Chlorine in PDB 8ay3: X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex

Enzymatic activity of 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;

Protein crystallography data

The structure of X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex, PDB code: 8ay3 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) 44.05 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.702, 62.25, 187.014, 90, 90, 90
R / Rfree (%) 19.4 / 24.1

Other elements in 8ay3:

The structure of X-Ray Crystal Structure of the CSPYL1-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-ISB9-HAB1 Ternary Complex (pdb code 8ay3). 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-ISB9-HAB1 Ternary Complex, PDB code: 8ay3:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 8ay3

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Chlorine binding site 1 out of 6 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:58.9
occ:1.00
 O B:HOH800 3.2 59.2 1.0
NH2 B:ARG449 3.4 44.3 1.0
NE B:ARG449 3.6 33.0 1.0
NE B:ARG450 3.7 56.4 1.0
CG2 B:ILE446 3.9 30.1 1.0
NH2 B:ARG450 3.9 62.0 1.0
CZ B:ARG449 3.9 43.6 1.0
CG1 B:ILE446 4.1 33.5 1.0
CE2 B:TYR480 4.2 42.6 1.0
CB B:ARG449 4.3 32.4 1.0
CZ B:ARG450 4.3 60.8 1.0
CB B:ILE446 4.3 32.9 1.0
CA B:ILE446 4.3 34.6 1.0
O B:ILE446 4.5 33.3 1.0
CG B:ARG450 4.6 37.5 1.0
OH B:TYR480 4.6 55.0 1.0
CZ B:TYR480 4.7 42.7 1.0
CD B:ARG450 4.7 39.3 1.0
CD B:ARG449 4.7 38.6 1.0
CD2 B:TYR480 4.9 33.4 1.0
C B:ILE446 4.9 30.6 1.0
CE B:MET453 5.0 49.2 1.0

Chlorine binding site 2 out of 6 in 8ay3

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Chlorine binding site 2 out of 6 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:54.2
occ:1.00
 N B:SER200 3.1 35.5 1.0
O B:HOH797 3.1 27.9 1.0
OG B:SER200 3.3 56.9 1.0
CD B:ARG199 3.6 38.2 1.0
CB B:SER200 3.7 47.5 1.0
CA B:ARG199 3.8 35.9 1.0
C B:ARG199 3.9 36.0 1.0
CA B:SER200 4.0 36.0 1.0
CB B:ARG199 4.1 36.4 1.0
O A:HOH624 4.4 49.9 1.0
CG B:ARG199 4.5 38.0 1.0
O A:HOH639 4.6 56.5 1.0
O A:HOH657 4.6 71.0 1.0
O A:HOH611 4.7 40.6 1.0
O B:ASN198 4.7 50.3 1.0
O A:HOH651 4.7 59.8 1.0
NE B:ARG199 4.7 51.4 1.0
N B:GLU201 4.7 34.4 1.0
C B:SER200 4.9 40.3 1.0

Chlorine binding site 3 out of 6 in 8ay3

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Chlorine binding site 3 out of 6 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:76.6
occ:1.00
 O B:HOH768 2.9 43.1 1.0
CA B:TRP454 3.6 33.4 1.0
N B:TRP454 3.8 36.3 1.0
CD1 B:TRP454 4.0 36.8 1.0
CB B:TRP454 4.1 29.4 1.0
C B:MET453 4.2 38.4 1.0
O B:MET453 4.3 42.8 1.0
CG B:MET453 4.4 65.8 1.0
O B:HOH714 4.4 49.4 1.0
CG B:TRP454 4.4 35.8 1.0
ND2 B:ASN458 4.5 39.3 1.0
CG B:LYS457 4.7 54.2 1.0
SD B:MET453 4.7 74.3 1.0
CB B:MET453 4.7 45.9 1.0
C B:TRP454 4.9 37.5 1.0

Chlorine binding site 4 out of 6 in 8ay3

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Chlorine binding site 4 out of 6 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:47.3
occ:1.00
 N B:HIS248 3.1 31.8 1.0
N B:LYS249 3.2 36.2 1.0
CA B:GLY247 3.3 30.9 1.0
CB B:LYS249 3.5 37.0 1.0
CG B:LYS249 3.5 44.3 1.0
C B:GLY247 3.6 34.4 1.0
CD B:LYS249 3.7 51.6 1.0
CA B:LYS249 4.0 35.7 1.0
CG2 B:VAL325 4.1 42.1 1.0
ND1 B:HIS248 4.1 43.9 1.0
CG1 B:VAL325 4.1 36.7 1.0
C B:HIS248 4.2 33.5 1.0
CA B:HIS248 4.2 33.0 1.0
CE1 B:HIS248 4.3 47.3 1.0
CG B:HIS248 4.4 40.7 1.0
N B:GLY247 4.6 32.5 1.0
O B:GLY247 4.7 33.1 1.0
CB B:VAL325 4.7 36.4 1.0
NE2 B:HIS248 4.7 46.1 1.0
CB B:ALA321 4.7 48.2 1.0
O B:GLY246 4.7 48.1 1.0
CD2 B:HIS248 4.8 38.9 1.0
CE B:LYS249 4.9 60.5 1.0
CB B:HIS248 4.9 33.0 1.0

Chlorine binding site 5 out of 6 in 8ay3

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Chlorine binding site 5 out of 6 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 5 of X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl609

b:99.8
occ:1.00
 NE2 B:GLN384 3.1 75.7 1.0
CG B:GLN384 3.5 54.9 1.0
CD B:GLN384 3.7 67.8 1.0
CG1 B:VAL382 3.7 41.9 1.0
O B:VAL382 3.8 51.1 1.0
N B:GLN384 3.9 53.5 1.0
C B:ILE383 4.1 46.5 1.0
CE2 B:TYR372 4.2 58.6 1.0
CA B:ILE383 4.2 45.8 1.0
C B:VAL382 4.2 37.4 1.0
N B:ILE383 4.4 40.4 1.0
O B:HOH761 4.5 59.7 1.0
CB B:GLN384 4.6 49.9 1.0
CB B:VAL382 4.6 43.1 1.0
CA B:GLN384 4.6 56.4 1.0
OE1 B:GLN384 4.8 72.2 1.0
O B:ILE383 4.8 47.4 1.0
CD2 B:TYR372 4.8 52.0 1.0
CB B:ALA388 4.9 39.2 1.0

Chlorine binding site 6 out of 6 in 8ay3

Go back to Chlorine Binding Sites List in 8ay3
Chlorine binding site 6 out of 6 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 6 of X-Ray Crystal Structure of the CSPYL1-ISB9-HAB1 Ternary Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl610

b:117.4
occ:1.00
 CG B:GLN285 3.6 77.0 1.0
CA B:GLN285 3.7 59.5 1.0
CB B:GLN285 3.8 67.2 1.0
CD1 B:ILE269 3.9 76.4 1.0
O B:GLN285 4.1 44.1 1.0
CD B:GLN285 4.3 84.2 1.0
CD B:LYS288 4.3 57.6 1.0
C B:GLN285 4.4 50.4 1.0
CG2 B:ILE269 4.5 75.8 1.0
CB B:LYS288 4.5 51.5 1.0
NE2 B:GLN285 4.6 84.7 1.0
N B:GLN285 4.8 62.6 1.0
CG1 B:ILE269 4.8 74.9 1.0
CG2 B:VAL289 4.9 48.6 1.0
OE1 B:GLN285 5.0 86.3 1.0
CG B:LYS288 5.0 52.5 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 06:54:07 2024

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