Manganese in PDB 8aya: X-Ray Crystal Structure of the CSPYL1-A10-HAB1 Ternary Complex

All present enzymatic activity of X-Ray Crystal Structure of the CSPYL1-A10-HAB1 Ternary Complex:
3.1.3.16;

The structure of X-Ray Crystal Structure of the CSPYL1-A10-HAB1 Ternary Complex, PDB code: 8aya 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)	42.23 / 1.74
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.34, 62.942, 187.855, 90, 90, 90
R / Rfree (%)	17.7 / 20.3

The structure of X-Ray Crystal Structure of the CSPYL1-A10-HAB1 Ternary Complex also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Manganese atom in the X-Ray Crystal Structure of the CSPYL1-A10-HAB1 Ternary Complex (pdb code 8aya). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the X-Ray Crystal Structure of the CSPYL1-A10-HAB1 Ternary Complex, PDB code: 8aya:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the X-Ray Crystal Structure of the CSPYL1-A10-HAB1 Ternary Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of X-Ray Crystal Structure of the CSPYL1-A10-HAB1 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn602 b:38.4 occ:1.00 OE2 B:GLU302 2.3 35.4 1.0 O B:HOH720 2.4 27.5 1.0 O B:HOH753 2.5 33.2 1.0 O B:GLY401 2.5 32.1 1.0 OD1 B:ASP298 2.5 33.5 1.0 O B:HOH842 2.5 33.5 1.0 OD2 B:ASP298 2.6 38.6 1.0 CG B:ASP298 2.9 35.7 1.0 CD B:GLU302 3.5 46.9 1.0 C B:GLY401 3.6 34.3 1.0 N B:GLY401 4.0 29.4 1.0 O B:VAL409 4.1 44.7 1.0 CA B:GLY401 4.2 30.8 1.0 CG B:GLU302 4.3 38.2 1.0 OE1 B:GLU302 4.3 46.6 1.0 O B:ASP402 4.4 30.3 1.0 CB B:ASP298 4.4 29.2 1.0 C B:ASP402 4.5 29.7 1.0 CD B:PRO411 4.5 35.5 1.0 O B:SER399 4.6 32.9 1.0 N B:ASP402 4.7 32.8 1.0 N B:ARG403 4.7 29.1 1.0 CG B:PRO411 4.7 36.4 1.0 CA B:ARG403 4.8 33.1 1.0 C B:ILE400 5.0 26.6 1.0 CA B:ASP402 5.0 31.3 1.0

Manganese binding site 2 out of 4 in the X-Ray Crystal Structure of the CSPYL1-A10-HAB1 Ternary Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of X-Ray Crystal Structure of the CSPYL1-A10-HAB1 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn603 b:29.6 occ:1.00 O B:GLY244 2.3 24.2 1.0 O B:HOH747 2.3 20.4 1.0 OD1 B:ASP243 2.3 23.8 1.0 O B:HOH760 2.4 31.4 1.0 O B:HOH715 2.4 33.2 1.0 O B:HOH820 2.5 32.9 1.0 O B:HOH847 2.6 34.5 1.0 C B:GLY244 3.5 21.9 1.0 CG B:ASP243 3.5 25.9 1.0 MN B:MN604 3.7 34.9 1.0 OD2 B:ASP243 4.1 24.4 1.0 O B:HOH754 4.1 32.0 1.0 N B:GLY244 4.1 19.2 1.0 O B:HOH774 4.2 36.0 1.0 C B:ASP243 4.3 21.4 1.0 O B:HOH773 4.4 23.6 1.0 N B:HIS245 4.4 22.4 1.0 CA B:GLY244 4.4 19.0 1.0 CA B:HIS245 4.4 19.8 1.0 OE1 B:GLU203 4.4 29.7 1.0 CB B:GLU203 4.5 22.2 1.0 OD1 B:ASP204 4.5 23.9 1.0 O B:HOH846 4.5 45.4 1.0 O B:HOH843 4.5 34.3 1.0 OD1 B:ASN493 4.5 23.1 1.0 OD1 B:ASP492 4.6 21.9 1.0 O B:ASP243 4.6 22.4 1.0 CB B:HIS245 4.7 22.6 1.0 O A:HOH492 4.7 45.9 1.0 CB B:ASP243 4.7 23.4 1.0 CA B:ASP243 4.8 21.8 1.0 O B:HOH797 4.9 36.7 1.0 OG A:SER114 5.0 30.2 1.0 NH2 B:ARG199 5.0 56.2 1.0

Manganese binding site 3 out of 4 in the X-Ray Crystal Structure of the CSPYL1-A10-HAB1 Ternary Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of X-Ray Crystal Structure of the CSPYL1-A10-HAB1 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn604 b:34.9 occ:1.00 O B:HOH774 2.0 36.0 1.0 OD1 B:ASP432 2.3 23.7 1.0 OD2 B:ASP492 2.4 29.1 1.0 O B:HOH773 2.4 23.6 1.0 OD2 B:ASP243 2.4 24.4 1.0 O B:HOH715 2.5 33.2 1.0 O B:HOH797 2.5 36.7 1.0 CG B:ASP243 3.2 25.9 1.0 OD1 B:ASP243 3.2 23.8 1.0 O B:HOH820 3.3 32.9 1.0 CG B:ASP492 3.3 25.0 1.0 CG B:ASP432 3.4 26.2 1.0 OD1 B:ASP492 3.6 21.9 1.0 OD2 B:ASP432 3.7 34.5 1.0 MN B:MN603 3.7 29.6 1.0 O B:HOH735 4.2 36.5 1.0 N B:GLY433 4.4 19.8 1.0 O B:HOH747 4.4 20.4 1.0 O B:HOH756 4.4 22.6 1.0 O B:HOH716 4.5 31.5 1.0 CB B:ASP243 4.6 23.4 1.0 O B:HOH846 4.6 45.4 1.0 N B:ASP432 4.6 23.1 1.0 CB B:ASP492 4.7 25.5 1.0 O B:ASN493 4.7 19.8 1.0 CB B:ASP432 4.7 20.6 1.0 OD1 B:ASP204 4.7 23.9 1.0 C B:ASP432 4.8 21.3 1.0 CA B:ASP432 4.9 21.7 1.0

Manganese binding site 4 out of 4 in the X-Ray Crystal Structure of the CSPYL1-A10-HAB1 Ternary Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of X-Ray Crystal Structure of the CSPYL1-A10-HAB1 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn605 b:44.3 occ:1.00 O B:HOH844 2.2 41.1 1.0 O B:HOH710 2.4 37.0 1.0 OD2 B:ASP436 2.4 33.2 1.0 O B:HOH840 2.4 34.9 1.0 OD2 B:ASP432 2.6 34.5 1.0 OD1 B:ASP436 2.7 28.9 1.0 O B:HOH851 2.7 48.3 1.0 CG B:ASP436 2.9 30.9 1.0 CG B:ASP432 3.6 26.2 1.0 CB B:ASP432 4.0 20.6 1.0 O B:HOH797 4.3 36.7 1.0 OD2 B:ASP346 4.3 42.4 1.0 O B:HOH716 4.3 31.5 1.0 CB B:ASP436 4.4 22.5 1.0 NZ B:LYS365 4.5 59.3 1.0 OD1 B:ASP432 4.6 23.7 1.0 O B:HOH866 4.7 53.0 1.0 O B:HOH772 4.7 31.4 1.0 O B:HOH769 4.9 36.9 1.0 CE B:LYS365 4.9 61.3 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