Receptor
PDB id Resolution Class Description Source Keywords
4W9H 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PVHL:ELOB:ELOC IN COMPLEX WITH (2S,4R)-1-((S)-2-ACETAMIDO-3, DIMETHYLBUTANOYL)-4-HYDROXY-N-(4-(4-METHYLTHIAZOL-5-YL)BENZP YRROLIDINE-2-CARBOXAMIDE (LIGAND 7) HOMO SAPIENS PROTEIN COMPLEX UBIQUITIN LIGASE HYPOXIA INDUCIBLE FACTOR
Ref.: STRUCTURE-GUIDED DESIGN AND OPTIMIZATION OF SMALL M TARGETING THE PROTEIN-PROTEIN INTERACTION BETWEEN T HIPPEL-LINDAU (VHL) E3 UBIQUITIN LIGASE AND THE HYP INDUCIBLE FACTOR (HIF) ALPHA SUBUNIT WITH IN VITRO AFFINITIES. J.MED.CHEM. V
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3JF L:301;
C:301;
I:301;
F:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.185 uM
472.6 C24 H32 N4 O4 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W9H 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PVHL:ELOB:ELOC IN COMPLEX WITH (2S,4R)-1-((S)-2-ACETAMIDO-3, DIMETHYLBUTANOYL)-4-HYDROXY-N-(4-(4-METHYLTHIAZOL-5-YL)BENZP YRROLIDINE-2-CARBOXAMIDE (LIGAND 7) HOMO SAPIENS PROTEIN COMPLEX UBIQUITIN LIGASE HYPOXIA INDUCIBLE FACTOR
Ref.: STRUCTURE-GUIDED DESIGN AND OPTIMIZATION OF SMALL M TARGETING THE PROTEIN-PROTEIN INTERACTION BETWEEN T HIPPEL-LINDAU (VHL) E3 UBIQUITIN LIGASE AND THE HYP INDUCIBLE FACTOR (HIF) ALPHA SUBUNIT WITH IN VITRO AFFINITIES. J.MED.CHEM. V
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 4W9H Kd = 0.185 uM 3JF C24 H32 N4 O4 S Cc1c(scn1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 4W9H Kd = 0.185 uM 3JF C24 H32 N4 O4 S Cc1c(scn1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 4W9H Kd = 0.185 uM 3JF C24 H32 N4 O4 S Cc1c(scn1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3JF; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 3JF 1 1
2 3JJ 0.891566 0.984375
3 9BT 0.855422 0.954545
4 9BW 0.845238 0.969231
5 9BH 0.825581 0.969231
6 3JH 0.820225 0.954545
7 9B8 0.806818 0.9
8 4YY 0.797753 0.913043
9 9BK 0.791209 0.926471
10 6Z3 0.788889 0.926471
11 3JO 0.760417 0.954545
12 3JU 0.705882 0.984375
13 DV5 0.696629 0.923077
14 3JS 0.670455 0.909091
15 EXE 0.634409 0.880597
16 TG0 0.614583 0.895522
17 GBW 0.489655 0.768293
18 3JK 0.47 0.907692
19 X6C 0.443299 0.818182
20 3JG 0.431373 0.892308
Similar Ligands (3D)
Ligand no: 1; Ligand: 3JF; 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 : 4W9H; Ligand: 3JF; 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: 4w9h.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4W9H; Ligand: 3JF; 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: 4w9h.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4W9H; Ligand: 3JF; 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: 4w9h.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4W9H; Ligand: 3JF; 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: 4w9h.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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