Receptor
PDB id Resolution Class Description Source Keywords
6H39 2.5 Å EC: 3.4.25.1 YEAST 20S PROTEASOME IN COMPLEX WITH THE PEPTIDIC NON-COVALE INHIBITOR RTS-V5 SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) HYDROLASE-HYDROLASE INHIBITOR COMPLEX PROTEASOME HISTONE- DEACETYLASE DUAL BINDING INHIBITOR BINDING ANALYSIS HYDR
Ref.: DISCOVERY OF THE FIRST-IN-CLASS DUAL HISTONE DEACETYLASE-PROTEASOME INHIBITOR. J. MED. CHEM. V. 61 10299 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG Y:802;
V:301;
X:201;
Y:803;
Z:301;
N:201;
K:803;
I:301;
G:301;
K:802;
 Part of Protein;
Part of Protein;
Invalid;
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;
none;
none;
 submit data
24.305 Mg [Mg+2...
FGY K:801;
Y:801;
 Valid;
Valid;
 none;
none;
 submit data
525.597 C27 H35 N5 O6 C[C@@...
SO4 B:201;
N:202;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
MES Y:804;
K:804;
 Invalid;
Invalid;
 none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
CL U:301;
G:302;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6H39 2.5 Å EC: 3.4.25.1 YEAST 20S PROTEASOME IN COMPLEX WITH THE PEPTIDIC NON-COVALE INHIBITOR RTS-V5 SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) HYDROLASE-HYDROLASE INHIBITOR COMPLEX PROTEASOME HISTONE- DEACETYLASE DUAL BINDING INHIBITOR BINDING ANALYSIS HYDR
Ref.: DISCOVERY OF THE FIRST-IN-CLASS DUAL HISTONE DEACETYLASE-PROTEASOME INHIBITOR. J. MED. CHEM. V. 61 10299 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6H39 - FGY C27 H35 N5 O6 C[C@@H](C(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3NZW ic50 = 1.5 uM BOC TY5 ALA RE0 ABN n/a n/a
2 3NZJ - BOC TY5 ALA TRO ABN n/a n/a
3 6H39 - FGY C27 H35 N5 O6 C[C@@H](C(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6H39 - FGY C27 H35 N5 O6 C[C@@H](C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FGY; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FGY 1 1
2 A6I 0.474747 0.783333
Similar Ligands (3D)
Ligand no: 1; Ligand: FGY; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6H39; Ligand: FGY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6h39.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6H39; Ligand: FGY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6h39.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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