Chlorine in PDB 7sii: Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53)

The structure of Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53) also contains other interesting chemical elements:

Fluorine

(F)

8 atoms

The binding sites of Chlorine atom in the Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53) (pdb code 7sii). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53), PDB code: 7sii:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:68.5 occ:1.00 CL1 A:9IM401 0.0 68.5 1.0 C14 A:9IM401 1.8 68.5 1.0 HH B:TYR106 2.3 74.2 1.0 OH B:TYR106 2.6 74.2 1.0 C13 A:9IM401 2.7 68.5 1.0 C08 A:9IM401 2.8 68.5 1.0 H071 A:9IM401 2.8 68.5 1.0 H131 A:9IM401 2.8 68.5 1.0 C07 A:9IM401 3.1 68.5 1.0 HG21 A:VAL113 3.1 67.1 1.0 N06 A:9IM401 3.2 68.5 1.0 CZ B:TYR106 3.2 74.2 1.0 O05 A:9IM401 3.3 68.5 1.0 C04 A:9IM401 3.4 68.5 1.0 SD B:MET120 3.6 72.6 1.0 H031 A:9IM401 3.6 68.5 1.0 HD13 B:LEU49 3.6 70.7 1.0 HE2 B:TYR106 3.8 74.2 1.0 CE2 B:TYR106 3.9 74.2 1.0 CG2 A:VAL113 3.9 67.1 1.0 HB3 B:LEU49 3.9 70.7 1.0 CE1 B:TYR106 4.0 74.2 1.0 H072 A:9IM401 4.0 68.5 1.0 HG22 A:VAL113 4.0 67.1 1.0 HE1 B:TYR106 4.0 74.2 1.0 C12 A:9IM401 4.0 68.5 1.0 C09 A:9IM401 4.0 68.5 1.0 HG23 A:VAL113 4.1 67.1 1.0 C16 A:9IM401 4.2 68.5 1.0 HB3 B:MET120 4.3 72.6 1.0 HE2 B:MET120 4.3 72.6 1.0 C03 A:9IM401 4.3 68.5 1.0 C02 A:9IM401 4.3 68.5 1.0 HE1 B:MET120 4.4 72.6 1.0 CE B:MET120 4.4 72.6 1.0 HD22 B:LEU49 4.4 70.7 1.0 H032 A:9IM401 4.5 68.5 1.0 C11 A:9IM401 4.5 68.5 1.0 CD1 B:LEU49 4.6 70.7 1.0 HG2 B:MET120 4.6 72.6 1.0 CG B:MET120 4.6 72.6 1.0 H121 A:9IM401 4.8 68.5 1.0 HD12 B:LEU49 4.8 70.7 1.0 C34 A:9IM401 4.8 68.5 1.0 CB B:LEU49 4.8 70.7 1.0 CB B:MET120 4.9 72.6 1.0 CD2 B:TYR106 4.9 74.2 1.0 HG11 A:VAL113 5.0 67.1 1.0

Chlorine binding site 2 out of 2 in the Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl401 b:68.5 occ:1.00 CL1 C:9IM401 0.0 68.5 1.0 C14 C:9IM401 1.8 68.5 1.0 HH D:TYR106 2.5 74.1 1.0 OH D:TYR106 2.6 74.1 1.0 C13 C:9IM401 2.7 68.5 1.0 C08 C:9IM401 2.8 68.5 1.0 H071 C:9IM401 2.8 68.5 1.0 H131 C:9IM401 2.8 68.5 1.0 C07 C:9IM401 3.1 68.5 1.0 HG21 C:VAL113 3.1 67.3 1.0 N06 C:9IM401 3.2 68.5 1.0 CZ D:TYR106 3.2 74.1 1.0 O05 C:9IM401 3.3 68.5 1.0 C04 C:9IM401 3.4 68.5 1.0 SD D:MET120 3.5 72.1 1.0 H031 C:9IM401 3.6 68.5 1.0 HD13 D:LEU49 3.7 71.1 1.0 HE2 D:TYR106 3.9 74.1 1.0 CE2 D:TYR106 3.9 74.1 1.0 CG2 C:VAL113 3.9 67.3 1.0 CE1 D:TYR106 4.0 74.1 1.0 H072 C:9IM401 4.0 68.5 1.0 HB3 D:LEU49 4.0 71.1 1.0 HE1 D:TYR106 4.0 74.1 1.0 C12 C:9IM401 4.0 68.5 1.0 HG22 C:VAL113 4.0 67.3 1.0 C09 C:9IM401 4.0 68.5 1.0 HG23 C:VAL113 4.1 67.3 1.0 HB3 D:MET120 4.2 72.1 1.0 C16 C:9IM401 4.2 68.5 1.0 HE2 D:MET120 4.2 72.1 1.0 C03 C:9IM401 4.3 68.5 1.0 HE1 D:MET120 4.3 72.1 1.0 CE D:MET120 4.3 72.1 1.0 C02 C:9IM401 4.4 68.5 1.0 HD22 D:LEU49 4.4 71.1 1.0 H032 C:9IM401 4.5 68.5 1.0 HG2 D:MET120 4.5 72.1 1.0 C11 C:9IM401 4.6 68.5 1.0 CG D:MET120 4.6 72.1 1.0 CD1 D:LEU49 4.6 71.1 1.0 H121 C:9IM401 4.8 68.5 1.0 C34 C:9IM401 4.8 68.5 1.0 HD12 D:LEU49 4.8 71.1 1.0 CB D:LEU49 4.9 71.1 1.0 CB D:MET120 4.9 72.1 1.0 CD2 D:TYR106 5.0 74.1 1.0 HG11 C:VAL113 5.0 67.3 1.0

D.Lu, G.Shang, J.Li, Y.Lu, X.C.Bai, X.Zhang. Activation of Sting By Targeting A Pocket in the Transmembrane Domain. Nature V. 604 557 2022.
ISSN: ESSN 1476-4687
PubMed: 35388221
DOI: 10.1038/S41586-022-04559-7