Receptor
PDB id Resolution Class Description Source Keywords
5FUE 2.2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI HDAC8 COMPLEXED WITH 3-BENZAMIDO-BENZOHYDROXAMATE SCHISTOSOMA MANSONI HYDROLASE PLATYHELMINTHS INHIBITION HISTONE DEACETYLATIO
Ref.: STRUCTURE-BASED DESIGN AND SYNTHESIS OF NOVEL INHIB TARGETING HDAC8 FROM SCHISTOSOMA MANSONI FOR THE TR OF SCHISTOSOMIASIS. J.MED.CHEM. V. 59 2423 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:800;
C:801;
C:802;
C:800;
D:803;
B:801;
A:801;
D:800;
D:801;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN B:500;
D:500;
A:500;
C:500;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
UV4 A:700;
B:700;
D:700;
C:700;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 468.2 nM
254.241 C14 H10 N2 O3 c1ccc...
DMF D:901;
C:900;
B:901;
C:901;
B:900;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
73.094 C3 H7 N O CN(C)...
K A:600;
D:600;
D:601;
B:600;
C:600;
B:601;
C:601;
A:601;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FUE 2.2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI HDAC8 COMPLEXED WITH 3-BENZAMIDO-BENZOHYDROXAMATE SCHISTOSOMA MANSONI HYDROLASE PLATYHELMINTHS INHIBITION HISTONE DEACETYLATIO
Ref.: STRUCTURE-BASED DESIGN AND SYNTHESIS OF NOVEL INHIB TARGETING HDAC8 FROM SCHISTOSOMA MANSONI FOR THE TR OF SCHISTOSOMIASIS. J.MED.CHEM. V. 59 2423 2016
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4BZ8 - J38 C10 H10 N2 O3 S C[C@@H]1C(....
2 4BZ7 - B3N C16 H25 N3 O3 CN(C)c1ccc....
3 4CQF - 9Z8 C14 H20 N2 O2 S c1ccc(cc1)....
4 4BZ9 - KMY C9 H6 Cl N O2 S c1ccc2c(c1....
5 5FUE ic50 = 468.2 nM UV4 C14 H10 N2 O3 c1ccc(cc1)....
6 4BZ6 - SHH C14 H20 N2 O3 c1ccc(cc1)....
7 4BZ5 - TLA C4 H6 O6 [C@@H]([C@....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 4BZ8 - J38 C10 H10 N2 O3 S C[C@@H]1C(....
2 4BZ7 - B3N C16 H25 N3 O3 CN(C)c1ccc....
3 4CQF - 9Z8 C14 H20 N2 O2 S c1ccc(cc1)....
4 4BZ9 - KMY C9 H6 Cl N O2 S c1ccc2c(c1....
5 5FUE ic50 = 468.2 nM UV4 C14 H10 N2 O3 c1ccc(cc1)....
6 4BZ6 - SHH C14 H20 N2 O3 c1ccc(cc1)....
7 4BZ5 - TLA C4 H6 O6 [C@@H]([C@....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4BZ8 - J38 C10 H10 N2 O3 S C[C@@H]1C(....
2 4BZ7 - B3N C16 H25 N3 O3 CN(C)c1ccc....
3 4CQF - 9Z8 C14 H20 N2 O2 S c1ccc(cc1)....
4 4BZ9 - KMY C9 H6 Cl N O2 S c1ccc2c(c1....
5 5FUE ic50 = 468.2 nM UV4 C14 H10 N2 O3 c1ccc(cc1)....
6 4BZ6 - SHH C14 H20 N2 O3 c1ccc(cc1)....
7 4BZ5 - TLA C4 H6 O6 [C@@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UV4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 UV4 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FUE; Ligand: UV4; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 5fue.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3VC3 C6P 0.01083 0.40505 2.90698
2 1Z0N BCD 0.01619 0.40838 3.125
3 4LO2 GAL BGC 0.01744 0.40697 4.7619
4 4XFR CIT 0.02604 0.40052 6.32318
5 1I06 TZL 0.02025 0.40341 7.22222
6 2VQO TFG 0.0000000125 0.58325 16.707
7 3ZNR NU9 0.00000002417 0.64321 17.0213
8 4ZUR 7XA 0.00000002393 0.59623 24.3402
9 5G0H E1Z 0.0000000717 0.63675 29.5964
10 5G0G TSN 0.0000000981 0.66055 35
11 5EF7 5OJ 0.00000003119 0.6448 38.1868
12 1C3R TSN 0.0000002778 0.55941 42.4
Pocket No.: 2; Query (leader) PDB : 5FUE; Ligand: UV4; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 5fue.bio4) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M32 PLP 0.01563 0.40602 1.91257
2 1V7C HEY 0.0184 0.40382 2.2792
3 1D6S PLP MET 0.01219 0.40511 6.21118
4 2Y69 CHD 0.01937 0.40492 21.6495
Pocket No.: 3; Query (leader) PDB : 5FUE; Ligand: UV4; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 5fue.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OWK NGA 0.0245 0.40546 6.52174
Pocket No.: 4; Query (leader) PDB : 5FUE; Ligand: UV4; Similar sites found: 4
This union binding pocket(no: 4) in the query (biounit: 5fue.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1V2F HCI 0.01744 0.40043 2.09974
2 5HUA FK5 0.01777 0.40003 5.21739
3 5H9O GLC 0.01539 0.40943 6.81818
4 1VAY AZA 0.01962 0.40452 6.96864
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