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Potassium in PDB 7pwy: Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025

Enzymatic activity of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025

All present enzymatic activity of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025:
4.1.1.45;

Protein crystallography data

The structure of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025, PDB code: 7pwy was solved by M.Cianci, N.Giacche, A.Carotti, P.Liscio, A.Amici, L.Cialabrini, F.Defranco, R.Pellicciari, N.Raffaelli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.33 / 2.50
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 153.41, 92.579, 103.97, 90, 90, 90
R / Rfree (%) 21.1 / 25.2

Other elements in 7pwy:

The structure of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025 also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Potassium Binding Sites:

The binding sites of Potassium atom in the Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025 (pdb code 7pwy). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 6 binding sites of Potassium where determined in the Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025, PDB code: 7pwy:
Jump to Potassium binding site number: 1; 2; 3; 4; 5; 6;

Potassium binding site 1 out of 6 in 7pwy

Go back to Potassium Binding Sites List in 7pwy
Potassium binding site 1 out of 6 in the Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K403

b:56.0
occ:1.00
 O A:LYS168 2.8 59.4 1.0
O A:LEU328 2.8 40.0 1.0
O A:PRO139 2.8 48.0 1.0
OG A:SER170 2.8 57.6 1.0
O A:HOH636 3.3 60.2 1.0
O A:HOH619 3.5 53.2 1.0
C A:LEU328 3.6 52.0 1.0
N A:SER170 3.6 44.3 1.0
C A:LYS168 3.7 51.8 1.0
C A:PRO139 3.9 42.1 1.0
CB A:SER170 4.0 48.8 1.0
CA A:CYS169 4.1 53.2 1.0
CA A:PRO139 4.2 34.8 1.0
CB A:PRO139 4.2 43.2 1.0
N A:CYS169 4.2 51.4 1.0
C A:CYS169 4.2 49.3 1.0
CA A:LEU328 4.3 42.8 1.0
N A:GLY329 4.4 47.8 1.0
O A:HOH542 4.4 46.3 1.0
CA A:SER170 4.4 47.9 1.0
O A:PHE327 4.4 50.9 1.0
CA A:GLY329 4.5 49.9 1.0
CA A:LYS168 4.8 57.2 1.0
CB A:LYS168 4.8 55.7 1.0

Potassium binding site 2 out of 6 in 7pwy

Go back to Potassium Binding Sites List in 7pwy
Potassium binding site 2 out of 6 in the Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K404

b:70.4
occ:1.00
 O A:HOH538 2.8 42.4 1.0
OE2 A:GLU298 2.9 43.6 1.0
OE1 A:GLU298 3.0 46.4 1.0
CA A:GLY302 3.2 40.5 1.0
N A:ILE305 3.3 36.3 1.0
CD A:GLU298 3.3 43.4 1.0
N A:GLY302 3.4 43.8 1.0
C A:GLY302 3.4 40.9 1.0
N A:LEU304 3.4 43.7 1.0
CB A:LEU304 3.5 42.5 1.0
CG1 A:ILE305 3.7 39.9 1.0
N A:LYS303 3.8 42.4 1.0
CD1 A:LEU288 3.8 41.0 1.0
CA A:LEU304 3.8 38.5 1.0
CD1 A:ILE305 3.8 44.0 1.0
O A:GLY302 3.9 46.4 1.0
O A:HOH504 3.9 43.7 1.0
CB A:ILE305 4.0 51.0 1.0
C A:LEU304 4.0 42.7 1.0
CA A:ILE305 4.2 49.1 1.0
C A:LYS303 4.4 41.7 1.0
CG A:LEU304 4.5 40.4 1.0
C A:PRO301 4.6 44.5 1.0
CA A:LYS303 4.7 46.2 1.0
CG A:GLU298 4.8 41.5 1.0
CD2 A:LEU304 4.8 37.9 1.0
O A:HOH562 4.9 41.1 1.0

Potassium binding site 3 out of 6 in 7pwy

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Potassium binding site 3 out of 6 in the Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K403

b:55.7
occ:1.00
 O B:LYS168 2.7 61.6 1.0
O B:PRO139 2.8 58.5 1.0
O B:LEU328 2.8 57.8 1.0
OG B:SER170 2.9 57.0 1.0
C B:LEU328 3.6 57.1 1.0
N B:SER170 3.7 53.2 1.0
O B:HOH542 3.7 62.9 1.0
C B:LYS168 3.8 54.7 1.0
C B:PRO139 3.8 49.2 1.0
CB B:SER170 4.1 51.8 1.0
CA B:PRO139 4.2 53.8 1.0
CA B:CYS169 4.2 48.0 1.0
O B:HOH548 4.3 51.8 1.0
C B:CYS169 4.4 49.8 1.0
N B:GLY329 4.4 56.6 1.0
CA B:LEU328 4.4 57.8 1.0
N B:CYS169 4.4 56.6 1.0
CB B:PRO139 4.4 42.1 1.0
NZ B:LYS219 4.4 80.7 1.0
CA B:SER170 4.5 48.6 1.0
O B:PHE327 4.5 56.8 1.0
CA B:GLY329 4.5 49.9 1.0
CB B:LYS168 4.8 62.3 1.0
CA B:LYS168 4.9 49.0 1.0
N B:GLY140 5.0 47.3 1.0

Potassium binding site 4 out of 6 in 7pwy

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Potassium binding site 4 out of 6 in the Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K404

b:81.0
occ:1.00
 OE1 B:GLN120 2.7 59.4 0.3
O B:HOH557 2.9 62.8 1.0
O B:VAL147 3.1 45.0 1.0
OD1 B:ASN148 3.2 51.7 1.0
CB B:ASN148 3.3 44.0 1.0
CE3 B:TRP150 3.4 43.4 1.0
CD2 B:TRP150 3.5 38.6 1.0
CG B:ASN148 3.7 49.8 1.0
CZ3 B:TRP150 3.7 45.0 1.0
CE2 B:TRP150 3.8 44.4 1.0
CD B:GLN120 3.9 52.9 0.3
C B:VAL147 3.9 43.0 1.0
CG B:TRP150 4.0 48.4 1.0
CH2 B:TRP150 4.0 44.7 1.0
CG1 B:VAL147 4.1 40.8 1.0
CZ2 B:TRP150 4.1 46.4 1.0
CA B:ASN148 4.3 47.5 1.0
N B:GLU149 4.4 48.1 1.0
N B:ASN148 4.4 41.4 1.0
NE1 B:TRP150 4.4 38.8 1.0
CB B:GLN120 4.5 47.5 0.7
CA B:GLN120 4.6 61.7 0.7
CD1 B:TRP150 4.6 51.2 1.0
CA B:GLN120 4.6 59.5 0.3
CB B:VAL147 4.6 41.8 1.0
NE2 B:GLN120 4.6 48.5 0.3
CB B:TRP150 4.6 42.1 1.0
O B:HOH585 4.6 93.3 1.0
CB B:GLN120 4.7 48.2 0.3
N B:TRP150 4.7 53.3 1.0
C B:ASN148 4.8 53.7 1.0
O B:GLN120 4.8 55.0 1.0
CG B:GLN120 4.9 51.1 0.3
CA B:VAL147 4.9 35.7 1.0
ND2 B:ASN148 5.0 44.3 1.0

Potassium binding site 5 out of 6 in 7pwy

Go back to Potassium Binding Sites List in 7pwy
Potassium binding site 5 out of 6 in the Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 5 of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:K402

b:79.5
occ:1.00
 O C:LYS168 2.7 85.7 1.0
O C:LEU328 2.7 79.8 1.0
O C:PRO139 2.8 70.8 1.0
OG C:SER170 3.0 70.6 1.0
NZ C:LYS219 3.5 88.2 1.0
C C:LEU328 3.6 79.8 1.0
C C:LYS168 3.7 84.0 1.0
N C:SER170 3.7 71.8 1.0
C C:PRO139 3.8 71.7 1.0
CB C:SER170 4.0 68.1 1.0
CA C:PRO139 4.1 72.8 1.0
CA C:LEU328 4.2 73.0 1.0
CA C:CYS169 4.2 68.9 1.0
C C:CYS169 4.2 78.7 1.0
CE C:LYS219 4.3 89.6 1.0
N C:CYS169 4.4 77.3 1.0
CA C:SER170 4.4 71.8 1.0
CB C:PRO139 4.4 72.7 1.0
N C:GLY329 4.5 75.7 1.0
O C:PHE327 4.5 75.3 1.0
CA C:GLY329 4.7 80.6 1.0
CB C:LYS168 4.7 72.7 1.0
CA C:LYS168 4.8 74.2 1.0
N C:GLY140 4.9 61.6 1.0

Potassium binding site 6 out of 6 in 7pwy

Go back to Potassium Binding Sites List in 7pwy
Potassium binding site 6 out of 6 in the Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 6 of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:K402

b:82.9
occ:1.00
 O D:LYS168 2.7 76.7 1.0
O D:LEU328 2.8 65.8 1.0
OG D:SER170 3.0 67.3 1.0
O D:PRO139 3.1 78.1 1.0
C D:LEU328 3.5 68.0 1.0
C D:LYS168 3.7 78.6 1.0
N D:SER170 3.9 77.1 1.0
C D:PRO139 4.1 78.7 1.0
N D:GLY329 4.2 67.5 1.0
CB D:SER170 4.2 74.4 1.0
CA D:LEU328 4.2 60.1 1.0
O D:PHE327 4.3 61.0 1.0
C D:CYS169 4.3 77.3 1.0
CA D:CYS169 4.3 71.7 1.0
N D:CYS169 4.4 75.5 1.0
CA D:GLY329 4.4 67.8 1.0
CB D:PRO139 4.4 66.7 1.0
CA D:PRO139 4.5 63.8 1.0
CA D:SER170 4.5 72.4 1.0
CB D:LYS168 4.7 73.5 1.0
CA D:LYS168 4.7 84.3 1.0
O D:GLY329 4.9 73.4 1.0

Reference:

M.Cianci, N.Giacche, L.Cialabrini, A.Carotti, P.Liscio, E.Rosatelli, F.De Franco, M.Gasparrini, J.Robertson, A.Amici, N.Raffaelli, R.Pellicciari. Structural Basis of Human Dimeric Alpha-Amino-Beta-Carboxymuconate-Epsilon-Semialdehyde Decarboxylase Inhibition with Tes-1025. Front Mol Biosci V. 9 34700 2022.
ISSN: ESSN 2296-889X
PubMed: 35463964
DOI: 10.3389/FMOLB.2022.834700
Page generated: Mon Aug 12 19:58:38 2024

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