Chlorine in PDB 8ea5: NKG2D Complexed with Inhibitor 1A

The structure of NKG2D Complexed with Inhibitor 1A, PDB code: 8ea5 was solved by A.A.Thompson, J.C.Grant, N.K.Karpowich, S.Sharma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.13 / 1.63
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.107, 43.671, 77.766, 90, 115.75, 90
R / Rfree (%)	18.9 / 20.9

The binding sites of Chlorine atom in the NKG2D Complexed with Inhibitor 1A (pdb code 8ea5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the NKG2D Complexed with Inhibitor 1A, PDB code: 8ea5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the NKG2D Complexed with Inhibitor 1A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of NKG2D Complexed with Inhibitor 1A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:40.0 occ:1.00 CL16 A:VN8301 0.0 40.0 1.0 C15 A:VN8301 1.7 34.4 1.0 C17 A:VN8301 2.7 45.8 1.0 C14 A:VN8301 2.7 22.6 1.0 CG2 B:ILE104 3.0 31.4 1.0 CB B:ILE104 3.9 22.7 1.0 C18 A:VN8301 4.0 48.7 1.0 C13 A:VN8301 4.0 24.3 1.0 CG1 A:ILE104 4.1 26.6 1.0 CE1 B:PHE113 4.1 33.2 1.0 CD1 A:ILE104 4.3 30.1 1.0 CD2 B:TYR111 4.3 21.1 1.0 CB B:TYR111 4.4 16.5 1.0 C20 A:VN8301 4.5 38.1 1.0 CD1 B:ILE104 4.5 37.9 1.0 C31 A:VN8301 4.5 28.6 1.0 C32 A:VN8301 4.5 29.8 1.0 CG2 A:ILE104 4.6 23.6 1.0 CB B:TYR106 4.6 17.4 1.0 CG B:TYR111 4.6 20.7 1.0 CZ B:PHE113 4.7 31.7 1.0 CG1 B:ILE104 4.8 32.8 1.0 CD1 B:LEU145 4.8 42.2 1.0 CB A:ILE104 4.9 22.0 1.0

Chlorine binding site 2 out of 2 in the NKG2D Complexed with Inhibitor 1A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of NKG2D Complexed with Inhibitor 1A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:51.7 occ:1.00 CL19 A:VN8301 0.0 51.7 1.0 C18 A:VN8301 1.8 48.7 1.0 C17 A:VN8301 2.7 45.8 1.0 C20 A:VN8301 2.8 38.1 1.0 CD2 B:LEU146 3.6 26.4 1.0 CG B:LEU146 3.7 22.8 1.0 N B:LEU146 3.7 23.4 1.0 CB B:LEU145 3.7 35.3 1.0 OH B:TYR111 4.0 21.6 1.0 CZ B:TYR111 4.0 24.7 1.0 C15 A:VN8301 4.0 34.4 1.0 C B:LEU145 4.0 27.4 1.0 CE2 B:TYR111 4.1 22.7 1.0 C13 A:VN8301 4.1 24.3 1.0 O B:GLN143 4.1 20.9 1.0 CD2 B:TYR106 4.1 24.6 1.0 CA B:LEU145 4.2 29.4 1.0 N B:LEU145 4.2 27.6 1.0 CA B:GLN143 4.3 20.9 1.0 C B:GLN143 4.3 20.9 1.0 CA B:LEU146 4.4 18.1 1.0 CB B:GLN143 4.4 20.5 1.0 CE1 B:TYR111 4.5 23.7 1.0 C14 A:VN8301 4.6 22.6 1.0 CB B:LEU146 4.6 20.1 1.0 O B:HOH408 4.7 22.3 1.0 CE2 B:TYR106 4.7 26.8 1.0 O B:LEU145 4.7 25.0 1.0 CD1 B:LEU146 4.8 22.7 1.0 CD2 B:TYR111 4.8 21.1 1.0 CG B:TYR106 4.9 23.3 1.0

A.A.Thompson, M.B.Harbut, P.P.Kung, N.K.Karpowich, J.D.Branson, J.C.Grant, D.Hagan, H.A.Pascual, G.Bai, R.B.Zavareh, H.R.Coate, B.C.Collins, M.Cote, C.F.Gelin, K.L.Damm-Ganamet, H.Gholami, A.R.Huff, L.Limon, K.J.Lumb, P.A.Mak, K.M.Nakafuku, E.V.Price, A.Y.Shih, M.Tootoonchi, N.A.Vellore, J.Wang, N.Wei, J.Ziff, S.B.Berger, J.P.Edwards, A.Gardet, S.Sun, J.E.Towne, J.D.Venable, Z.Shi, H.Venkatesan, M.L.Rives, S.Sharma, B.T.Shireman, S.J.Allen. Identification of Small-Molecule Protein-Protein Interaction Inhibitors For NKG2D Proc.Natl.Acad.Sci.Usa V. 120 2023.
ISSN: ESSN 1091-6490
DOI: 10.1073/PNAS.2216342120