Receptor
PDB id Resolution Class Description Source Keywords
6HPY 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ENL (MLLT1) IN COMPLEX WITH COMPOUND 12 HOMO SAPIENS YEATS DOMAIN INHIBITOR COMPLEX STRUCTURAL GENOMICS STRUCTGENOMICS CONSORTIUM SGC TRANSCRIPTION
Ref.: STRUCTURE-BASED APPROACH TOWARD IDENTIFICATION OF I FRAGMENTS FOR ELEVEN-NINETEEN-LEUKEMIA PROTEIN (ENL J.MED.CHEM. V. 61 10929 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:203;
A:201;
A:202;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:204;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
GKN A:205;
 Valid;
 none;
 submit data
325.402 C20 H23 N O3 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HT0 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MLLT1 (ENL) YEATS DOMAIN IN COMPLEXED W COMPOUND 94 HOMO SAPIENS TRANSCRIPTION YEATS DOMAIN ENL MLLT1 CHEMICAL PROBE INHSTRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC
Ref.: DISCOVERY OF AN MLLT1/3 YEATS DOMAIN CHEMICAL PROBE ANGEW. CHEM. INT. ED. ENGL. V. 57 16302 2018
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6HPY - GKN C20 H23 N O3 CC(C)(C)c1....
2 6HT1 Kd = 0.077 uM GQ5 C22 H24 N6 O C[C@H]1CCC....
3 6HPW Kd ~ 807 nM GKT C21 H23 I N4 O Cc1ccc(cc1....
4 6HPZ - ALY C8 H16 N2 O3 CC(=O)NCCC....
5 6HT0 Kd = 0.0058 uM GQ8 C24 H26 N6 O C[C@H]1CCC....
6 6HPX - GKQ C21 H23 Cl N4 O c1cc(cc(c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6HPY - GKN C20 H23 N O3 CC(C)(C)c1....
2 6HT1 Kd = 0.077 uM GQ5 C22 H24 N6 O C[C@H]1CCC....
3 6HPW Kd ~ 807 nM GKT C21 H23 I N4 O Cc1ccc(cc1....
4 6HPZ - ALY C8 H16 N2 O3 CC(=O)NCCC....
5 6HT0 Kd = 0.0058 uM GQ8 C24 H26 N6 O C[C@H]1CCC....
6 6HPX - GKQ C21 H23 Cl N4 O c1cc(cc(c1....
7 5YYF Kd = 0.33 uM PHQ GLN THR ALA ARG LYS NH2 FOA n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6HPY - GKN C20 H23 N O3 CC(C)(C)c1....
2 6HT1 Kd = 0.077 uM GQ5 C22 H24 N6 O C[C@H]1CCC....
3 6HPW Kd ~ 807 nM GKT C21 H23 I N4 O Cc1ccc(cc1....
4 6HPZ - ALY C8 H16 N2 O3 CC(=O)NCCC....
5 6HT0 Kd = 0.0058 uM GQ8 C24 H26 N6 O C[C@H]1CCC....
6 6HPX - GKQ C21 H23 Cl N4 O c1cc(cc(c1....
7 5YYF Kd = 0.33 uM PHQ GLN THR ALA ARG LYS NH2 FOA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GKN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GKN 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: GKN; Similar ligands found: 5
No: Ligand Similarity coefficient
1 EAQ 0.8902
2 A46 0.8833
3 BH9 0.8833
4 8VJ 0.8705
5 A9U 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HT0; Ligand: GQ8; 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: 6ht0.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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