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Potassium in PDB 6tld: Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2

Protein crystallography data

The structure of Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2, PDB code: 6tld was solved by T.B.Shaik, C.Romier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.61
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 70.640, 70.720, 98.050, 78.08, 75.69, 85.72
R / Rfree (%) 16.6 / 19.5

Other elements in 6tld:

The structure of Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2 also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Potassium Binding Sites:

The binding sites of Potassium atom in the Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2 (pdb code 6tld). 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 Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2, PDB code: 6tld:
Jump to Potassium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Potassium binding site 1 out of 8 in 6tld

Go back to Potassium Binding Sites List in 6tld
Potassium binding site 1 out of 8 in the Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2


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 Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K502

b:21.0
occ:1.00
 O A:ASP186 2.6 20.6 1.0
O A:VAL208 2.6 21.5 1.0
OD1 A:ASP184 2.7 19.4 1.0
O A:HIS188 2.8 21.8 1.0
O A:ASP184 2.8 20.5 1.0
OG A:SER207 2.9 22.4 1.0
N A:ASP186 3.3 22.1 1.0
CG A:ASP184 3.4 23.9 1.0
C A:ASP184 3.4 21.8 1.0
C A:ASP186 3.4 22.6 1.0
C A:VAL208 3.7 19.0 1.0
CA A:ASP186 3.7 22.4 1.0
C A:HIS188 3.8 20.4 1.0
CB A:ASP184 3.8 18.3 1.0
C A:LEU185 3.8 22.2 1.0
CB A:HIS209 3.8 17.4 1.0
CB A:ASP186 3.8 20.2 1.0
N A:VAL208 4.0 19.8 1.0
N A:LEU185 4.0 17.3 1.0
CB A:SER207 4.1 23.0 1.0
CA A:LEU185 4.2 18.3 1.0
CA A:ASP184 4.2 22.1 1.0
ND1 A:HIS209 4.3 23.6 1.0
OD2 A:ASP184 4.3 21.8 1.0
CA A:HIS209 4.4 19.1 1.0
N A:GLY190 4.4 21.4 1.0
CA A:SER207 4.4 21.1 1.0
N A:HIS188 4.5 19.3 1.0
N A:HIS209 4.5 20.8 1.0
CA A:HIS189 4.5 18.6 1.0
N A:HIS189 4.5 18.6 1.0
CA A:VAL208 4.5 22.8 1.0
C A:SER207 4.5 19.3 1.0
O A:LEU185 4.5 22.5 1.0
CG A:HIS209 4.6 21.6 1.0
N A:LEU187 4.7 20.8 1.0
C A:LEU187 4.7 21.0 1.0
C A:HIS189 4.7 21.2 1.0
CA A:HIS188 4.8 20.6 1.0
O A:HOH726 4.8 24.4 1.0
CE1 A:HIS141 4.9 24.3 1.0

Potassium binding site 2 out of 8 in 6tld

Go back to Potassium Binding Sites List in 6tld
Potassium binding site 2 out of 8 in the Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2


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 Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K503

b:24.4
occ:1.00
 O A:VAL203 2.5 25.6 1.0
O A:PHE197 2.5 25.1 1.0
OG A:SER243 2.6 26.2 1.0
O A:HOH731 2.8 24.4 1.0
O A:SER200 2.8 27.7 1.0
O A:SER243 3.4 22.8 1.0
CB A:SER243 3.5 23.7 1.0
C A:PHE197 3.5 20.6 1.0
C A:VAL203 3.8 19.7 1.0
C A:SER243 3.9 23.3 1.0
C A:SER200 4.0 27.7 1.0
CB A:PHE197 4.0 21.2 1.0
CA A:SER243 4.4 23.4 1.0
CA A:PHE197 4.4 21.7 1.0
N A:SER200 4.4 24.4 1.0
N A:TRP198 4.4 22.6 1.0
CA A:VAL204 4.4 22.4 1.0
CA A:TRP198 4.5 20.4 1.0
N A:VAL204 4.6 24.7 1.0
C A:TRP198 4.6 22.3 1.0
CA A:SER200 4.6 27.9 0.5
N A:THR205 4.6 21.4 1.0
N A:ALA244 4.6 23.0 1.0
CA A:SER200 4.6 27.9 0.5
O A:TRP198 4.7 23.0 1.0
OG1 A:THR205 4.7 21.8 1.0
CB A:SER200 4.8 26.9 0.5
CA A:VAL203 4.8 19.4 1.0
CG2 A:THR205 4.8 20.0 1.0
CB A:SER200 4.9 28.0 0.5
CB A:VAL203 4.9 24.9 1.0
O A:GLY240 4.9 23.7 1.0
N A:VAL203 4.9 21.2 1.0
N A:PRO201 4.9 23.1 1.0
C A:VAL204 5.0 20.6 1.0
CA A:ALA244 5.0 23.6 1.0

Potassium binding site 3 out of 8 in 6tld

Go back to Potassium Binding Sites List in 6tld
Potassium binding site 3 out of 8 in the Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2


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 Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K502

b:19.8
occ:1.00
 O B:VAL208 2.6 19.6 1.0
OD1 B:ASP184 2.7 17.2 1.0
O B:ASP186 2.7 20.4 1.0
O B:HIS188 2.8 19.6 1.0
O B:ASP184 2.8 20.6 1.0
OG B:SER207 2.8 22.1 1.0
CG B:ASP184 3.4 20.4 1.0
N B:ASP186 3.4 20.1 1.0
C B:ASP184 3.4 21.1 1.0
C B:ASP186 3.5 20.6 1.0
C B:VAL208 3.6 18.6 1.0
C B:HIS188 3.7 17.6 1.0
CB B:ASP184 3.8 18.7 1.0
CB B:HIS209 3.8 15.1 1.0
CA B:ASP186 3.8 15.6 1.0
CB B:ASP186 3.9 17.9 1.0
N B:VAL208 3.9 19.4 1.0
C B:LEU185 3.9 18.4 1.0
N B:LEU185 4.0 17.5 1.0
CB B:SER207 4.1 23.5 1.0
ND1 B:HIS209 4.2 20.4 1.0
CA B:ASP184 4.2 20.1 1.0
CA B:LEU185 4.3 19.2 1.0
OD2 B:ASP184 4.3 20.4 1.0
N B:GLY190 4.3 17.8 1.0
CA B:HIS209 4.4 21.9 1.0
CA B:SER207 4.4 19.8 1.0
CA B:HIS189 4.4 19.9 1.0
N B:HIS209 4.4 18.5 1.0
CA B:VAL208 4.5 21.1 1.0
C B:SER207 4.5 19.5 1.0
N B:HIS189 4.5 19.4 1.0
N B:HIS188 4.5 17.8 1.0
CG B:HIS209 4.5 16.4 1.0
O B:LEU185 4.6 20.1 1.0
C B:HIS189 4.7 17.3 1.0
CA B:HIS188 4.7 18.6 1.0
N B:LEU187 4.7 19.4 1.0
C B:LEU187 4.8 22.0 1.0
O B:HOH734 4.8 23.8 1.0
CE1 B:HIS141 5.0 19.6 1.0

Potassium binding site 4 out of 8 in 6tld

Go back to Potassium Binding Sites List in 6tld
Potassium binding site 4 out of 8 in the Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2


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 Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K503

b:22.8
occ:1.00
 OG B:SER243 2.5 24.0 1.0
O B:VAL203 2.6 24.0 1.0
O B:PHE197 2.6 22.6 1.0
O B:SER200 2.8 28.7 1.0
O B:HOH735 2.9 22.9 1.0
CB B:SER243 3.4 23.9 1.0
C B:PHE197 3.6 20.7 1.0
O B:SER243 3.6 26.0 1.0
C B:VAL203 3.8 21.6 1.0
CB B:PHE197 3.8 23.5 1.0
C B:SER200 4.0 27.4 1.0
C B:SER243 4.0 26.4 1.0
CA B:PHE197 4.3 20.2 1.0
CA B:SER243 4.4 21.4 1.0
N B:TRP198 4.5 21.8 1.0
N B:SER200 4.5 23.4 1.0
CA B:VAL204 4.5 23.1 1.0
N B:ALA244 4.6 22.9 1.0
CA B:TRP198 4.6 23.4 1.0
N B:VAL204 4.6 19.4 1.0
N B:THR205 4.6 20.8 1.0
CA B:SER200 4.7 27.6 0.5
C B:TRP198 4.7 25.3 1.0
CA B:SER200 4.7 27.6 0.5
O B:TRP198 4.7 22.2 1.0
OG1 B:THR205 4.8 19.4 1.0
CA B:VAL203 4.8 22.6 1.0
CB B:SER200 4.8 30.3 0.5
CG2 B:THR205 4.9 21.1 1.0
CB B:VAL203 4.9 23.3 1.0
CB B:SER200 4.9 30.7 0.5
O B:GLY240 4.9 23.7 1.0
N B:VAL203 4.9 21.3 1.0
N B:PRO201 5.0 24.6 1.0

Potassium binding site 5 out of 8 in 6tld

Go back to Potassium Binding Sites List in 6tld
Potassium binding site 5 out of 8 in the Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2


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 Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:K502

b:18.6
occ:1.00
 O C:VAL208 2.5 18.7 1.0
O C:ASP186 2.6 20.2 1.0
OD1 C:ASP184 2.7 18.9 1.0
O C:HIS188 2.8 18.9 1.0
O C:ASP184 2.8 18.7 1.0
OG C:SER207 2.9 20.0 1.0
N C:ASP186 3.4 17.2 1.0
CG C:ASP184 3.4 20.1 1.0
C C:ASP184 3.4 21.0 1.0
C C:ASP186 3.5 17.1 1.0
C C:VAL208 3.6 18.5 1.0
CA C:ASP186 3.8 17.4 1.0
CB C:ASP184 3.8 18.0 1.0
C C:HIS188 3.8 19.9 1.0
CB C:HIS209 3.8 16.3 1.0
C C:LEU185 3.8 19.2 1.0
CB C:ASP186 3.9 16.3 1.0
N C:VAL208 3.9 18.7 1.0
N C:LEU185 4.0 16.5 1.0
CB C:SER207 4.1 22.8 1.0
CA C:ASP184 4.2 18.9 1.0
CA C:LEU185 4.2 16.8 1.0
ND1 C:HIS209 4.3 20.0 1.0
OD2 C:ASP184 4.3 21.2 1.0
CA C:HIS209 4.3 19.9 1.0
N C:GLY190 4.4 19.9 1.0
CA C:SER207 4.4 22.6 1.0
N C:HIS209 4.4 19.7 1.0
CA C:VAL208 4.4 20.1 1.0
N C:HIS188 4.5 16.7 1.0
C C:SER207 4.5 20.7 1.0
CA C:HIS189 4.5 19.8 1.0
N C:HIS189 4.5 19.3 1.0
O C:LEU185 4.5 19.4 1.0
CG C:HIS209 4.5 20.2 1.0
N C:LEU187 4.7 18.7 1.0
O C:HOH778 4.7 22.7 1.0
C C:HIS189 4.7 20.1 1.0
C C:LEU187 4.8 19.1 1.0
CA C:HIS188 4.8 18.9 1.0
CG1 C:VAL208 5.0 21.2 1.0

Potassium binding site 6 out of 8 in 6tld

Go back to Potassium Binding Sites List in 6tld
Potassium binding site 6 out of 8 in the Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2


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 Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:K503

b:24.5
occ:1.00
 O C:VAL203 2.5 25.9 1.0
O C:PHE197 2.6 20.8 1.0
OG C:SER243 2.6 26.7 1.0
O C:HOH723 2.8 23.5 1.0
O C:SER200 2.9 27.2 1.0
O C:SER243 3.4 25.0 1.0
CB C:SER243 3.5 22.8 1.0
C C:PHE197 3.6 23.8 1.0
C C:VAL203 3.8 23.1 1.0
CB C:PHE197 3.9 22.9 1.0
C C:SER243 3.9 20.0 1.0
C C:SER200 4.0 30.1 1.0
CA C:PHE197 4.3 22.5 1.0
CA C:SER243 4.3 21.6 1.0
N C:SER200 4.4 25.6 1.0
CA C:VAL204 4.4 19.9 1.0
N C:TRP198 4.5 21.8 1.0
N C:THR205 4.5 19.0 1.0
N C:VAL204 4.5 20.1 1.0
N C:ALA244 4.6 21.4 1.0
CA C:SER200 4.6 31.4 0.5
CA C:TRP198 4.6 21.7 1.0
CA C:SER200 4.6 31.4 0.5
OG1 C:THR205 4.6 21.5 1.0
C C:TRP198 4.7 25.9 1.0
O C:TRP198 4.7 24.8 1.0
CG2 C:THR205 4.8 20.7 1.0
CB C:SER200 4.8 31.9 0.5
CA C:VAL203 4.8 21.3 1.0
CB C:SER200 4.8 32.1 0.5
CB C:VAL203 4.9 24.9 1.0
CA C:ALA244 4.9 21.8 1.0
C C:VAL204 4.9 21.3 1.0
O C:GLY240 4.9 23.1 1.0
CB C:ALA244 4.9 25.2 1.0
N C:PRO201 5.0 27.5 1.0

Potassium binding site 7 out of 8 in 6tld

Go back to Potassium Binding Sites List in 6tld
Potassium binding site 7 out of 8 in the Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2


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 Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:K503

b:21.1
occ:1.00
 O D:ASP186 2.6 20.4 1.0
O D:VAL208 2.6 21.2 1.0
O D:HIS188 2.7 21.9 1.0
OD1 D:ASP184 2.8 22.8 1.0
O D:ASP184 2.8 21.2 1.0
OG D:SER207 2.8 21.4 1.0
N D:ASP186 3.3 19.2 1.0
C D:ASP184 3.4 19.9 1.0
C D:ASP186 3.4 21.0 1.0
CG D:ASP184 3.5 23.5 1.0
C D:VAL208 3.6 21.3 1.0
CA D:ASP186 3.7 22.8 1.0
C D:HIS188 3.7 21.4 1.0
CB D:ASP186 3.8 17.8 1.0
CB D:ASP184 3.8 20.2 1.0
C D:LEU185 3.8 22.2 1.0
CB D:HIS209 3.9 22.0 1.0
N D:VAL208 4.0 21.9 1.0
CB D:SER207 4.0 19.8 1.0
N D:LEU185 4.1 20.7 1.0
CA D:ASP184 4.2 21.0 1.0
CA D:LEU185 4.3 20.1 1.0
ND1 D:HIS209 4.3 21.9 1.0
N D:GLY190 4.3 22.8 1.0
CA D:HIS209 4.4 20.0 1.0
OD2 D:ASP184 4.4 23.7 1.0
CA D:SER207 4.4 19.7 1.0
N D:HIS188 4.4 23.7 1.0
N D:HIS209 4.4 21.4 1.0
CA D:HIS189 4.4 21.5 1.0
N D:HIS189 4.5 20.3 1.0
CA D:VAL208 4.5 23.1 1.0
C D:SER207 4.5 21.7 1.0
O D:LEU185 4.6 22.5 1.0
CG D:HIS209 4.6 22.1 1.0
N D:LEU187 4.6 19.0 1.0
C D:HIS189 4.7 25.3 1.0
CA D:HIS188 4.7 20.7 1.0
C D:LEU187 4.7 20.6 1.0
O D:HOH714 4.8 23.8 1.0
CE1 D:HIS141 4.9 24.0 1.0

Potassium binding site 8 out of 8 in 6tld

Go back to Potassium Binding Sites List in 6tld
Potassium binding site 8 out of 8 in the Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2


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 Schistosoma Mansoni HDAC8 Complexed with A Triazole Hydroxamate Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:K504

b:24.3
occ:1.00
 O D:VAL203 2.5 23.9 1.0
O D:PHE197 2.6 22.9 1.0
OG D:SER243 2.7 28.0 1.0
O D:HOH735 2.8 21.7 1.0
O D:SER200 2.9 28.8 1.0
CB D:SER243 3.5 25.4 1.0
O D:SER243 3.5 27.6 1.0
C D:PHE197 3.6 23.2 1.0
C D:VAL203 3.8 25.0 1.0
C D:SER243 3.9 23.8 1.0
CB D:PHE197 3.9 23.6 1.0
C D:SER200 4.0 25.0 1.0
CA D:SER243 4.3 25.5 1.0
N D:SER200 4.4 27.3 1.0
CA D:PHE197 4.4 18.9 1.0
CA D:VAL204 4.4 26.1 1.0
N D:TRP198 4.5 21.8 1.0
N D:ALA244 4.5 22.9 1.0
N D:VAL204 4.6 22.5 1.0
CA D:SER200 4.6 25.3 1.0
N D:THR205 4.6 22.8 1.0
CA D:TRP198 4.6 23.0 1.0
C D:TRP198 4.7 24.3 1.0
O D:TRP198 4.7 26.2 1.0
CB D:SER200 4.7 31.2 1.0
CG2 D:THR205 4.7 20.0 1.0
OG1 D:THR205 4.8 22.4 1.0
CA D:VAL203 4.8 24.3 1.0
O D:GLY240 4.9 27.9 1.0
CB D:VAL203 4.9 21.9 1.0
CA D:ALA244 4.9 20.4 1.0
N D:VAL203 5.0 25.1 1.0
N D:PRO201 5.0 26.9 1.0
CB D:ALA244 5.0 21.9 1.0
C D:VAL204 5.0 24.9 1.0

Reference:

R.Holl, D.V.Kalinin, S.K.Jana, M.Pfafenrot, A.Chakrabarti, J.Melesina, T.B.Shaik, J.Lancelot, R.J.Pierce, W.Sippl, C.Romier, M.Jung. Structure-Based Design, Synthesis, and Biological Evaluation of Triazole-Based SMHDAC8 Inhibitors. Chemmedchem 2019.
ISSN: ESSN 1860-7187
PubMed: 31816172
DOI: 10.1002/CMDC.201900583
Page generated: Mon Aug 12 17:40:02 2024

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