 4.2 15.2 1.0 O A:LEU13 4.2 11.9 1.0 CD2 A:LEU13 4.2 13.5 1.0 C A:LEU13 4.3 9.8 1.0 C5 A:WE7201 4.4 11.8 1.0 OE2 A:GLU50 4.4 14.1 0.8 O A:HOH411 4.4 16.8 1.0 C6 A:WE7201 4.4 12.9 1.0 N9 A:WE7201 4.5 12.4 1.0 CAF A:WE7201 4.5 19.0 1.0 CD1 A:LEU13 4.6 12.2 1.0 CD A:GLU50 4.8 12.6 0.8 CA A:TYR49 4.9 14.9 1.0 CB A:LEU13 4.9 10.9 1.0 N A:GLU50 4.9 13.2 1.0 C A:GLY14 4.9 10.1 1.0

Chlorine binding site 3 out of 4 in the Human Lmptp in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Lmptp in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:19.9 occ:1.00 CLAI B:WE7201 0.0 19.9 1.0 CAE B:WE7201 1.7 17.6 1.0 CAF B:WE7201 2.6 19.0 1.0 CAD B:WE7201 2.7 16.1 1.0 CAG B:WE7201 3.1 15.3 1.0 O B:HOH503 3.2 25.2 1.0 O B:HOH322 3.5 34.7 1.0 CZ B:TYR49 3.7 31.5 1.0 OH B:TYR49 3.8 45.6 1.0 N9 B:WE7201 3.8 12.6 1.0 CAZ B:WE7201 3.9 14.4 0.5 CAA B:WE7201 3.9 19.7 1.0 CAC B:WE7201 4.0 16.1 1.0 CE2 B:TYR49 4.0 24.4 1.0 CE1 B:TYR49 4.1 30.8 1.0 CAZ B:WE7201 4.1 16.7 0.5 N3 B:WE7201 4.2 13.6 1.0 C4 B:WE7201 4.4 11.9 1.0 CAF A:WE7201 4.4 19.0 1.0 CLAI A:WE7201 4.4 17.8 1.0 CAB B:WE7201 4.4 17.6 1.0 CD2 B:TYR49 4.6 19.7 1.0 CD1 B:TYR49 4.6 24.0 1.0 OH B:TYR131 4.8 25.2 1.0 CG B:TYR49 4.9 17.5 1.0 CAY B:WE7201 4.9 11.3 0.5 CAZ A:WE7201 4.9 12.5 0.5 CE2 B:TYR131 5.0 18.7 1.0 C8 B:WE7201 5.0 12.1 1.0 CAE A:WE7201 5.0 15.0 1.0

Chlorine binding site 4 out of 4 in the Human Lmptp in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Lmptp in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:16.0 occ:1.00 CLAJ B:WE7201 0.0 16.0 1.0 CAC B:WE7201 1.7 16.1 1.0 CAB B:WE7201 2.6 17.6 1.0 CAD B:WE7201 2.7 16.1 1.0 N3 B:WE7201 3.1 13.6 1.0 CAG B:WE7201 3.1 15.3 1.0 C2 B:WE7201 3.2 15.0 1.0 CA B:GLY14 3.6 12.3 1.0 CB B:TYR49 3.7 16.4 1.0 C4 B:WE7201 3.7 11.9 1.0 N1 B:WE7201 3.9 14.3 1.0 CG B:GLU50 3.9 15.4 1.0 CAA B:WE7201 3.9 19.7 1.0 CG B:LEU13 3.9 12.2 1.0 CAE B:WE7201 4.0 17.6 1.0 N B:GLY14 4.1 10.6 1.0 CD2 B:TYR49 4.1 19.7 1.0 CG B:TYR49 4.2 17.5 1.0 CD2 B:LEU13 4.2 13.2 1.0 OG B:SER47 4.3 16.6 1.0 O B:LEU13 4.3 11.7 1.0 C B:LEU13 4.3 11.2 1.0 OE2 B:GLU50 4.4 18.0 1.0 CB B:SER47 4.4 15.2 1.0 C5 B:WE7201 4.4 12.0 1.0 N9 B:WE7201 4.4 12.6 1.0 C6 B:WE7201 4.5 12.8 1.0 O B:HOH393 4.5 18.4 1.0 CAF B:WE7201 4.5 19.0 1.0 CD B:GLU50 4.7 17.9 1.0 CD1 B:LEU13 4.7 13.1 1.0 CA B:TYR49 4.9 16.0 1.0 C B:GLY14 4.9 11.9 1.0 N B:GLU50 4.9 14.5 1.0 CB B:LEU13 4.9 11.7 1.0

S.M.Stanford, M.A.Diaz, R.J.Ardecky, J.Zou, T.Roosild, Z.J.Holmes, T.P.Nguyen, M.P.Hedrick, S.Rodiles, A.Guan, S.Grotegut, E.Santelli, T.D.Y.Chung, M.R.Jackson, N.Bottini, A.B.Pinkerton. Discovery of Orally Bioavailable Purine-Based Inhibitors of the Low-Molecular-Weight Protein Tyrosine Phosphatase. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33914534
DOI: 10.1021/ACS.JMEDCHEM.0C02126