Chlorine in PDB 8ay6: X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex

All present enzymatic activity of X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex:
3.1.3.16;

The structure of X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex, PDB code: 8ay6 was solved by L.Infantes, A.Albert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.23 / 1.84
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.987, 62.909, 186.615, 90, 90, 90
R / Rfree (%)	16.8 / 20

The structure of X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex also contains other interesting chemical elements:

Manganese

(Mn)

4 atoms

The binding sites of Chlorine atom in the X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex (pdb code 8ay6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex, PDB code: 8ay6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl605 b:45.8 occ:1.00 NE B:ARG449 3.5 31.0 1.0 NE B:ARG450 3.5 46.0 1.0 NH2 B:ARG449 3.5 31.9 1.0 O B:HOH843 3.6 49.5 1.0 NH2 B:ARG450 3.6 49.6 1.0 CZ B:ARG449 3.9 34.9 1.0 CZ B:ARG450 4.0 49.6 1.0 CB B:ARG449 4.2 25.8 1.0 CG2 B:ILE446 4.2 22.1 1.0 CE2 B:TYR480 4.2 31.4 1.0 CG1 B:ILE446 4.2 23.9 1.0 CA B:ILE446 4.4 24.1 1.0 CB B:ILE446 4.5 19.9 1.0 CG B:ARG450 4.5 25.0 1.0 CD B:ARG450 4.6 30.2 1.0 O B:ILE446 4.6 22.9 1.0 CD B:ARG449 4.6 31.3 1.0 OH B:TYR480 4.7 42.3 1.0 O B:HOH859 4.7 60.9 1.0 CZ B:TYR480 4.7 35.9 1.0 CD2 B:TYR480 4.9 30.2 1.0 CG B:ARG449 5.0 31.9 1.0 C B:ILE446 5.0 24.8 1.0

Chlorine binding site 2 out of 4 in the X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl606 b:45.1 occ:1.00 N B:SER200 3.1 23.3 1.0 OG B:SER200 3.3 35.2 1.0 O B:HOH851 3.3 20.1 1.0 CD B:ARG199 3.7 30.7 1.0 CB B:SER200 3.7 35.5 1.0 CA B:ARG199 3.9 27.9 1.0 C B:ARG199 4.0 27.8 1.0 CA B:SER200 4.0 27.0 1.0 CB B:ARG199 4.2 24.1 1.0 O A:HOH424 4.5 36.9 1.0 O A:HOH430 4.5 31.9 1.0 CG B:ARG199 4.6 27.4 1.0 O A:HOH489 4.6 75.4 1.0 O A:HOH494 4.7 54.6 1.0 NE B:ARG199 4.8 42.1 1.0 N B:GLU201 4.9 20.9 1.0 O B:ASN198 5.0 38.6 1.0 C B:SER200 5.0 23.9 1.0

Chlorine binding site 3 out of 4 in the X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl607 b:56.4 occ:1.00 O B:HOH741 2.8 45.6 1.0 O B:ARG450 2.9 22.7 1.0 O B:HOH856 3.1 40.5 1.0 C B:ARG450 3.7 20.7 1.0 CD B:ARG450 3.8 30.2 1.0 CA B:ARG450 3.8 21.3 1.0 CB B:ALA476 3.8 23.9 1.0 N B:TRP454 3.8 23.6 1.0 CB B:MET453 3.9 28.0 1.0 CB B:ARG450 3.9 20.6 1.0 CB B:TRP454 4.2 21.2 1.0 CE B:MET453 4.2 49.6 1.0 CA B:TRP454 4.3 25.3 1.0 O B:HOH766 4.4 32.5 1.0 C B:MET453 4.5 25.4 1.0 CG B:ARG450 4.5 25.0 1.0 NH1 B:ARG450 4.6 40.1 1.0 CA B:MET453 4.7 26.3 1.0 SD B:MET453 4.8 53.2 1.0 NE B:ARG450 4.9 46.0 1.0 N B:ILE451 4.9 19.5 1.0 CG B:MET453 5.0 45.9 1.0

Chlorine binding site 4 out of 4 in the X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl608 b:35.4 occ:1.00 N B:HIS248 3.2 27.1 1.0 N B:LYS249 3.3 25.9 1.0 O B:HOH825 3.3 33.1 1.0 CG B:LYS249 3.4 29.2 1.0 CA B:GLY247 3.5 31.3 1.0 CB B:LYS249 3.6 28.4 1.0 C B:GLY247 3.7 26.9 1.0 CD B:LYS249 3.8 34.3 1.0 CD2 B:HIS248 4.0 31.3 1.0 CA B:LYS249 4.1 25.8 1.0 CG2 B:VAL325 4.2 31.6 1.0 CG1 B:VAL325 4.2 25.6 1.0 CA B:HIS248 4.2 23.6 1.0 C B:HIS248 4.2 24.6 1.0 NE2 B:HIS248 4.3 34.4 1.0 CG B:HIS248 4.4 28.7 1.0 CE B:LYS249 4.7 40.7 1.0 CE1 B:HIS248 4.8 31.5 1.0 CB B:ALA321 4.8 35.1 1.0 N B:GLY247 4.8 28.2 1.0 CB B:VAL325 4.8 26.4 1.0 O B:GLY246 4.8 31.6 1.0 ND1 B:HIS248 4.8 34.4 1.0 O B:GLY247 4.8 25.4 1.0 CB B:HIS248 4.9 30.0 1.0 O B:HOH850 5.0 66.3 1.0 O B:HOH763 5.0 28.4 1.0

J.Lozano-Juste, L.Infantes, I.Garcia-Maquilon, R.Ruiz-Partida, E.Merilo, J.L.Benavente, A.Velazquez-Campoy, A.Coego, M.Bono, J.Forment, B.Pampin, P.Destito, A.Monteiro, R.Rodriguez, J.Cruces, P.L.Rodriguez, A.Albert. Structure-Guided Engineering of A Receptor-Agonist Pair For Inducible Activation of the Aba Adaptive Response to Drought. Sci Adv V. 9 E9948 2023.
ISSN: ESSN 2375-2548
PubMed: 36897942
DOI: 10.1126/SCIADV.ADE9948