Chlorine in PDB 4mf3: Crystal Structure of Human GRIK1 Complexed with A 6-(Tetrazolyl)Aryl Decahydroisoquinoline Antagonist

The structure of Crystal Structure of Human GRIK1 Complexed with A 6-(Tetrazolyl)Aryl Decahydroisoquinoline Antagonist, PDB code: 4mf3 was solved by J.A.Martinez-Perez, S.Iyengar, H.E.Shannon, D.Bleakman, A.Alt, D.K.Clawson, B.M.Arnold, M.G.Bell, T.J.Bleisch, A.M.Castano, M.Del Prado, E.Dominguez, A.M.Escribano, S.A.Filla, K.H.Ho, K.J.Hudziak, C.K.Jones, M.A.Katofiasc, A.Mateo, B.M.Mathes, E.L.Mattiuz, A.M.L.Ogden, L.A.Phebus, R.M.A.Simmons, D.R.Stack, R.E.Stratford, M.A.Winter, Z.Wu, P.L.Ornstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 3.00
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	108.018, 108.018, 109.766, 90.00, 90.00, 120.00
R / Rfree (%)	23.7 / 26

The binding sites of Chlorine atom in the Crystal Structure of Human GRIK1 Complexed with A 6-(Tetrazolyl)Aryl Decahydroisoquinoline Antagonist (pdb code 4mf3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human GRIK1 Complexed with A 6-(Tetrazolyl)Aryl Decahydroisoquinoline Antagonist, PDB code: 4mf3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human GRIK1 Complexed with A 6-(Tetrazolyl)Aryl Decahydroisoquinoline Antagonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human GRIK1 Complexed with A 6-(Tetrazolyl)Aryl Decahydroisoquinoline Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:97.4 occ:1.00 CL A:SXI301 0.0 97.4 1.0 C15 A:SXI301 1.7 90.8 1.0 C14 A:SXI301 2.5 87.7 1.0 C A:SXI301 2.7 84.9 1.0 C16 A:SXI301 3.0 87.3 1.0 N4 A:SXI301 3.5 87.8 1.0 CB A:SER174 3.7 0.7 1.0 CE A:MET190 3.7 73.9 1.0 N1 A:SXI301 3.7 87.5 1.0 C13 A:SXI301 3.8 83.8 1.0 CB A:MET190 3.9 67.9 1.0 C1 A:SXI301 3.9 75.6 1.0 SD A:MET190 3.9 77.3 1.0 C12 A:SXI301 4.3 80.0 1.0 CA A:SER174 4.3 0.1 1.0 N3 A:SXI301 4.4 88.1 1.0 N2 A:SXI301 4.5 88.0 1.0 CG A:MET190 4.5 72.0 1.0 CD2 A:LEU188 4.8 85.6 1.0 OG A:SER174 4.9 0.7 1.0 O A:SXI301 5.0 64.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human GRIK1 Complexed with A 6-(Tetrazolyl)Aryl Decahydroisoquinoline Antagonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human GRIK1 Complexed with A 6-(Tetrazolyl)Aryl Decahydroisoquinoline Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:0.9 occ:1.00 CL B:SXI301 0.0 0.9 1.0 C15 B:SXI301 1.7 97.2 1.0 C14 B:SXI301 2.5 95.6 1.0 C B:SXI301 2.7 90.9 1.0 CE B:MET190 3.1 80.2 1.0 C16 B:SXI301 3.1 89.2 1.0 N1 B:SXI301 3.3 88.5 1.0 CB B:MET190 3.6 74.2 1.0 SD B:MET190 3.6 83.0 1.0 C13 B:SXI301 3.8 92.0 1.0 C1 B:SXI301 3.9 85.5 1.0 CB B:SER174 4.0 1.0 1.0 CG B:MET190 4.2 78.2 1.0 N4 B:SXI301 4.2 88.6 1.0 C12 B:SXI301 4.3 89.1 1.0 CD2 B:LEU188 4.4 89.5 1.0 N2 B:SXI301 4.4 88.5 1.0 CB B:SER194 4.7 65.3 1.0 CA B:SER174 4.7 0.7 1.0 CA B:MET190 4.9 71.5 1.0 N3 B:SXI301 4.9 89.5 1.0 CD1 B:ILE178 4.9 0.1 1.0 O B:SXI301 5.0 74.1 1.0

J.A.Martinez-Perez, S.Iyengar, H.E.Shannon, D.Bleakman, A.Alt, D.K.Clawson, B.M.Arnold, M.G.Bell, T.J.Bleisch, A.M.Castano, M.Del Prado, E.Dominguez, A.M.Escribano, S.A.Filla, K.H.Ho, K.J.Hudziak, C.K.Jones, A.Mateo, B.M.Mathes, E.L.Mattiuz, A.M.Ogden, R.M.Simmons, D.R.Stack, R.E.Stratford, M.A.Winter, Z.Wu, P.L.Ornstein. GLUK1 Antagonists From 6-(Tetrazolyl)Phenyl Decahydroisoquinoline Derivatives: in Vitro Profile and in Vivo Analgesic Efficacy. Bioorg.Med.Chem.Lett. V. 23 6463 2013.
ISSN: ISSN 0960-894X
PubMed: 24140446
DOI: 10.1016/J.BMCL.2013.09.045