Chlorine in PDB 8u5m: Structure of Sts-1 Hp Domain with Rebamipide

The structure of Structure of Sts-1 Hp Domain with Rebamipide, PDB code: 8u5m was solved by F.Azia, R.Dey, J.B.French, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	73.55 / 2.46
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	82.65, 122.274, 99.588, 90, 112.41, 90
R / Rfree (%)	22.9 / 27.4

The binding sites of Chlorine atom in the Structure of Sts-1 Hp Domain with Rebamipide (pdb code 8u5m). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Sts-1 Hp Domain with Rebamipide, PDB code: 8u5m:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of Sts-1 Hp Domain with Rebamipide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Sts-1 Hp Domain with Rebamipide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:68.8 occ:1.00 CL01 A:VJX701 0.0 68.8 1.0 C26 A:VJX701 1.8 67.1 1.0 C24 A:VJX701 2.8 65.3 1.0 C25 A:VJX701 2.8 64.6 1.0 OD2 A:ASP385 3.5 47.2 1.0 CG A:ASP385 3.8 47.6 1.0 O A:ASP385 3.9 52.0 1.0 CB A:ASP385 4.0 48.5 1.0 C22 A:VJX701 4.1 62.6 1.0 C23 A:VJX701 4.1 62.9 1.0 NH2 A:ARG383 4.3 40.8 1.0 CA A:LYS390 4.6 69.8 1.0 OD1 A:ASP385 4.6 46.9 1.0 C A:ASP385 4.6 50.0 1.0 C21 A:VJX701 4.6 60.8 1.0 CB A:LYS390 4.7 70.6 1.0 CA A:ASP385 4.9 48.9 1.0

Chlorine binding site 2 out of 3 in the Structure of Sts-1 Hp Domain with Rebamipide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Sts-1 Hp Domain with Rebamipide within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl701 b:75.6 occ:1.00 CL01 C:VJX701 0.0 75.6 1.0 C26 C:VJX701 1.8 72.4 1.0 C24 C:VJX701 2.8 73.1 1.0 C25 C:VJX701 2.8 72.3 1.0 OD2 C:ASP385 3.6 46.6 1.0 O C:ASP385 4.0 52.3 1.0 CG C:ASP385 4.0 48.5 1.0 CB C:ASP385 4.0 48.5 1.0 C22 C:VJX701 4.1 72.3 1.0 C23 C:VJX701 4.1 72.5 1.0 CA C:LYS390 4.3 62.7 1.0 CB C:LYS390 4.5 63.7 1.0 C C:ASP385 4.6 49.0 1.0 C21 C:VJX701 4.7 71.8 1.0 NH2 C:ARG383 4.8 46.7 1.0 N C:LYS390 4.8 60.6 1.0 OD1 C:ASP385 4.8 51.5 1.0 CA C:ASP385 4.9 49.6 1.0

Chlorine binding site 3 out of 3 in the Structure of Sts-1 Hp Domain with Rebamipide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Sts-1 Hp Domain with Rebamipide within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl701 b:82.3 occ:1.00 CL01 D:VJX701 0.0 82.3 1.0 C26 D:VJX701 1.8 78.0 1.0 C25 D:VJX701 2.8 77.5 1.0 C24 D:VJX701 2.8 77.2 1.0 OD2 D:ASP385 3.7 53.5 1.0 CA D:LYS390 3.9 57.9 1.0 O D:ASP385 4.1 55.0 1.0 C23 D:VJX701 4.1 76.8 1.0 CB D:ASP385 4.1 52.1 1.0 C22 D:VJX701 4.1 76.2 1.0 CB D:LYS390 4.1 58.4 1.0 CG D:ASP385 4.1 52.7 1.0 N D:LYS390 4.5 55.1 1.0 C21 D:VJX701 4.7 75.9 1.0 C D:ASP385 4.7 53.1 1.0 CA D:ASP385 5.0 52.5 1.0

F.Aziz, K.Reddy, V.Fernandez Vega, R.Dey, K.A.Hicks, S.Rao, L.O.Jordan, E.Smith, J.Shumate, L.Scampavia, N.Carpino, T.P.Spicer, J.B.French. Rebamipide and Derivatives Are Potent, Selective Inhibitors of Histidine Phosphatase Activity of the Suppressor of T Cell Receptor Signaling Proteins. J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
PubMed: 38252624
DOI: 10.1021/ACS.JMEDCHEM.3C01763