Calcium in PDB 7m3z: Structure of Tim-3 in Complex with N-(4-(8-Chloro-2-Mehtyl-5-Oxo-5,6- Dihydro-[1,2,4]Triazolo[1,5-C]Quinazolin-9-Yl)-3-Methylphenyl) Methanesulfonamdide (Compound 35)

The structure of Structure of Tim-3 in Complex with N-(4-(8-Chloro-2-Mehtyl-5-Oxo-5,6- Dihydro-[1,2,4]Triazolo[1,5-C]Quinazolin-9-Yl)-3-Methylphenyl) Methanesulfonamdide (Compound 35), PDB code: 7m3z was solved by T.A.Rietz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.74 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	46.928, 85.168, 53.476, 90, 90, 90
R / Rfree (%)	18.3 / 19.5

The structure of Structure of Tim-3 in Complex with N-(4-(8-Chloro-2-Mehtyl-5-Oxo-5,6- Dihydro-[1,2,4]Triazolo[1,5-C]Quinazolin-9-Yl)-3-Methylphenyl) Methanesulfonamdide (Compound 35) also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Calcium atom in the Structure of Tim-3 in Complex with N-(4-(8-Chloro-2-Mehtyl-5-Oxo-5,6- Dihydro-[1,2,4]Triazolo[1,5-C]Quinazolin-9-Yl)-3-Methylphenyl) Methanesulfonamdide (Compound 35) (pdb code 7m3z). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Structure of Tim-3 in Complex with N-(4-(8-Chloro-2-Mehtyl-5-Oxo-5,6- Dihydro-[1,2,4]Triazolo[1,5-C]Quinazolin-9-Yl)-3-Methylphenyl) Methanesulfonamdide (Compound 35), PDB code: 7m3z:

Calcium binding site 1 out of 1 in the Structure of Tim-3 in Complex with N-(4-(8-Chloro-2-Mehtyl-5-Oxo-5,6- Dihydro-[1,2,4]Triazolo[1,5-C]Quinazolin-9-Yl)-3-Methylphenyl) Methanesulfonamdide (Compound 35)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of Tim-3 in Complex with N-(4-(8-Chloro-2-Mehtyl-5-Oxo-5,6- Dihydro-[1,2,4]Triazolo[1,5-C]Quinazolin-9-Yl)-3-Methylphenyl) Methanesulfonamdide (Compound 35) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:19.5 occ:1.00 O A:ILE93 2.3 17.1 1.0 OD1 A:ASP99 2.3 16.5 1.0 OD1 A:ASN98 2.3 21.9 1.0 O A:GLY95 2.4 23.3 1.0 O A:HOH402 2.4 28.5 1.0 CG A:ASP99 3.4 17.1 1.0 C A:GLY95 3.4 25.4 1.0 C A:ILE93 3.5 18.9 1.0 CG A:ASN98 3.5 22.5 1.0 N A:ASP99 3.9 22.4 1.0 N A:GLY95 4.0 21.3 1.0 O A:HOH409 4.0 28.1 1.0 OD2 A:ASP99 4.0 17.6 1.0 N A:ILE93 4.1 15.3 1.0 C A:PRO94 4.2 19.7 1.0 O A:HOH347 4.2 27.2 1.0 N A:ASN98 4.2 25.1 1.0 ND2 A:ASN98 4.2 23.9 1.0 CA A:ILE93 4.2 17.4 1.0 CA A:GLY95 4.2 20.4 1.0 C A:ASN98 4.3 21.4 1.0 N A:ILE96 4.3 28.2 1.0 CA A:ASP99 4.4 17.5 1.0 CB A:ASP99 4.4 17.2 1.0 C A:GLN92 4.4 14.8 1.0 O A:HOH377 4.4 34.6 1.0 CB A:ILE93 4.5 19.3 1.0 N A:PRO94 4.5 19.3 1.0 CA A:PRO94 4.6 21.0 1.0 O A:PRO94 4.6 18.7 1.0 CA A:ASN98 4.6 23.0 1.0 CA A:ILE96 4.6 29.9 1.0 CB A:ASN98 4.7 25.3 1.0 N A:MET97 4.7 30.3 1.0 C A:ILE96 4.7 27.1 1.0 O A:GLN92 4.9 15.2 1.0 CA A:GLN92 4.9 12.4 1.0 O A:HOH324 4.9 26.6 1.0 O A:ASN98 4.9 22.4 1.0

T.A.Rietz, K.B.Teuscher, J.J.Mills, R.D.Gogliotti, L.T.Lepovitz, W.R.Scaggs, K.Yoshida, K.Luong, T.Lee, S.W.Fesik. Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (Tim-3). J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34597046
DOI: 10.1021/ACS.JMEDCHEM.1C01336