Chlorine in PDB 8ay9: 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: 8ay9 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) 44.28 / 2.28
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.763, 62.923, 187.01, 90, 90, 90
R / Rfree (%) 20.3 / 26

Other elements in 8ay9:

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) 4 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 8ay9). 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: 8ay9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 8ay9

Go back to Chlorine Binding Sites List in 8ay9
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:Cl605

b:84.5
occ:1.00
 NH2 B:ARG449 2.9 37.5 1.0
NE B:ARG449 3.3 42.8 1.0
CZ B:ARG449 3.5 44.0 1.0
CG2 B:ILE446 3.8 43.2 1.0
NE B:ARG450 4.0 59.9 1.0
CA B:ILE446 4.1 38.2 1.0
CG1 B:ILE446 4.1 52.7 1.0
CB B:ARG449 4.2 40.3 1.0
CB B:ILE446 4.2 41.0 1.0
NH2 B:ARG450 4.3 61.3 1.0
CE2 B:TYR480 4.3 56.9 1.0
O B:ILE446 4.5 53.5 1.0
CD B:ARG449 4.6 43.4 1.0
CZ B:ARG450 4.6 63.3 1.0
NH1 B:ARG449 4.7 33.7 1.0
CG B:ARG450 4.7 46.0 1.0
CD1 B:ILE446 4.8 63.2 1.0
C B:ILE446 4.8 45.8 1.0
CD2 B:TYR480 4.9 49.4 1.0
CZ B:TYR480 5.0 49.3 1.0
CD B:ARG450 5.0 47.6 1.0
OH B:TYR480 5.0 60.7 1.0
CG B:ARG449 5.0 50.4 1.0

Chlorine binding site 2 out of 6 in 8ay9

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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:Cl606

b:67.0
occ:1.00
 OG B:SER200 3.2 52.7 1.0
N B:SER200 3.2 57.5 1.0
O B:HOH729 3.4 42.4 1.0
CD B:ARG199 3.6 67.0 1.0
CA B:ARG199 3.8 50.5 1.0
CB B:SER200 3.8 49.0 1.0
C B:ARG199 4.0 60.1 1.0
CA B:SER200 4.1 43.0 1.0
CB B:ARG199 4.3 47.5 1.0
O B:ASN198 4.5 62.2 1.0
NE B:ARG199 4.5 81.6 1.0
CG B:ARG199 4.6 53.3 1.0
N B:ARG199 4.9 55.6 1.0
N B:GLU201 5.0 56.1 1.0

Chlorine binding site 3 out of 6 in 8ay9

Go back to Chlorine Binding Sites List in 8ay9
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:Cl607

b:115.8
occ:1.00
 CA B:TRP454 3.8 56.0 1.0
CE B:LYS457 3.8 84.8 1.0
N B:TRP454 4.0 55.5 1.0
O B:MET453 4.1 55.3 1.0
C B:MET453 4.2 62.3 1.0
CD1 B:TRP454 4.2 50.1 1.0
CB B:TRP454 4.3 50.7 1.0
CG B:MET453 4.4 80.8 1.0
NZ B:LYS457 4.4 79.3 1.0
CG B:LYS457 4.5 63.8 1.0
CG B:TRP454 4.6 50.6 1.0
CD B:LYS457 4.6 81.9 1.0
CB B:MET453 4.6 53.5 1.0
SD B:MET453 4.8 80.2 1.0
CB B:LYS457 4.8 57.2 1.0
ND2 B:ASN458 4.9 66.3 1.0
C B:TRP454 5.0 48.5 1.0

Chlorine binding site 4 out of 6 in 8ay9

Go back to Chlorine Binding Sites List in 8ay9
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:Cl608

b:55.5
occ:1.00
 N B:HIS248 3.1 45.5 1.0
CG B:LYS249 3.2 57.9 1.0
CA B:GLY247 3.3 49.6 1.0
CD B:LYS249 3.4 64.0 1.0
N B:LYS249 3.5 57.1 1.0
C B:GLY247 3.5 51.5 1.0
CB B:LYS249 3.7 48.6 1.0
CG2 B:VAL325 4.1 57.4 1.0
CD2 B:HIS248 4.1 61.3 1.0
CA B:HIS248 4.2 68.1 1.0
CA B:LYS249 4.2 46.3 1.0
C B:HIS248 4.3 67.6 1.0
NE2 B:HIS248 4.3 62.0 1.0
CG B:HIS248 4.4 56.8 1.0
CG1 B:VAL325 4.5 50.2 1.0
N B:GLY247 4.6 49.1 1.0
O B:GLY247 4.6 56.5 1.0
CE B:LYS249 4.7 71.9 1.0
CB B:ALA321 4.7 62.9 1.0
O B:GLY246 4.7 50.5 1.0
CE1 B:HIS248 4.7 59.0 1.0
ND1 B:HIS248 4.7 56.5 1.0
CB B:VAL325 4.9 53.4 1.0
CB B:HIS248 4.9 51.7 1.0

Chlorine binding site 5 out of 6 in 8ay9

Go back to Chlorine Binding Sites List in 8ay9
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:Cl609

b:111.9
occ:1.00
 NE2 B:GLN384 3.2 82.8 1.0
CG B:GLN384 3.6 70.7 1.0
CD B:GLN384 3.6 75.7 1.0
CE2 B:TYR372 3.8 68.5 1.0
CG1 B:VAL382 3.9 55.6 1.0
CD2 B:TYR372 4.4 69.2 1.0
CB B:ASP367 4.6 64.1 1.0
O B:VAL382 4.6 64.9 1.0
OE1 B:GLN384 4.6 84.8 1.0
C B:ILE383 4.7 63.1 1.0
CB B:ALA388 4.7 50.2 1.0
N B:GLN384 4.8 68.2 1.0
CZ B:TYR372 4.9 73.2 1.0
CB B:GLN384 4.9 76.9 1.0
C B:VAL382 4.9 57.6 1.0
CB B:VAL382 5.0 61.7 1.0
OH B:TYR372 5.0 84.6 1.0
O B:ILE383 5.0 66.6 1.0
CA B:ILE383 5.0 61.9 1.0

Chlorine binding site 6 out of 6 in 8ay9

Go back to Chlorine Binding Sites List in 8ay9
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:Cl610

b:115.7
occ:1.00
 CB B:LYS288 3.2 65.3 1.0
CD B:LYS288 3.7 80.0 1.0
O B:GLN285 4.0 75.4 1.0
CG B:LYS288 4.1 76.1 1.0
CG1 B:ILE269 4.1 97.9 1.0
N B:VAL289 4.2 67.6 1.0
CG2 B:VAL289 4.3 65.4 1.0
NZ B:LYS288 4.3 90.5 1.0
CD1 B:ILE269 4.3 89.2 1.0
CA B:LYS288 4.4 66.8 1.0
C B:LYS288 4.5 72.0 1.0
CE B:LYS288 4.6 87.0 1.0
CG B:GLN285 4.7 92.0 1.0
CA B:VAL289 4.8 55.4 1.0
CA B:GLN285 4.9 71.0 1.0
C B:GLN285 4.9 71.4 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 06:54:49 2024

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