Receptor
PDB id Resolution Class Description Source Keywords
6HAX 2.35 Å EC: 3.6.4.- CRYSTAL STRUCTURE OF PROTAC 2 IN COMPLEX WITH THE BROMODOMAI SMARCA2 AND PVHL:ELONGINC:ELONGINB HOMO SAPIENS BROMODOMAIN E3 UBIQUITIN PROTEIN LIGASE GENE REGULATION
Ref.: BAF COMPLEX VULNERABILITIES IN CANCER DEMONSTRATED STRUCTURE-BASED PROTAC DESIGN. NAT.CHEM.BIOL. V. 15 672 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO F:302;
H:203;
B:304;
B:303;
A:1501;
G:201;
B:302;
D:201;
A:1502;
H:202;
C:201;
D:202;
E:1501;
H:201;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
EPE B:305;
 Invalid;
 none;
 submit data
238.305 C8 H18 N2 O4 S C1CN(...
FWZ F:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
920.105 C49 H58 F N9 O6 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B9K 2 Å EC: 3.6.4.- PVHL-ELOB-ELOC COMPLEX_(2S,4R)-1-(3-AMINO-2-METHYLBENZOYL)-4 HYDROXY-N-(4-(4-METHYLTHIAZOL-5-YL)BENZYL) P YRROLIDINE-2-CARBOXAMIDE BOUND HOMO SAPIENS LIGASE INHIBITOR
Ref.: SMALL-MOLECULE INHIBITORS OF THE INTERACTION BETWEE LIGASE VHL AND HIF1 ALPHA ANGEW.CHEM.INT.ED.ENGL. V. 51 11463 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6HAY - FX8 C46 H60 F N9 O8 S Cc1c(scn1)....
2 6HAX - FWZ C49 H58 F N9 O6 S Cc1c(scn1)....
3 4B9K Ki = 0.67 uM TG0 C24 H26 N4 O3 S Cc1c(cccc1....
4 4BKS Kd = 150 uM X6C C17 H19 N3 O4 CC(=O)N1C[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6HAY - FX8 C46 H60 F N9 O8 S Cc1c(scn1)....
2 6HAX - FWZ C49 H58 F N9 O6 S Cc1c(scn1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6HAY - FX8 C46 H60 F N9 O8 S Cc1c(scn1)....
2 6HAX - FWZ C49 H58 F N9 O6 S Cc1c(scn1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FWZ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 FWZ 1 1
2 FX8 0.811321 0.988506
3 4YY 0.480769 0.802326
4 6Z3 0.414634 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: FWZ; 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 : 4B9K; Ligand: TG0; 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: 4b9k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4B9K; Ligand: TG0; 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: 4b9k.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4B9K; Ligand: TG0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4b9k.bio4) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4B9K; Ligand: TG0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4b9k.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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