Chlorine in PDB 6h76: Siap in Complex with NEU5AC (Rt)

The structure of Siap in Complex with NEU5AC (Rt), PDB code: 6h76 was solved by M.Fischer, J.F.Darby, J.A.Brannigan, J.Turkenburg, R.E.Hubbard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.16 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.788, 75.310, 87.774, 90.00, 90.00, 90.00
R / Rfree (%)	11.2 / 15.5

The structure of Siap in Complex with NEU5AC (Rt) also contains other interesting chemical elements:

Caesium

(Cs)

2 atoms

The binding sites of Chlorine atom in the Siap in Complex with NEU5AC (Rt) (pdb code 6h76). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Siap in Complex with NEU5AC (Rt), PDB code: 6h76:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Siap in Complex with NEU5AC (Rt)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Siap in Complex with NEU5AC (Rt) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:31.9 occ:1.00 O A:TYR198 2.9 21.9 1.0 O A:GLN201 3.5 28.1 1.0 O A:GLN263 3.8 35.5 1.0 CD A:LYS202 3.9 55.2 1.0 C A:TYR198 4.1 21.2 1.0 CG2 A:VAL265 4.2 25.2 1.0 C A:GLN201 4.3 21.4 1.0 O A:GLY264 4.4 34.5 1.0 C A:GLY264 4.4 28.4 1.0 CA A:LYS202 4.5 21.3 1.0 C A:GLU199 4.5 23.4 1.0 O A:GLU199 4.6 26.6 1.0 CA A:GLU199 4.7 21.6 1.0 CE A:LYS202 4.7 65.5 1.0 N A:VAL265 4.7 23.7 1.0 N A:LYS202 4.8 20.2 1.0 C A:GLN263 4.8 30.1 1.0 CG A:LYS202 4.8 42.5 1.0 CA A:GLY264 4.8 28.1 1.0 N A:GLU199 4.9 20.3 1.0 N A:GLN201 4.9 18.2 1.0

Chlorine binding site 2 out of 2 in the Siap in Complex with NEU5AC (Rt)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Siap in Complex with NEU5AC (Rt) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:25.1 occ:1.00 O A:LYS142 2.9 27.9 1.0 O A:ALA139 3.4 21.6 1.0 NH1 A:ARG133 3.5 51.7 1.0 NH2 A:ARG133 3.7 66.3 1.0 O A:ASP140 3.9 23.2 1.0 C A:LYS142 3.9 25.0 1.0 CZ A:ARG133 3.9 49.7 1.0 N A:LYS142 4.1 19.9 1.0 CB A:LYS142 4.1 25.3 1.0 C A:ASP140 4.2 20.0 1.0 CA A:ASP140 4.2 18.3 1.0 CA A:LYS142 4.2 21.9 1.0 C A:ALA139 4.4 18.9 1.0 N A:ASP140 4.8 19.2 1.0 C A:MET141 4.9 20.0 1.0 N A:MET141 4.9 19.1 1.0 CG A:LYS142 5.0 33.1 1.0

J.F.Darby, A.P.Hopkins, S.Shimizu, S.M.Roberts, J.A.Brannigan, J.P.Turkenburg, G.H.Thomas, R.E.Hubbard, M.Fischer. Water Networks Can Determine the Affinity of Ligand Binding to Proteins. J.Am.Chem.Soc. V. 141 15818 2019.
ISSN: ESSN 1520-5126
PubMed: 31518131
DOI: 10.1021/JACS.9B06275