Chlorine in PDB 8ay8: X-Ray Crystal Structure of the CSPYL1(V112L, T135L,F137I, T153I, V168A)-ISB9-HAB1 Ternary Complex

Enzymatic activity of X-Ray Crystal Structure of the CSPYL1(V112L, T135L,F137I, T153I, V168A)-ISB9-HAB1 Ternary Complex

All present enzymatic activity of X-Ray Crystal Structure of the CSPYL1(V112L, T135L,F137I, T153I, V168A)-ISB9-HAB1 Ternary Complex:
3.1.3.16;

Protein crystallography data

The structure of X-Ray Crystal Structure of the CSPYL1(V112L, T135L,F137I, T153I, V168A)-ISB9-HAB1 Ternary Complex, PDB code: 8ay8 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) 46.83 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.778, 62.699, 187.327, 90, 90, 90
R / Rfree (%) 19.3 / 22.6

Other elements in 8ay8:

The structure of X-Ray Crystal Structure of the CSPYL1(V112L, T135L,F137I, T153I, V168A)-ISB9-HAB1 Ternary Complex also contains other interesting chemical elements:

Manganese (Mn) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure of the CSPYL1(V112L, T135L,F137I, T153I, V168A)-ISB9-HAB1 Ternary Complex (pdb code 8ay8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the X-Ray Crystal Structure of the CSPYL1(V112L, T135L,F137I, T153I, V168A)-ISB9-HAB1 Ternary Complex, PDB code: 8ay8:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 8ay8

Go back to Chlorine Binding Sites List in 8ay8
Chlorine binding site 1 out of 6 in the X-Ray Crystal Structure of the CSPYL1(V112L, T135L,F137I, T153I, V168A)-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(V112L, T135L,F137I, T153I, V168A)-ISB9-HAB1 Ternary Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl604

b:49.1
occ:1.00
 NE B:ARG449 3.4 31.1 1.0
NH2 B:ARG449 3.5 31.0 1.0
NE B:ARG450 3.7 43.2 1.0
O B:HOH840 3.8 48.6 1.0
CZ B:ARG449 3.9 30.7 1.0
NH2 B:ARG450 4.1 43.2 1.0
CE2 B:TYR480 4.1 35.1 1.0
CG2 B:ILE446 4.1 24.0 1.0
CB B:ARG449 4.2 25.1 1.0
CG1 B:ILE446 4.2 25.3 1.0
CA B:ILE446 4.3 21.6 1.0
CZ B:ARG450 4.4 42.0 1.0
CB B:ILE446 4.4 22.0 1.0
O B:ILE446 4.5 22.0 1.0
CG B:ARG450 4.5 29.0 1.0
OH B:TYR480 4.5 41.5 1.0
CD B:ARG449 4.6 30.0 1.0
CZ B:TYR480 4.6 37.2 1.0
O B:HOH848 4.6 45.5 1.0
CD B:ARG450 4.7 32.8 1.0
CD2 B:TYR480 4.8 29.3 1.0
C B:ILE446 4.9 26.0 1.0
CG B:ARG449 5.0 28.0 1.0

Chlorine binding site 2 out of 6 in 8ay8

Go back to Chlorine Binding Sites List in 8ay8
Chlorine binding site 2 out of 6 in the X-Ray Crystal Structure of the CSPYL1(V112L, T135L,F137I, T153I, V168A)-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(V112L, T135L,F137I, T153I, V168A)-ISB9-HAB1 Ternary Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl605

b:44.7
occ:1.00
 N B:SER200 3.1 28.6 1.0
OG B:SER200 3.2 39.5 1.0
O B:HOH836 3.3 23.8 1.0
NE B:ARG199 3.3 41.7 1.0
CB B:SER200 3.7 36.4 1.0
NH2 B:ARG199 3.8 43.9 1.0
CA B:ARG199 3.9 30.3 1.0
C B:ARG199 4.0 28.0 1.0
CA B:SER200 4.0 29.3 1.0
CZ B:ARG199 4.1 49.9 1.0
CB B:ARG199 4.2 27.3 1.0
CD B:ARG199 4.2 33.2 1.0
O A:HOH455 4.3 35.1 1.0
O A:HOH445 4.4 49.0 1.0
O A:HOH446 4.6 33.2 1.0
O B:HOH837 4.7 47.5 1.0
CG B:ARG199 4.9 29.5 1.0
N B:GLU201 4.9 27.1 1.0
O B:ASN198 4.9 39.9 1.0
O A:HOH464 4.9 48.1 1.0
C B:SER200 5.0 28.2 1.0

Chlorine binding site 3 out of 6 in 8ay8

Go back to Chlorine Binding Sites List in 8ay8
Chlorine binding site 3 out of 6 in the X-Ray Crystal Structure of the CSPYL1(V112L, T135L,F137I, T153I, V168A)-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(V112L, T135L,F137I, T153I, V168A)-ISB9-HAB1 Ternary Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl606

b:66.8
occ:1.00
 O B:HOH785 3.0 37.6 1.0
CD B:LYS457 3.8 54.2 1.0
CA B:TRP454 3.8 28.6 1.0
N B:TRP454 4.0 25.9 1.0
NZ B:LYS457 4.1 57.9 1.0
CE B:MET453 4.1 39.8 1.0
C B:MET453 4.2 30.1 1.0
O B:MET453 4.2 29.9 1.0
CE B:LYS457 4.3 60.0 1.0
CB B:TRP454 4.4 24.0 1.0
O B:HOH743 4.4 41.9 1.0
CD1 B:TRP454 4.4 30.5 1.0
CB B:MET453 4.4 27.4 1.0
CG B:LYS457 4.7 46.5 1.0
CG B:TRP454 4.7 26.0 1.0
ND2 B:ASN458 4.8 30.6 1.0
CB B:LYS457 5.0 37.9 1.0

Chlorine binding site 4 out of 6 in 8ay8

Go back to Chlorine Binding Sites List in 8ay8
Chlorine binding site 4 out of 6 in the X-Ray Crystal Structure of the CSPYL1(V112L, T135L,F137I, T153I, V168A)-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(V112L, T135L,F137I, T153I, V168A)-ISB9-HAB1 Ternary Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl607

b:36.1
occ:1.00
 O B:HOH790 3.2 36.8 1.0
N B:HIS248 3.3 26.4 1.0
N B:LYS249 3.3 24.8 1.0
CA B:GLY247 3.5 25.9 1.0
CG B:LYS249 3.5 31.8 1.0
CB B:LYS249 3.6 33.1 1.0
C B:GLY247 3.7 26.1 1.0
CD B:LYS249 3.8 35.1 1.0
ND1 B:HIS248 4.0 32.0 1.0
CA B:LYS249 4.0 27.0 1.0
CG2 B:VAL325 4.1 32.8 1.0
CG1 B:VAL325 4.2 24.6 1.0
CE1 B:HIS248 4.2 31.5 1.0
C B:HIS248 4.2 27.7 1.0
CA B:HIS248 4.3 28.3 1.0
CE B:LYS249 4.4 40.4 1.0
CG B:HIS248 4.5 29.3 1.0
O B:GLY246 4.7 29.2 1.0
N B:GLY247 4.7 25.6 1.0
CB B:VAL325 4.7 28.7 1.0
CB B:ALA321 4.7 36.0 1.0
O B:GLY247 4.8 24.4 1.0
NE2 B:HIS248 4.8 30.6 1.0
NZ B:LYS249 4.9 47.0 1.0
CD2 B:HIS248 5.0 30.4 1.0

Chlorine binding site 5 out of 6 in 8ay8

Go back to Chlorine Binding Sites List in 8ay8
Chlorine binding site 5 out of 6 in the X-Ray Crystal Structure of the CSPYL1(V112L, T135L,F137I, T153I, V168A)-ISB9-HAB1 Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of X-Ray Crystal Structure of the CSPYL1(V112L, T135L,F137I, T153I, V168A)-ISB9-HAB1 Ternary Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl608

b:79.4
occ:1.00
 O B:HOH838 2.1 53.1 1.0
OE1 B:GLN384 2.7 57.3 1.0
CD B:GLN384 3.9 49.2 1.0
CG1 B:VAL382 4.0 30.1 1.0
CE2 B:TYR372 4.0 42.6 1.0
CB B:ALA388 4.4 41.1 1.0
CD2 B:TYR372 4.4 42.6 1.0
NE2 B:GLN384 4.4 50.0 1.0
O B:VAL382 4.6 34.3 1.0
CB B:ASP367 4.7 45.7 1.0
N B:GLN384 4.8 37.3 1.0
CB B:VAL382 4.9 36.8 1.0
C B:VAL382 4.9 34.5 1.0
C B:ILE383 5.0 33.8 1.0

Chlorine binding site 6 out of 6 in 8ay8

Go back to Chlorine Binding Sites List in 8ay8
Chlorine binding site 6 out of 6 in the X-Ray Crystal Structure of the CSPYL1(V112L, T135L,F137I, T153I, V168A)-ISB9-HAB1 Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of X-Ray Crystal Structure of the CSPYL1(V112L, T135L,F137I, T153I, V168A)-ISB9-HAB1 Ternary Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl609

b:96.6
occ:1.00
 CG B:GLN285 3.6 58.2 1.0
CA B:GLN285 3.9 50.2 1.0
CD B:LYS288 4.0 51.6 1.0
CB B:GLN285 4.1 55.1 1.0
O B:GLN285 4.1 41.4 1.0
CG1 B:ILE269 4.2 73.9 1.0
CB B:LYS288 4.3 43.2 1.0
CD B:GLN285 4.4 63.6 1.0
C B:GLN285 4.5 47.3 1.0
CD1 B:ILE269 4.6 69.2 1.0
CG2 B:VAL289 4.6 44.7 1.0
CG B:LYS288 4.7 47.5 1.0
OE1 B:GLN285 4.9 68.0 1.0
NE2 B:GLN285 4.9 67.4 1.0
N B:GLN285 5.0 53.3 1.0

Reference:

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
Page generated: Tue Jul 30 06:54:48 2024

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