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Potassium in PDB 4nea: 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289

Enzymatic activity of 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289

All present enzymatic activity of 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289:
1.2.1.8;

Protein crystallography data

The structure of 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289, PDB code: 4nea was solved by A.S.Halavaty, G.Minasov, J.Winsor, I.Dubrovska, L.Shuvalova, W.F.Anderson, Center For Structural Genomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.85 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.728, 142.073, 163.112, 90.00, 90.00, 90.00
R / Rfree (%) 14 / 18.8

Potassium Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Potassium atom in the 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289 (pdb code 4nea). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 16 binding sites of Potassium where determined in the 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289, PDB code: 4nea:
Jump to Potassium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Potassium binding site 1 out of 16 in 4nea

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Potassium binding site 1 out of 16 in the 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K502

b:21.9
occ:1.00
 O A:HOH735 2.5 32.4 1.0
O A:ILE29 2.6 27.0 1.0
OD1 A:ASP97 2.7 21.0 1.0
O A:ASP97 2.7 20.3 1.0
O A:ILE184 2.8 20.7 1.0
O A:HOH669 3.1 19.5 1.0
C A:ASP97 3.7 19.9 1.0
CG A:ASP97 3.7 20.7 1.0
CG2 A:ILE28 3.8 21.9 1.0
C A:ILE29 3.9 25.8 1.0
CA A:ASP97 3.9 19.9 1.0
C A:ILE184 3.9 19.5 1.0
CG2 A:THR185 4.0 20.8 1.0
N A:ILE29 4.2 25.6 1.0
CB A:ASP97 4.4 20.9 1.0
CA A:THR185 4.5 19.2 1.0
CD A:PRO31 4.5 20.3 1.0
O A:HOH853 4.5 29.4 1.0
CA A:ILE29 4.6 27.8 1.0
N A:THR185 4.7 19.8 1.0
OD2 A:ASP97 4.7 22.8 1.0
CB A:THR185 4.8 20.0 1.0
CG1 A:ILE29 4.9 34.6 1.0
N A:ASN30 4.9 22.8 1.0
N A:THR98 4.9 19.1 1.0
CA A:ILE184 5.0 20.0 1.0
CB A:ILE184 5.0 22.3 1.0
C A:ILE28 5.0 24.4 1.0

Potassium binding site 2 out of 16 in 4nea

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Potassium binding site 2 out of 16 in the 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K503

b:19.1
occ:1.00
 O A:GLY463 2.7 17.9 1.0
O A:LYS460 2.7 19.2 1.0
OD1 C:ASN251 2.7 21.2 1.0
O A:HOH647 2.8 18.1 1.0
O C:VAL249 2.8 19.8 1.0
O C:HOH667 2.8 23.7 1.0
O C:HOH712 3.8 27.6 1.0
C A:LYS460 3.8 19.3 1.0
C A:GLY463 3.8 18.1 1.0
CG C:ASN251 3.9 19.8 1.0
C C:VAL249 4.0 20.3 1.0
CG1 A:ILE464 4.1 17.4 1.0
N A:LYS460 4.1 19.2 1.0
CA A:LYS460 4.3 19.4 1.0
N C:ASN251 4.4 17.0 1.0
O A:HOH611 4.4 18.9 1.0
O C:HOH657 4.4 22.5 1.0
CG1 C:VAL249 4.5 22.1 1.0
ND2 C:ASN251 4.5 19.6 1.0
C A:TYR459 4.6 20.6 1.0
N A:ILE464 4.6 18.0 1.0
CA A:ILE464 4.6 17.9 1.0
O C:HOH641 4.7 21.7 1.0
CA C:THR250 4.7 19.3 1.0
N A:GLY463 4.8 17.4 1.0
N C:THR250 4.8 18.8 1.0
CB C:VAL249 4.8 21.8 1.0
CA A:GLY463 4.8 16.9 1.0
C C:THR250 4.9 19.0 1.0
N A:GLN461 4.9 19.3 1.0
CD1 A:ILE464 5.0 17.7 1.0

Potassium binding site 3 out of 16 in 4nea

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Potassium binding site 3 out of 16 in the 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K504

b:19.5
occ:1.00
 O C:GLY463 2.6 17.9 1.0
O C:LYS460 2.7 20.3 1.0
OD1 A:ASN251 2.7 20.7 1.0
O A:HOH652 2.7 18.0 1.0
O A:VAL249 2.8 19.1 1.0
O C:HOH640 2.9 18.7 1.0
O A:HOH1144 3.7 25.9 1.0
C C:LYS460 3.8 21.2 1.0
C C:GLY463 3.8 19.6 1.0
CG A:ASN251 3.9 21.8 1.0
CG1 C:ILE464 4.0 18.5 1.0
C A:VAL249 4.0 19.1 1.0
N C:LYS460 4.1 18.4 1.0
CA C:LYS460 4.2 20.6 1.0
N A:ASN251 4.3 18.0 1.0
O A:HOH621 4.4 21.2 1.0
O C:HOH621 4.5 17.8 1.0
CG1 A:VAL249 4.5 20.9 1.0
ND2 A:ASN251 4.6 23.5 1.0
CA A:THR250 4.6 18.9 1.0
C C:TYR459 4.6 19.0 1.0
CA C:ILE464 4.6 18.4 1.0
N C:ILE464 4.7 17.9 1.0
O C:HOH652 4.7 22.0 1.0
N C:GLY463 4.8 18.8 1.0
N A:THR250 4.8 18.4 1.0
C A:THR250 4.8 19.1 1.0
CB A:VAL249 4.8 20.6 1.0
CA C:GLY463 4.9 18.7 1.0
N C:GLN461 4.9 18.7 1.0
O A:ASP227 4.9 18.6 1.0
CB A:ASN251 5.0 20.1 1.0

Potassium binding site 4 out of 16 in 4nea

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Potassium binding site 4 out of 16 in the 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K505

b:43.6
occ:1.00
 O A:HOH610 2.3 42.0 1.0
O A:LEU477 2.6 17.1 1.0
O A:HOH848 2.7 48.8 1.0
O A:GLU474 2.9 18.8 1.0
O A:HOH772 2.9 29.1 1.0
OE1 A:GLU474 3.4 39.0 1.0
C A:LEU477 3.5 19.2 1.0
O A:HOH777 3.7 27.2 1.0
O A:HOH643 3.9 24.9 1.0
C A:GLU474 3.9 19.3 1.0
O A:HOH666 4.2 22.4 1.0
O A:HOH724 4.2 24.5 1.0
N A:VAL478 4.3 16.8 1.0
CA A:LEU477 4.3 17.5 1.0
CB A:LEU477 4.3 17.4 1.0
CB A:GLU474 4.3 25.8 1.0
OE1 C:GLU471 4.3 31.2 1.0
CA A:VAL478 4.3 17.5 1.0
CA A:GLU474 4.4 22.4 1.0
CD A:GLU474 4.5 35.7 1.0
O A:HOH771 4.5 30.4 1.0
N A:LEU477 4.5 16.6 1.0
O A:HOH933 4.7 47.2 1.0
O C:HOH755 4.7 37.4 1.0
N A:GLU475 5.0 18.1 1.0
N A:SER479 5.0 18.8 1.0
C A:VAL478 5.0 18.7 1.0
CG A:GLU474 5.0 33.8 1.0

Potassium binding site 5 out of 16 in 4nea

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Potassium binding site 5 out of 16 in the 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 5 of 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K506

b:28.5
occ:1.00
 O A:HOH1144 2.5 25.9 1.0
O A:VAL226 2.6 19.1 1.0
OG1 A:THR250 2.8 19.8 1.0
O A:LYS224 2.8 22.4 0.5
O A:HOH715 2.9 24.6 1.0
O A:ASN248 2.9 18.9 1.0
O A:LYS224 3.2 22.7 0.5
CB A:ASN248 3.6 23.6 1.0
O A:HOH644 3.7 26.4 1.0
C A:LYS224 3.8 21.4 0.5
C A:VAL226 3.9 19.3 1.0
C A:ASN248 3.9 20.2 1.0
C A:LYS224 3.9 22.6 0.5
CB A:THR250 4.0 19.8 1.0
O A:HOH661 4.1 23.1 1.0
CA A:THR250 4.2 18.9 1.0
O A:HIS223 4.2 21.9 1.0
CA A:LYS224 4.3 22.0 0.5
CA A:LYS224 4.3 24.5 0.5
CA A:ASN248 4.4 21.0 1.0
N A:THR250 4.4 18.4 1.0
N A:VAL226 4.4 20.5 1.0
CG2 A:THR250 4.5 19.1 1.0
C A:VAL249 4.6 19.1 1.0
O A:HOH652 4.6 18.0 1.0
CA A:VAL226 4.7 18.7 1.0
O A:VAL249 4.8 19.1 1.0
CG A:ASN248 4.8 25.1 1.0
N A:ASP227 4.8 16.7 1.0
CA A:ASP227 4.9 18.6 1.0
N A:GLU225 4.9 21.3 1.0
N A:VAL249 4.9 18.6 1.0
C A:GLU225 5.0 22.1 1.0

Potassium binding site 6 out of 16 in 4nea

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Potassium binding site 6 out of 16 in the 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 6 of 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K502

b:20.4
occ:1.00
 O B:GLY463 2.7 16.4 1.0
O B:LYS460 2.7 19.5 1.0
OD1 D:ASN251 2.7 20.2 1.0
O D:HOH627 2.7 19.8 1.0
O D:VAL249 2.8 20.4 1.0
O B:HOH619 2.9 19.6 1.0
C B:LYS460 3.8 19.6 1.0
O D:HOH603 3.8 29.8 1.0
CG D:ASN251 3.9 19.8 1.0
C B:GLY463 3.9 17.4 1.0
CG1 B:ILE464 4.0 18.9 1.0
C D:VAL249 4.0 20.4 1.0
N B:LYS460 4.2 18.7 1.0
N D:ASN251 4.3 17.6 1.0
CA B:LYS460 4.3 20.0 1.0
O B:HOH609 4.5 19.3 1.0
CG1 D:VAL249 4.5 21.2 1.0
O D:HOH637 4.5 23.8 1.0
ND2 D:ASN251 4.6 19.9 1.0
CA B:ILE464 4.7 17.1 1.0
C B:TYR459 4.7 18.8 1.0
CA D:THR250 4.7 18.8 1.0
N B:ILE464 4.7 18.1 1.0
N B:GLY463 4.8 16.9 1.0
O D:HOH641 4.8 19.6 1.0
N D:THR250 4.8 18.1 1.0
C D:THR250 4.8 19.1 1.0
CB D:VAL249 4.9 20.6 1.0
CA B:GLY463 4.9 16.9 1.0
N B:GLN461 4.9 18.2 1.0
O D:ASP227 4.9 17.9 1.0
O B:GLY458 4.9 19.9 1.0
CB D:ASN251 5.0 17.8 1.0

Potassium binding site 7 out of 16 in 4nea

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Potassium binding site 7 out of 16 in the 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 7 of 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K503

b:25.5
occ:1.00
 O B:HOH967 2.6 35.7 1.0
O B:ASP97 2.6 21.8 1.0
O B:ILE29 2.7 27.9 1.0
OD1 B:ASP97 2.7 24.1 1.0
O B:ILE184 2.8 22.6 1.0
O B:HOH710 3.1 24.1 1.0
C B:ASP97 3.6 21.9 1.0
CG2 B:ILE28 3.8 22.2 1.0
CG B:ASP97 3.8 23.8 1.0
C B:ILE29 3.9 27.2 1.0
CA B:ASP97 3.9 23.1 1.0
C B:ILE184 4.0 25.0 1.0
CG2 B:THR185 4.0 22.1 1.0
N B:ILE29 4.2 26.2 1.0
CB B:ASP97 4.4 21.9 1.0
O B:HOH910 4.5 36.0 1.0
CD B:PRO31 4.5 23.8 1.0
CA B:THR185 4.5 21.0 1.0
CA B:ILE29 4.6 28.3 1.0
N B:THR185 4.7 22.6 1.0
CG1 B:ILE29 4.8 36.6 1.0
OD2 B:ASP97 4.8 21.9 1.0
N B:THR98 4.8 22.9 1.0
CB B:THR185 4.9 21.0 1.0
N B:ASN30 4.9 24.8 1.0
CB B:ILE184 5.0 26.8 1.0
CA B:ILE184 5.0 25.0 1.0

Potassium binding site 8 out of 16 in 4nea

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Potassium binding site 8 out of 16 in the 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 8 of 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K504

b:18.9
occ:1.00
 O D:GLY463 2.6 17.3 1.0
O D:LYS460 2.7 22.1 1.0
OD1 B:ASN251 2.7 20.1 1.0
O B:HOH618 2.8 22.2 1.0
O B:VAL249 2.8 23.1 1.0
O D:HOH617 2.9 19.5 1.0
C D:LYS460 3.8 22.1 1.0
C D:GLY463 3.8 17.7 1.0
O B:HOH611 3.9 30.5 1.0
CG B:ASN251 3.9 20.2 1.0
C B:VAL249 4.0 22.5 1.0
CG1 D:ILE464 4.1 20.2 1.0
N D:LYS460 4.1 19.9 1.0
CA D:LYS460 4.3 21.3 1.0
N B:ASN251 4.3 17.4 1.0
O B:HOH665 4.3 26.6 1.0
O D:HOH624 4.5 19.2 1.0
ND2 B:ASN251 4.5 19.3 1.0
CG1 B:VAL249 4.5 24.9 1.0
N D:ILE464 4.6 16.9 1.0
CA B:THR250 4.6 18.5 1.0
CA D:ILE464 4.6 16.9 1.0
C D:TYR459 4.7 22.3 1.0
CB B:VAL249 4.8 23.2 1.0
N D:GLY463 4.8 17.8 1.0
N B:THR250 4.8 19.4 1.0
O B:HOH678 4.8 23.0 1.0
C B:THR250 4.9 17.4 1.0
CA D:GLY463 4.9 18.0 1.0
N D:GLN461 4.9 20.1 1.0
O B:ASP227 5.0 18.7 1.0

Potassium binding site 9 out of 16 in 4nea

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Potassium binding site 9 out of 16 in the 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 9 of 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K505

b:38.4
occ:1.00
 O B:HOH907 2.6 40.0 1.0
O B:LEU477 2.6 16.4 1.0
O B:HOH901 2.6 44.6 1.0
O B:GLU474 2.8 15.8 0.5
O B:HOH737 2.9 29.9 1.0
O B:GLU474 2.9 16.2 0.5
OE2 B:GLU474 3.4 27.6 0.5
C B:LEU477 3.5 19.1 1.0
O B:HOH833 3.6 28.1 1.0
CG B:GLU474 3.8 27.5 0.5
C B:GLU474 3.8 18.1 0.5
O B:HOH673 3.8 24.2 1.0
CD B:GLU474 4.0 29.1 0.5
C B:GLU474 4.0 17.8 0.5
O B:HOH696 4.1 22.8 1.0
O B:HOH662 4.1 22.3 1.0
N B:VAL478 4.3 17.3 1.0
CA B:VAL478 4.3 17.6 1.0
CB B:LEU477 4.3 18.3 1.0
OE1 D:GLU471 4.3 30.1 1.0
CA B:LEU477 4.3 17.9 1.0
O B:HOH811 4.4 35.0 1.0
CB B:GLU474 4.4 22.1 0.5
CA B:GLU474 4.5 19.8 0.5
N B:LEU477 4.6 18.3 1.0
CA B:GLU474 4.6 20.0 0.5
CB B:GLU474 4.7 22.5 0.5
N B:GLU475 4.8 19.3 0.5
OE1 B:GLU474 4.9 27.2 0.5
O D:HOH803 4.9 32.1 1.0

Potassium binding site 10 out of 16 in 4nea

Go back to Potassium Binding Sites List in 4nea
Potassium binding site 10 out of 16 in the 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 10 of 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K506

b:38.0
occ:1.00
 O B:HOH611 2.3 30.5 1.0
O B:VAL226 2.7 18.7 1.0
OG1 B:THR250 2.7 18.0 1.0
O B:HOH785 2.8 33.8 1.0
O B:LYS224 2.9 23.8 0.5
O B:LYS224 3.1 25.2 0.5
O B:ASN248 3.1 22.8 1.0
CB B:ASN248 3.5 24.6 1.0
O B:HOH675 3.7 29.2 1.0
C B:VAL226 3.8 19.2 1.0
C B:LYS224 3.9 22.8 0.5
C B:LYS224 3.9 23.6 0.5
CB B:THR250 3.9 19.4 1.0
C B:ASN248 4.0 22.7 1.0
O B:HOH646 4.1 22.2 1.0
O B:HIS223 4.2 22.4 1.0
CG2 B:THR250 4.3 19.1 1.0
CA B:LYS224 4.3 23.1 0.5
CA B:LYS224 4.3 24.3 0.5
CA B:THR250 4.3 18.5 1.0
N B:VAL226 4.4 20.5 1.0
CA B:ASN248 4.4 23.6 1.0
O B:HOH618 4.5 22.2 1.0
N B:THR250 4.5 19.4 1.0
CG B:ASN248 4.7 28.1 1.0
CA B:VAL226 4.7 18.7 1.0
N B:ASP227 4.8 18.9 1.0
CA B:ASP227 4.8 18.5 1.0
C B:VAL249 4.8 22.5 1.0
O B:VAL249 4.9 23.1 1.0
N B:GLU225 4.9 22.9 1.0
C B:GLU225 5.0 21.4 1.0

Reference:

A.S.Halavaty, G.Minasov, J.Winsor, I.Dubrovska, L.Shuvalova, W.F.Anderson. 1.90 Angstrom Resolution Crystal Structure of Betaine Aldehyde Dehydrogenase (Betb) From Staphylococcus Aureus in Complex with Nad+ and Bme-Free CYS289 To Be Published.
Page generated: Mon Aug 12 11:39:22 2024

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