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Chlorine in PDB 6htg: Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Benzohydroxamate Inhibitor 4

Enzymatic activity of Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Benzohydroxamate Inhibitor 4

All present enzymatic activity of Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Benzohydroxamate Inhibitor 4:
3.5.1.98;

Protein crystallography data

The structure of Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Benzohydroxamate Inhibitor 4, PDB code: 6htg was solved by T.B.Shaik, M.Marek, C.Romier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.25 / 1.94
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 70.660, 70.640, 98.330, 77.73, 75.86, 85.63
R / Rfree (%) 16.9 / 21.5

Other elements in 6htg:

The structure of Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Benzohydroxamate Inhibitor 4 also contains other interesting chemical elements:

Potassium (K) 8 atoms
Zinc (Zn) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Benzohydroxamate Inhibitor 4 (pdb code 6htg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Benzohydroxamate Inhibitor 4, PDB code: 6htg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6htg

Go back to Chlorine Binding Sites List in 6htg
Chlorine binding site 1 out of 4 in the Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Benzohydroxamate Inhibitor 4


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 Schistosoma Mansoni HDAC8 Complexed with A Benzohydroxamate Inhibitor 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:60.1
occ:1.00
 CL A:T61504 0.0 60.1 1.0
C4 A:T61504 1.7 46.2 1.0
C3 A:T61504 2.7 42.2 1.0
C5 A:T61504 2.7 40.2 1.0
N1 A:T61504 3.0 43.7 1.0
C2 A:T61504 4.0 40.1 1.0
C13 A:T61504 4.0 35.4 1.0
OD2 A:ASP100 4.1 65.4 1.0
O A:HOH706 4.2 34.1 1.0
C6 A:T61504 4.3 50.5 1.0
C1 A:T61504 4.5 39.4 1.0
CG A:PHE216 4.6 21.2 1.0
CG A:ASP100 4.7 59.6 1.0
NZ A:LYS20 4.7 51.2 1.0
CB A:PHE216 4.7 23.5 1.0
CD1 A:PHE216 4.8 26.5 1.0
CD2 A:PHE216 5.0 20.6 1.0

Chlorine binding site 2 out of 4 in 6htg

Go back to Chlorine Binding Sites List in 6htg
Chlorine binding site 2 out of 4 in the Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Benzohydroxamate Inhibitor 4


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 Schistosoma Mansoni HDAC8 Complexed with A Benzohydroxamate Inhibitor 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl603

b:53.1
occ:1.00
 CL B:T61603 0.0 53.1 1.0
C4 B:T61603 1.7 44.2 1.0
C3 B:T61603 2.7 41.7 1.0
C5 B:T61603 2.7 34.0 1.0
O2 B:T61603 3.1 44.5 1.0
N1 B:T61603 3.1 38.0 1.0
C6 B:T61603 3.3 36.1 1.0
O A:HOH757 3.4 50.6 1.0
C2 B:T61603 4.0 44.6 1.0
C13 B:T61603 4.0 37.8 1.0
OD1 A:ASP50 4.1 35.6 1.0
NZ B:LYS20 4.1 45.5 1.0
OD2 B:ASP100 4.3 72.6 1.0
C1 B:T61603 4.5 39.0 1.0
C7 B:T61603 4.6 33.6 1.0
O B:HOH762 4.8 28.1 1.0
CG B:ASP100 4.8 69.3 1.0
C8 B:T61603 5.0 37.2 1.0

Chlorine binding site 3 out of 4 in 6htg

Go back to Chlorine Binding Sites List in 6htg
Chlorine binding site 3 out of 4 in the Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Benzohydroxamate Inhibitor 4


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 Schistosoma Mansoni HDAC8 Complexed with A Benzohydroxamate Inhibitor 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl504

b:63.4
occ:1.00
 CL C:T61504 0.0 63.4 1.0
C4 C:T61504 1.7 50.6 1.0
C3 C:T61504 2.7 42.1 1.0
C5 C:T61504 2.7 38.8 1.0
O2 C:T61504 2.9 64.9 1.0
N1 C:T61504 3.1 43.6 1.0
C6 C:T61504 3.2 48.6 1.0
O D:HOH724 3.6 45.7 1.0
OD2 C:ASP100 3.8 66.8 1.0
NZ C:LYS20 3.9 58.0 1.0
C2 C:T61504 4.0 45.2 1.0
C13 C:T61504 4.0 42.1 1.0
OD1 D:ASP50 4.2 33.6 1.0
C1 C:T61504 4.5 43.3 1.0
C7 C:T61504 4.6 42.9 1.0
CG C:ASP100 4.7 63.6 1.0
CE C:LYS20 5.0 51.7 1.0

Chlorine binding site 4 out of 4 in 6htg

Go back to Chlorine Binding Sites List in 6htg
Chlorine binding site 4 out of 4 in the Crystal Structure of Schistosoma Mansoni HDAC8 Complexed with A Benzohydroxamate Inhibitor 4


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 Schistosoma Mansoni HDAC8 Complexed with A Benzohydroxamate Inhibitor 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl504

b:68.9
occ:1.00
 CL D:T61504 0.0 68.9 1.0
C4 D:T61504 1.7 53.2 1.0
C3 D:T61504 2.7 46.6 1.0
C5 D:T61504 2.7 39.8 1.0
O2 D:T61504 2.8 66.3 1.0
N1 D:T61504 3.1 48.5 1.0
C6 D:T61504 3.2 52.8 1.0
O D:HOH741 3.7 50.0 1.0
C2 D:T61504 4.0 44.5 1.0
C13 D:T61504 4.0 37.6 1.0
OD2 D:ASP100 4.0 64.9 1.0
C1 D:T61504 4.5 45.0 1.0
C7 D:T61504 4.5 49.0 1.0
O D:HOH684 4.6 39.9 1.0
CG D:ASP100 4.8 62.1 1.0
C8 D:T61504 5.0 43.4 1.0

Reference:

M.Marek, T.B.Shaik, T.Heimburg, A.Chakrabarti, J.Lancelot, E.Ramos-Morales, C.Da Veiga, D.Kalinin, J.Melesina, D.Robaa, K.Schmidtkunz, T.Suzuki, R.Holl, E.Ennifar, R.J.Pierce, M.Jung, W.Sippl, C.Romier. Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem. V. 61 10000 2018.
ISSN: ISSN 1520-4804
PubMed: 30347148
DOI: 10.1021/ACS.JMEDCHEM.8B01087
Page generated: Sat Jul 12 15:21:44 2025

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