Chlorine in PDB 8b10: Crystal Structure of SHANK2-Sam Mutant Domain - L1800W

The structure of Crystal Structure of SHANK2-Sam Mutant Domain - L1800W, PDB code: 8b10 was solved by I.Bento, M.Gracia Alai, J.-H.Kreienkamp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.00 / 1.95
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	58.94, 135.282, 131.548, 90, 90, 90
R / Rfree (%)	20.7 / 25.7

The binding sites of Chlorine atom in the Crystal Structure of SHANK2-Sam Mutant Domain - L1800W (pdb code 8b10). 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 SHANK2-Sam Mutant Domain - L1800W, PDB code: 8b10:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of SHANK2-Sam Mutant Domain - L1800W


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 SHANK2-Sam Mutant Domain - L1800W within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1902 b:47.3 occ:1.00 H D:THR1831 2.4 58.8 1.0 H D:ARG1832 2.5 57.9 1.0 HA D:VAL1830 2.9 61.4 1.0 HE1 D:HIS1803 2.9 67.0 1.0 HG3 D:ARG1832 3.0 71.9 1.0 HD2 D:HIS1835 3.0 60.5 1.0 HG1 D:THR1831 3.0 70.1 1.0 N D:THR1831 3.2 49.0 1.0 N D:ARG1832 3.4 48.3 1.0 HE2 D:HIS1803 3.5 59.3 1.0 HH21 D:ARG1832 3.5 86.7 1.0 HB2 D:ARG1832 3.5 56.9 1.0 O D:GLY1829 3.5 54.4 1.0 CE1 D:HIS1803 3.6 55.9 1.0 CD2 D:HIS1835 3.7 50.5 1.0 HE D:ARG1832 3.7 86.9 1.0 CA D:VAL1830 3.7 51.2 1.0 OG1 D:THR1831 3.8 58.5 1.0 CG D:ARG1832 3.8 60.0 1.0 NE D:ARG1832 3.8 72.5 1.0 NH2 D:ARG1832 3.8 72.3 1.0 NE2 D:HIS1803 3.9 49.4 1.0 C D:VAL1830 3.9 49.9 1.0 CB D:ARG1832 4.0 47.5 1.0 HG13 D:VAL1830 4.0 60.8 1.0 CZ D:ARG1832 4.1 64.2 1.0 HG12 D:VAL1830 4.1 60.8 1.0 CA D:THR1831 4.1 46.5 1.0 C D:THR1831 4.2 54.0 1.0 CA D:ARG1832 4.3 52.9 1.0 HE2 D:HIS1835 4.3 65.2 1.0 NE2 D:HIS1835 4.3 54.4 1.0 HH22 D:ARG1832 4.4 86.7 1.0 CD D:ARG1832 4.4 60.6 1.0 CG1 D:VAL1830 4.4 50.7 1.0 HB3 D:HIS1835 4.5 53.7 1.0 C D:GLY1829 4.5 51.4 1.0 HG2 D:ARG1832 4.5 71.9 1.0 CB D:THR1831 4.5 59.9 1.0 N D:VAL1830 4.6 53.6 1.0 CG D:HIS1835 4.6 47.3 1.0 HG23 D:THR1831 4.6 69.0 1.0 CB D:VAL1830 4.7 49.1 1.0 HD2 D:ARG1832 4.8 72.7 1.0 ND1 D:HIS1803 4.9 49.7 1.0 HG22 D:VAL1830 4.9 60.1 1.0 HB3 D:ARG1832 4.9 56.9 1.0 HA D:THR1831 5.0 55.7 1.0 HA D:ARG1832 5.0 63.4 1.0 HG3 D:GLU1802 5.0 72.4 1.0 O D:VAL1830 5.0 52.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of SHANK2-Sam Mutant Domain - L1800W


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 SHANK2-Sam Mutant Domain - L1800W within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl1901 b:35.4 occ:1.00 HE F:ARG1832 2.3 42.5 1.0 H F:THR1831 2.5 50.8 1.0 HH21 F:ARG1832 2.6 40.4 1.0 H F:ARG1832 2.6 42.7 1.0 HE1 F:HIS1803 2.8 44.3 1.0 HA F:VAL1830 2.9 48.3 1.0 HD2 F:HIS1835 3.0 45.2 1.0 NE F:ARG1832 3.1 35.5 1.0 N F:THR1831 3.2 42.4 1.0 NH2 F:ARG1832 3.3 33.7 1.0 HB2 F:ARG1832 3.4 42.5 1.0 N F:ARG1832 3.5 35.6 1.0 HG3 F:ARG1832 3.6 46.1 1.0 CE1 F:HIS1803 3.6 37.0 1.0 CZ F:ARG1832 3.7 37.6 1.0 OG1 F:THR1831 3.7 42.2 1.0 O F:GLY1829 3.7 40.3 1.0 HG13 F:VAL1830 3.8 50.9 1.0 CA F:VAL1830 3.8 40.3 1.0 CD2 F:HIS1835 3.8 37.7 1.0 HD11 A:LEU1785 3.9 57.1 1.0 HD13 A:LEU1785 3.9 57.1 1.0 C F:VAL1830 4.0 44.6 1.0 NE2 F:HIS1803 4.0 34.5 1.0 CB F:ARG1832 4.0 35.5 1.0 HH22 F:ARG1832 4.0 40.4 1.0 CG F:ARG1832 4.1 38.5 1.0 HD12 A:LEU1785 4.1 57.1 1.0 CA F:THR1831 4.2 43.3 1.0 CD1 A:LEU1785 4.2 47.6 1.0 CD F:ARG1832 4.2 38.2 1.0 HG12 F:VAL1830 4.2 50.9 1.0 HG1 F:THR1831 4.2 50.5 1.0 C F:THR1831 4.3 42.0 1.0 HE2 F:HIS1835 4.3 43.9 1.0 CG1 F:VAL1830 4.4 42.4 1.0 CA F:ARG1832 4.4 33.8 1.0 NE2 F:HIS1835 4.5 36.6 1.0 CB F:THR1831 4.5 42.4 1.0 O F:HOH2008 4.6 51.6 1.0 C F:GLY1829 4.6 36.6 1.0 HG23 F:THR1831 4.6 55.3 1.0 CB F:VAL1830 4.7 38.1 1.0 N F:VAL1830 4.7 37.5 1.0 HD2 F:ARG1832 4.7 45.8 1.0 HG22 F:VAL1830 4.8 46.4 1.0 HG3 F:GLU1802 4.8 40.1 1.0 HD3 F:ARG1832 4.8 45.8 1.0 ND1 F:HIS1803 4.8 32.9 1.0 HB3 F:HIS1835 4.8 48.5 1.0 HB3 F:ARG1832 4.9 42.5 1.0 CG F:HIS1835 4.9 38.7 1.0 NH1 F:ARG1832 5.0 39.1 1.0

F.Hassani Nia, D.Woike, I.Bento, S.Niebling, D.Tibbe, K.Schulz, D.Hirnet, M.Skiba, H.H.Honck, K.Veith, C.Gunther, T.Scholz, T.Bierhals, J.Driemeyer, R.Bend, A.V.Failla, C.Lohr, M.G.Alai, H.J.Kreienkamp. Structural Deficits in Key Domains of SHANK2 Lead to Alterations in Postsynaptic Nanoclusters and to A Neurodevelopmental Disorder in Humans. Mol Psychiatry 2022.
ISSN: ISSN 1476-5578
PubMed: 36450866
DOI: 10.1038/S41380-022-01882-3