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Potassium in PDB 8cg1: Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12

Enzymatic activity of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12

All present enzymatic activity of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12:
3.3.1.1;

Protein crystallography data

The structure of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12, PDB code: 8cg1 was solved by P.H.Malecki, M.Gawel, M.Stepniewska, K.Brzezinski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.68 / 2.02
Space group P 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 109.409, 103.215, 175.493, 90, 99.57, 90
R / Rfree (%) 18.2 / 21.8

Potassium Binding Sites:

The binding sites of Potassium atom in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12 (pdb code 8cg1). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 8 binding sites of Potassium where determined in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12, PDB code: 8cg1:
Jump to Potassium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Potassium binding site 1 out of 8 in 8cg1

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Potassium binding site 1 out of 8 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K503

b:27.4
occ:1.00
 O A:HIS382 2.7 24.3 1.0
O A:THR380 2.8 27.6 1.0
O A:HOH743 2.8 28.0 1.0
O A:HOH738 2.9 24.2 1.0
OG1 A:THR380 2.9 24.9 1.0
O B:HOH719 3.1 23.6 1.0
OE1 A:GLN65 3.1 24.9 1.0
NE2 A:GLN65 3.4 23.2 1.0
CD A:GLN65 3.4 25.4 1.0
CB A:THR380 3.5 26.0 1.0
C A:HIS382 3.6 26.7 1.0
C A:THR380 3.6 25.4 1.0
O A:GLY381 3.7 23.3 1.0
CA A:PRO383 4.0 25.9 1.0
C A:GLY381 4.1 24.5 1.0
N6 A:ADE502 4.1 24.8 1.0
N A:PRO383 4.1 24.8 1.0
CA A:THR380 4.2 24.5 1.0
CB B:ASP216 4.3 25.4 1.0
O A:HOH852 4.4 28.7 1.0
N A:HIS382 4.4 24.0 1.0
CG B:ASP216 4.5 28.8 1.0
N A:GLY381 4.5 26.3 1.0
CG A:GLN65 4.6 26.0 1.0
CA A:HIS382 4.6 25.2 1.0
OD1 B:ASP216 4.6 25.3 1.0
C A:PRO383 4.7 26.6 1.0
CA A:GLY381 4.7 24.3 1.0
N A:SER384 4.7 26.3 1.0
CG2 A:THR380 4.8 25.9 1.0
O B:ASP216 4.9 25.1 1.0
OE1 A:GLN91 4.9 27.6 1.0

Potassium binding site 2 out of 8 in 8cg1

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Potassium binding site 2 out of 8 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K504

b:30.2
occ:1.00
 OG1 B:THR380 2.7 28.5 1.0
O B:HIS382 2.7 31.4 1.0
O B:THR380 2.8 29.3 1.0
O B:HOH770 2.9 27.8 1.0
O B:HOH671 2.9 28.6 1.0
O A:HOH680 3.1 26.9 1.0
OE1 B:GLN65 3.2 28.6 1.0
NE2 B:GLN65 3.4 31.3 1.0
CD B:GLN65 3.5 31.6 1.0
CB B:THR380 3.5 28.8 1.0
C B:THR380 3.6 28.8 1.0
C B:HIS382 3.6 29.3 1.0
O B:GLY381 3.9 28.0 1.0
CA B:PRO383 4.0 29.6 1.0
N6 B:ADE502 4.1 29.1 1.0
C B:GLY381 4.1 28.4 1.0
N B:PRO383 4.2 29.1 1.0
CA B:THR380 4.2 28.6 1.0
CB A:ASP216 4.3 30.3 1.0
N B:HIS382 4.5 28.9 1.0
CG A:ASP216 4.5 30.1 1.0
N B:GLY381 4.5 28.4 1.0
O B:HOH842 4.6 30.1 1.0
OD1 A:ASP216 4.6 29.1 1.0
C B:PRO383 4.7 30.5 1.0
CA B:HIS382 4.7 28.9 1.0
CG B:GLN65 4.7 29.3 1.0
N B:SER384 4.7 27.2 1.0
CA B:GLY381 4.8 28.5 1.0
OE1 B:GLN91 4.8 34.6 1.0
CG2 B:THR380 4.8 28.5 1.0
O A:ASP216 4.9 26.7 1.0
OD2 A:ASP216 5.0 31.4 1.0

Potassium binding site 3 out of 8 in 8cg1

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Potassium binding site 3 out of 8 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:K504

b:33.3
occ:1.00
 O C:THR380 2.7 33.4 1.0
O C:HIS382 2.7 34.5 1.0
OG1 C:THR380 2.9 36.8 1.0
O C:HOH763 2.9 32.8 1.0
O D:HOH700 2.9 32.9 1.0
O C:HOH688 3.0 36.1 1.0
OE1 C:GLN65 3.1 33.2 1.0
NE2 C:GLN65 3.4 33.2 1.0
CD C:GLN65 3.5 33.4 1.0
CB C:THR380 3.5 35.6 1.0
C C:THR380 3.6 34.9 1.0
C C:HIS382 3.7 33.3 1.0
O C:GLY381 3.9 35.3 1.0
N6 C:ADE502 4.0 41.1 1.0
CA C:PRO383 4.1 31.8 1.0
C C:GLY381 4.1 35.0 1.0
CA C:THR380 4.2 35.2 1.0
N C:PRO383 4.3 32.5 1.0
O C:HOH837 4.4 38.4 1.0
CB D:ASP216 4.4 31.2 1.0
N C:HIS382 4.4 35.1 1.0
CG D:ASP216 4.6 32.2 1.0
N C:GLY381 4.6 33.2 1.0
OE1 C:GLN91 4.6 36.7 1.0
CG C:GLN65 4.7 33.5 1.0
OD1 D:ASP216 4.7 34.4 1.0
CA C:HIS382 4.7 33.1 1.0
CA C:GLY381 4.8 33.6 1.0
C C:PRO383 4.8 32.8 1.0
CG2 C:THR380 4.8 32.9 1.0
N C:SER384 4.9 32.2 1.0
O D:ASP216 5.0 32.4 1.0

Potassium binding site 4 out of 8 in 8cg1

Go back to Potassium Binding Sites List in 8cg1
Potassium binding site 4 out of 8 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:K504

b:29.2
occ:1.00
 O D:THR380 2.8 31.4 1.0
O D:HIS382 2.8 30.9 1.0
O D:HOH791 2.8 30.9 1.0
O D:HOH694 2.8 31.3 1.0
OG1 D:THR380 2.8 32.2 1.0
O C:HOH735 3.0 32.1 1.0
OE1 D:GLN65 3.2 30.6 1.0
NE2 D:GLN65 3.3 27.7 1.0
CB D:THR380 3.4 32.1 1.0
CD D:GLN65 3.5 31.9 1.0
C D:THR380 3.6 32.1 1.0
C D:HIS382 3.7 29.8 1.0
O D:GLY381 3.9 28.2 1.0
N6 D:ADE502 3.9 36.2 1.0
CA D:PRO383 4.1 29.5 1.0
CA D:THR380 4.2 30.2 1.0
C D:GLY381 4.2 30.0 1.0
N D:PRO383 4.3 29.6 1.0
CB C:ASP216 4.4 30.1 1.0
O D:HOH843 4.5 35.9 1.0
N D:HIS382 4.5 30.1 1.0
N D:GLY381 4.6 30.2 1.0
CG C:ASP216 4.6 34.1 1.0
CG D:GLN65 4.7 30.6 1.0
CG2 D:THR380 4.7 29.0 1.0
C D:PRO383 4.7 31.0 1.0
N D:SER384 4.7 30.5 1.0
CA D:HIS382 4.8 28.5 1.0
OE1 D:GLN91 4.8 35.0 1.0
CA D:GLY381 4.8 30.4 1.0
OD1 C:ASP216 4.8 30.4 1.0
O C:HOH795 4.9 36.3 1.0
O C:ASP216 5.0 31.8 1.0

Potassium binding site 5 out of 8 in 8cg1

Go back to Potassium Binding Sites List in 8cg1
Potassium binding site 5 out of 8 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 5 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:K503

b:28.1
occ:1.00
 O G:THR380 2.7 28.6 1.0
O G:HIS382 2.7 28.0 1.0
OG1 G:THR380 2.8 26.9 1.0
O G:HOH744 2.8 28.8 1.0
O G:HOH736 2.9 25.2 1.0
O H:HOH689 3.0 28.5 1.0
OE1 G:GLN65 3.1 26.9 1.0
NE2 G:GLN65 3.3 27.5 1.0
CD G:GLN65 3.4 27.6 1.0
CB G:THR380 3.5 27.6 1.0
C G:THR380 3.6 25.5 1.0
C G:HIS382 3.7 27.1 1.0
O G:GLY381 3.8 23.5 1.0
CA G:PRO383 4.0 24.8 1.0
N6 G:ADE502 4.1 30.1 1.0
C G:GLY381 4.1 27.2 1.0
CA G:THR380 4.2 26.9 1.0
N G:PRO383 4.2 28.9 1.0
CB H:ASP216 4.3 27.3 1.0
O G:HOH824 4.4 32.5 1.0
CG H:ASP216 4.5 28.7 1.0
N G:GLY381 4.5 26.5 1.0
N G:HIS382 4.6 28.3 1.0
CG G:GLN65 4.6 25.6 1.0
OD1 H:ASP216 4.6 28.2 1.0
C G:PRO383 4.7 27.4 1.0
CA G:GLY381 4.7 24.7 1.0
CA G:HIS382 4.8 27.7 1.0
N G:SER384 4.8 28.9 1.0
CG2 G:THR380 4.8 25.1 1.0
OE1 G:GLN91 4.8 30.4 1.0
O H:ASP216 4.9 27.3 1.0

Potassium binding site 6 out of 8 in 8cg1

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Potassium binding site 6 out of 8 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 6 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:K505

b:31.3
occ:1.00
 O H:HOH687 2.7 31.0 1.0
O H:HIS382 2.7 28.4 1.0
O H:HOH754 2.8 26.4 1.0
O H:THR380 2.8 30.8 1.0
OG1 H:THR380 2.9 27.1 1.0
O G:HOH690 3.0 28.4 1.0
OE1 H:GLN65 3.3 31.8 1.0
NE2 H:GLN65 3.4 27.6 1.0
CD H:GLN65 3.5 30.2 1.0
C H:HIS382 3.6 27.3 1.0
CB H:THR380 3.6 28.4 1.0
C H:THR380 3.7 27.4 1.0
O H:GLY381 3.8 28.1 1.0
CA H:PRO383 4.0 26.1 1.0
C H:GLY381 4.1 30.3 1.0
N H:PRO383 4.2 28.4 1.0
N6 H:ADE502 4.2 32.8 1.0
CB G:ASP216 4.3 30.8 1.0
CA H:THR380 4.3 28.9 1.0
N H:HIS382 4.4 27.2 1.0
O H:HOH825 4.4 32.1 1.0
CG G:ASP216 4.5 29.1 1.0
OD1 G:ASP216 4.6 30.0 1.0
CA H:HIS382 4.6 28.8 1.0
N H:GLY381 4.6 27.2 1.0
CG H:GLN65 4.7 27.5 1.0
C H:PRO383 4.7 28.9 1.0
N H:SER384 4.7 29.0 1.0
CA H:GLY381 4.8 29.9 1.0
OE1 H:GLN91 4.9 32.6 1.0
CG2 H:THR380 4.9 28.2 1.0
O G:ASP216 4.9 29.1 1.0

Potassium binding site 7 out of 8 in 8cg1

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Potassium binding site 7 out of 8 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 7 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12 within 5.0Å range:
probe atom residue distance (Å) B Occ
I:K504

b:28.6
occ:1.00
 O I:HIS382 2.7 29.4 1.0
OG1 I:THR380 2.7 32.3 1.0
O I:HOH734 2.8 31.4 1.0
O I:THR380 2.8 31.7 1.0
O I:HOH765 2.9 29.0 1.0
O J:HOH773 3.0 30.9 1.0
OE1 I:GLN65 3.2 29.4 1.0
NE2 I:GLN65 3.3 29.8 1.0
CD I:GLN65 3.4 29.3 1.0
CB I:THR380 3.4 29.2 1.0
C I:THR380 3.6 30.0 1.0
C I:HIS382 3.7 28.4 1.0
O I:GLY381 3.8 27.2 1.0
N6 I:ADE502 4.0 30.2 1.0
CA I:PRO383 4.1 25.7 1.0
C I:GLY381 4.1 29.0 1.0
CA I:THR380 4.2 27.8 1.0
N I:PRO383 4.3 25.8 1.0
CB J:ASP216 4.4 29.9 1.0
N I:HIS382 4.5 29.8 1.0
N I:GLY381 4.6 28.5 1.0
CG I:GLN65 4.6 29.0 1.0
O I:HOH869 4.6 37.7 1.0
CG J:ASP216 4.6 29.6 1.0
C I:PRO383 4.7 27.7 1.0
OD1 J:ASP216 4.7 30.4 1.0
CG2 I:THR380 4.7 29.9 1.0
CA I:HIS382 4.7 27.8 1.0
N I:SER384 4.7 27.7 1.0
CA I:GLY381 4.8 27.6 1.0
OE1 I:GLN91 4.8 33.9 1.0
O J:ASP216 5.0 30.4 1.0

Potassium binding site 8 out of 8 in 8cg1

Go back to Potassium Binding Sites List in 8cg1
Potassium binding site 8 out of 8 in the Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 8 of Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with F2X-Entry Library Fragment H12 within 5.0Å range:
probe atom residue distance (Å) B Occ
J:K503

b:31.2
occ:1.00
 O J:THR380 2.7 28.5 1.0
O J:HIS382 2.7 30.4 1.0
OG1 J:THR380 2.8 27.5 1.0
O J:HOH735 2.8 29.6 1.0
OE1 J:GLN65 3.0 31.7 1.0
O J:HOH780 3.0 26.7 1.0
CD J:GLN65 3.3 30.1 1.0
O I:HOH608 3.3 29.4 1.0
NE2 J:GLN65 3.3 28.6 1.0
CB J:THR380 3.5 30.8 1.0
C J:THR380 3.6 28.7 1.0
C J:HIS382 3.7 28.9 1.0
O J:GLY381 3.7 29.1 1.0
N6 J:ADE502 4.0 41.2 1.0
C J:GLY381 4.0 31.4 1.0
CA J:PRO383 4.1 28.9 1.0
CA J:THR380 4.2 28.1 1.0
N J:PRO383 4.3 27.6 1.0
O J:HOH825 4.4 31.4 1.0
CB I:ASP216 4.4 26.8 1.0
N J:HIS382 4.4 28.6 1.0
N J:GLY381 4.5 27.1 1.0
CG J:GLN65 4.5 29.5 1.0
CG I:ASP216 4.6 28.5 1.0
CA J:HIS382 4.7 28.4 1.0
CA J:GLY381 4.7 28.0 1.0
OD1 I:ASP216 4.8 29.4 1.0
C J:PRO383 4.8 28.0 1.0
N J:SER384 4.8 29.5 1.0
CG2 J:THR380 4.8 28.7 1.0
OE1 J:GLN91 4.9 32.8 1.0

Reference:

P.H.Malecki, M.Gawel, M.Stepniewska, K.Brzezinski. Crystal Structure of S-Adenosyl-L-Homocysteine Hydrolase From P. Aeruginosa in Complex with Fragment F2X-Entry H12 To Be Published.
Page generated: Mon Aug 12 22:41:39 2024

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