Receptor
PDB id Resolution Class Description Source Keywords
5EPK 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CHROMODOMAIN OF CBX2 IN COMPLEX WITH IN UNC3866 HOMO SAPIENS STRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC TRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: A CELLULAR CHEMICAL PROBE TARGETING THE CHROMODOMAI POLYCOMB REPRESSIVE COMPLEX 1. NAT.CHEM.BIOL. V. 12 180 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UNX A:106;
A:105;
A:104;
A:103;
A:108;
A:102;
A:107;
A:101;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
n/a X *
5R0 PHE ALA LEU ELY 5R5 B:0;
Valid;
Atoms found MORE than expected: % Diff = 1.07;
Kd = 1.8 uM
796.043 n/a O=C(O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EPK 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CHROMODOMAIN OF CBX2 IN COMPLEX WITH IN UNC3866 HOMO SAPIENS STRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC TRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: A CELLULAR CHEMICAL PROBE TARGETING THE CHROMODOMAI POLYCOMB REPRESSIVE COMPLEX 1. NAT.CHEM.BIOL. V. 12 180 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5EPK Kd = 1.8 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5EQ0 Kd = 1.2 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
2 3I91 - GLN THR ALA ARG M3L SER THR GLY n/a n/a
3 5EPK Kd = 1.8 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
4 4X3T Kd = 28.9 uM 45E C22 H26 N2 O5 Cc1cccc(c1....
5 4X3U ic50 = 8.1 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
6 4X3S Kd = 1.3 uM ARG GLY PHE ALA LEU M3L SER THR HIS GLY n/a n/a
7 4X3K - LYS ALA ALA ARG M3L SER ALA n/a n/a
8 4MN3 Kd = 1.77 uM ACE PHE ALA TYR M3L SER NH2 n/a n/a
9 5EPL Kd = 0.094 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5EQ0 Kd = 1.2 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
2 3I91 - GLN THR ALA ARG M3L SER THR GLY n/a n/a
3 5EPK Kd = 1.8 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
4 4X3T Kd = 28.9 uM 45E C22 H26 N2 O5 Cc1cccc(c1....
5 4X3U ic50 = 8.1 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
6 4X3S Kd = 1.3 uM ARG GLY PHE ALA LEU M3L SER THR HIS GLY n/a n/a
7 4X3K - LYS ALA ALA ARG M3L SER ALA n/a n/a
8 6ASZ Kd = 19 uM GLN THR ALA ARG M3L SER n/a n/a
9 6AT0 Kd = 91.7 uM GLN THR ALA ARG M3L SER n/a n/a
10 4MN3 Kd = 1.77 uM ACE PHE ALA TYR M3L SER NH2 n/a n/a
11 5EPL Kd = 0.094 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5R0 PHE ALA LEU ELY 5R5; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5R0 PHE ALA LEU ELY 5R5 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5R0 PHE ALA LEU ELY 5R5; 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 : 5EPK; Ligand: 5R0 PHE ALA LEU ELY 5R5; 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: 5epk.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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