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Chlorine in PDB 3k2w: Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C

Enzymatic activity of Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C

All present enzymatic activity of Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C:
1.2.1.8;

Protein crystallography data

The structure of Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C, PDB code: 3k2w was solved by Y.Patskovsky, R.Toro, M.Rutter, J.M.Sauder, S.K.Burley, S.C.Almo, New Yorksgx Research Center For Structural Genomics (Nysgxrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 86.785, 163.718, 142.069, 90.00, 90.59, 90.00
R / Rfree (%) 21 / 27.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C (pdb code 3k2w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C, PDB code: 3k2w:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 3k2w

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Chlorine binding site 1 out of 8 in the Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl497

b:51.6
occ:1.00
 N A:LYS259 3.1 41.8 1.0
N A:LEU418 3.2 38.2 1.0
N A:ALA260 3.3 39.4 1.0
C A:LYS259 3.5 40.9 1.0
N A:SER419 3.6 47.1 1.0
CA A:ALA260 3.6 43.0 1.0
O A:SER419 3.6 43.0 1.0
CA A:GLY258 3.9 34.5 1.0
CA A:LYS259 3.9 46.8 1.0
N A:GLY417 3.9 48.3 1.0
CA A:LEU418 3.9 39.8 1.0
C A:GLY258 3.9 40.8 1.0
CB A:LEU418 3.9 43.6 1.0
O A:LYS259 4.0 51.2 1.0
CA A:GLY417 4.0 39.9 1.0
C A:GLY417 4.0 38.1 1.0
CB A:TYR416 4.0 39.6 1.0
CB A:ALA260 4.1 37.9 1.0
C A:LEU418 4.3 48.5 1.0
C A:TYR416 4.3 45.2 1.0
OG A:SER462 4.5 34.2 1.0
C A:SER419 4.5 39.0 1.0
CA A:SER419 4.6 37.5 1.0
O A:HOH517 4.6 33.7 1.0
CB A:LYS259 4.7 51.0 1.0
CD A:PRO261 4.7 43.4 1.0
CG1 A:VAL439 4.8 32.0 1.0
O A:TYR416 4.8 43.2 1.0
CA A:TYR416 4.8 35.6 1.0
C A:ALA260 5.0 39.0 1.0

Chlorine binding site 2 out of 8 in 3k2w

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Chlorine binding site 2 out of 8 in the Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl500

b:47.2
occ:1.00
 O B:HOH1308 3.0 45.4 1.0
N B:LYS259 3.1 38.4 1.0
N B:LEU418 3.2 43.0 1.0
N B:ALA260 3.3 40.9 1.0
C B:LYS259 3.5 30.7 1.0
N B:SER419 3.5 30.2 1.0
CA B:ALA260 3.5 45.5 1.0
O B:SER419 3.7 35.6 1.0
CA B:GLY258 3.7 32.3 1.0
CB B:LEU418 3.7 42.1 1.0
CA B:LEU418 3.8 47.0 1.0
N B:GLY417 3.9 42.3 1.0
C B:GLY258 3.9 36.3 1.0
O B:LYS259 3.9 38.1 1.0
CA B:LYS259 4.0 37.5 1.0
CB B:ALA260 4.0 46.5 1.0
CB B:TYR416 4.0 37.7 1.0
C B:GLY417 4.1 40.5 1.0
CA B:GLY417 4.2 41.5 1.0
C B:LEU418 4.2 47.4 1.0
C B:TYR416 4.3 45.4 1.0
C B:SER419 4.6 34.7 1.0
CA B:SER419 4.6 32.7 1.0
OG B:SER462 4.6 31.8 1.0
CD B:PRO261 4.6 30.0 1.0
O B:HOH1648 4.7 43.8 1.0
O B:TYR416 4.8 37.2 1.0
CA B:TYR416 4.8 36.6 1.0
CB B:LYS259 4.8 45.4 1.0
O B:HOH540 4.8 32.8 1.0
CG1 B:VAL439 4.9 26.7 1.0
C B:ALA260 4.9 41.0 1.0

Chlorine binding site 3 out of 8 in 3k2w

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Chlorine binding site 3 out of 8 in the Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl496

b:38.7
occ:1.00
 N C:LEU418 3.0 24.6 1.0
N C:LYS259 3.2 27.2 1.0
O C:HOH1372 3.2 35.6 1.0
N C:ALA260 3.5 23.9 1.0
N C:SER419 3.6 27.4 1.0
CA C:ALA260 3.6 22.9 1.0
CA C:GLY258 3.7 28.1 1.0
C C:LYS259 3.7 22.1 1.0
CB C:LEU418 3.7 28.4 1.0
CA C:LEU418 3.8 27.6 1.0
O C:SER419 3.8 25.2 1.0
CB C:TYR416 3.9 16.1 1.0
N C:GLY417 3.9 33.5 1.0
C C:GLY258 3.9 26.4 1.0
C C:GLY417 4.0 22.2 1.0
CA C:GLY417 4.0 25.9 1.0
CB C:ALA260 4.1 22.1 1.0
CA C:LYS259 4.1 22.2 1.0
O C:LYS259 4.2 37.7 1.0
C C:LEU418 4.2 31.9 1.0
C C:TYR416 4.2 27.5 1.0
OG C:SER462 4.4 22.2 1.0
O C:TYR416 4.6 34.3 1.0
C C:SER419 4.6 31.8 1.0
CA C:SER419 4.6 29.7 1.0
CD C:PRO261 4.7 18.1 1.0
CA C:TYR416 4.8 23.6 1.0
O C:HOH532 4.8 21.5 1.0
CG1 C:VAL439 4.9 27.2 1.0
CB C:LYS259 4.9 27.7 1.0
C C:ALA260 5.0 31.3 1.0

Chlorine binding site 4 out of 8 in 3k2w

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Chlorine binding site 4 out of 8 in the Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl499

b:37.7
occ:1.00
 N D:LEU418 3.1 22.4 1.0
N D:LYS259 3.2 27.1 1.0
O D:HOH531 3.2 39.0 1.0
N D:ALA260 3.4 25.5 1.0
CA D:ALA260 3.6 27.1 1.0
C D:LYS259 3.6 26.6 1.0
N D:SER419 3.6 26.4 1.0
CA D:GLY258 3.7 24.1 1.0
O D:SER419 3.7 28.4 1.0
CB D:LEU418 3.7 21.2 1.0
CA D:LEU418 3.8 28.3 1.0
CB D:TYR416 3.9 29.7 1.0
C D:GLY258 3.9 31.0 1.0
N D:GLY417 3.9 23.8 1.0
O D:LYS259 4.0 28.3 1.0
CA D:LYS259 4.0 27.9 1.0
CB D:ALA260 4.1 28.2 1.0
C D:GLY417 4.1 30.2 1.0
CA D:GLY417 4.1 20.8 1.0
C D:LEU418 4.2 41.3 1.0
C D:TYR416 4.3 31.1 1.0
OG D:SER462 4.5 20.6 1.0
C D:SER419 4.6 25.9 1.0
CA D:SER419 4.6 22.5 1.0
CA D:TYR416 4.7 31.1 1.0
CD D:PRO261 4.7 31.3 1.0
O D:HOH748 4.8 33.4 1.0
O D:HOH503 4.8 26.2 1.0
O D:TYR416 4.8 27.0 1.0
CB D:LYS259 4.9 27.4 1.0
C D:ALA260 4.9 30.2 1.0
CG1 D:VAL439 4.9 20.0 1.0
CG D:TYR416 5.0 33.6 1.0

Chlorine binding site 5 out of 8 in 3k2w

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Chlorine binding site 5 out of 8 in the Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl498

b:34.1
occ:1.00
 O E:HOH697 3.0 30.7 1.0
N E:LYS259 3.1 32.3 1.0
N E:LEU418 3.2 23.0 1.0
N E:ALA260 3.5 27.2 1.0
C E:LYS259 3.5 26.8 1.0
N E:SER419 3.5 25.6 1.0
O E:SER419 3.6 25.2 1.0
CA E:ALA260 3.6 30.6 1.0
CA E:GLY258 3.7 33.7 1.0
CB E:LEU418 3.7 29.1 1.0
O E:LYS259 3.8 34.5 1.0
CA E:LEU418 3.8 18.6 1.0
C E:GLY258 3.8 34.1 1.0
CA E:LYS259 3.9 18.6 1.0
CB E:TYR416 4.0 24.5 1.0
N E:GLY417 4.1 27.1 1.0
CB E:ALA260 4.1 25.4 1.0
C E:LEU418 4.2 25.5 1.0
C E:GLY417 4.2 19.4 1.0
CA E:GLY417 4.4 20.9 1.0
C E:TYR416 4.4 24.2 1.0
C E:SER419 4.5 19.7 1.0
CA E:SER419 4.5 29.5 1.0
OG E:SER462 4.6 25.2 1.0
CD E:PRO261 4.6 24.8 1.0
O E:HOH540 4.8 30.6 1.0
CB E:LYS259 4.9 25.4 1.0
O E:TYR416 4.9 29.4 1.0
CA E:TYR416 4.9 23.6 1.0
CG1 E:VAL439 4.9 20.5 1.0
CG E:LEU418 5.0 25.0 1.0
C E:ALA260 5.0 24.8 1.0

Chlorine binding site 6 out of 8 in 3k2w

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Chlorine binding site 6 out of 8 in the Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl499

b:31.8
occ:1.00
 N F:LEU418 3.1 20.7 1.0
O F:HOH1020 3.2 30.1 1.0
N F:LYS259 3.2 29.3 1.0
N F:ALA260 3.4 21.3 1.0
N F:SER419 3.5 29.6 1.0
O F:SER419 3.6 31.3 1.0
CA F:ALA260 3.6 23.4 1.0
C F:LYS259 3.6 24.8 1.0
CA F:GLY258 3.8 29.3 1.0
CB F:LEU418 3.8 22.4 1.0
CA F:LEU418 3.8 25.6 1.0
C F:GLY258 4.0 33.2 1.0
N F:GLY417 4.0 22.2 1.0
C F:GLY417 4.1 23.7 1.0
O F:LYS259 4.1 26.5 1.0
CA F:LYS259 4.1 30.9 1.0
CB F:ALA260 4.1 22.6 1.0
CB F:TYR416 4.1 27.1 1.0
CA F:GLY417 4.1 21.3 1.0
C F:LEU418 4.2 28.7 1.0
C F:TYR416 4.3 28.0 1.0
OG F:SER462 4.4 25.4 1.0
C F:SER419 4.5 26.8 1.0
CA F:SER419 4.6 29.6 1.0
CD F:PRO261 4.7 26.3 1.0
O F:TYR416 4.7 26.9 1.0
O F:HOH506 4.8 26.8 1.0
CG1 F:VAL439 4.9 30.3 1.0
CA F:TYR416 4.9 27.6 1.0
O F:HOH1015 4.9 33.3 1.0
C F:ALA260 5.0 29.9 1.0
CB F:LYS259 5.0 30.7 1.0

Chlorine binding site 7 out of 8 in 3k2w

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Chlorine binding site 7 out of 8 in the Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl499

b:49.8
occ:1.00
 O G:HOH952 3.0 34.8 1.0
N G:LEU418 3.0 30.6 1.0
N G:LYS259 3.2 43.3 1.0
N G:SER419 3.6 31.6 1.0
C G:LYS259 3.6 43.2 1.0
O G:SER419 3.7 36.8 1.0
N G:ALA260 3.7 33.0 1.0
O G:LYS259 3.8 47.4 1.0
CA G:GLY258 3.8 33.6 1.0
CA G:GLY417 3.8 40.3 1.0
CA G:LEU418 3.8 34.1 1.0
N G:GLY417 3.8 40.4 1.0
C G:GLY417 3.9 35.9 1.0
CB G:LEU418 3.9 35.6 1.0
CA G:ALA260 3.9 32.3 1.0
CB G:TYR416 3.9 37.4 1.0
C G:GLY258 4.0 42.1 1.0
CA G:LYS259 4.0 36.3 1.0
C G:TYR416 4.1 35.8 1.0
C G:LEU418 4.2 36.8 1.0
CB G:ALA260 4.3 26.9 1.0
OG G:SER462 4.3 35.7 1.0
O G:TYR416 4.4 38.5 1.0
C G:SER419 4.5 32.1 1.0
CA G:SER419 4.6 38.0 1.0
CA G:TYR416 4.7 38.5 1.0
O G:HOH1541 4.7 40.4 1.0
CD G:PRO261 4.8 35.4 1.0
CB G:LYS259 4.8 42.6 1.0
CG1 G:VAL439 4.9 40.3 1.0

Chlorine binding site 8 out of 8 in 3k2w

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Chlorine binding site 8 out of 8 in the Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica T6C within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl497

b:42.9
occ:1.00
 N H:LEU418 2.9 37.6 1.0
N H:LYS259 3.2 47.6 1.0
N H:GLY417 3.5 51.6 1.0
N H:ALA260 3.6 46.3 1.0
C H:LYS259 3.6 50.5 1.0
CA H:GLY258 3.6 43.1 1.0
N H:SER419 3.6 34.9 1.0
CB H:LEU418 3.6 45.3 1.0
CA H:LEU418 3.7 45.7 1.0
CB H:TYR416 3.7 30.5 1.0
C H:GLY258 3.8 57.4 1.0
CA H:ALA260 3.8 52.3 1.0
C H:GLY417 3.8 36.0 1.0
CA H:GLY417 3.8 43.9 1.0
O H:SER419 3.9 40.5 1.0
O H:LYS259 3.9 48.6 1.0
CA H:LYS259 4.0 50.1 0.5
CA H:LYS259 4.0 49.1 0.5
C H:TYR416 4.2 47.0 1.0
OG H:SER462 4.2 35.8 1.0
CB H:ALA260 4.2 42.6 1.0
C H:LEU418 4.2 35.4 1.0
CA H:TYR416 4.6 37.3 1.0
O H:HOH521 4.7 38.8 1.0
C H:SER419 4.7 41.8 1.0
CA H:SER419 4.7 28.3 1.0
O H:HOH1745 4.8 42.5 1.0
O H:GLY258 4.8 57.6 1.0
CG H:TYR416 4.8 50.4 1.0
O H:TYR416 4.9 37.9 1.0
CB H:LYS259 4.9 49.1 0.5
CB H:LYS259 5.0 46.9 0.5
CG H:LEU418 5.0 54.9 1.0
O H:GLY417 5.0 37.9 1.0
CD H:PRO261 5.0 36.1 1.0

Reference:

Y.Patskovsky, R.Toro, M.Rutter, J.M.Sauder, S.K.Burley, S.C.Almo. Crystal Structure of Betaine-Aldehyde Dehydrogenase From Pseudoalteromonas Atlantica To Be Published.
Page generated: Sat Jul 20 22:23:25 2024

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