Receptor
PDB id Resolution Class Description Source Keywords
4W9F 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PVHL:ELOB:ELOC IN COMPLEX WITH (2S,4R)-1-(3,3-DIMETHYLBUTANO HYDROXY-N-(4-(4-METHYLTHIAZOL-5-YL)BENZYL)PYRROLIDINE-2-CAR( LIGAND 5) HOMO SAPIENS PROTEIN COMPLEX UBIQUITIN LIGASE HYPOXIA INDUCIBLE FACTORTRANSCRIPTION LIGASE
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
3JU L:301;
I:301;
C:301;
F:301;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 3.27 uM
415.549 C22 H29 N3 O3 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W9F 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PVHL:ELOB:ELOC IN COMPLEX WITH (2S,4R)-1-(3,3-DIMETHYLBUTANO HYDROXY-N-(4-(4-METHYLTHIAZOL-5-YL)BENZYL)PYRROLIDINE-2-CAR( LIGAND 5) HOMO SAPIENS PROTEIN COMPLEX UBIQUITIN LIGASE HYPOXIA INDUCIBLE FACTORTRANSCRIPTION LIGASE
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 4W9F Kd = 3.27 uM 3JU C22 H29 N3 O3 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 4W9F Kd = 3.27 uM 3JU C22 H29 N3 O3 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 4W9F Kd = 3.27 uM 3JU C22 H29 N3 O3 S Cc1c(scn1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3JU; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 3JU 1 1
2 3JF 0.705882 0.984375
3 3JS 0.690476 0.895522
4 9BT 0.674157 0.940298
5 3JK 0.670588 0.923077
6 9BW 0.666667 0.954545
7 DV5 0.659091 0.909091
8 3JJ 0.652174 0.969231
9 9BH 0.652174 0.954545
10 4YY 0.648936 0.9
11 TG0 0.648352 0.882353
12 9B8 0.638298 0.887324
13 6Z3 0.625 0.913043
14 3JG 0.62069 0.907692
15 3JH 0.618557 0.969697
16 9BK 0.612245 0.913043
17 3JO 0.576923 0.940298
18 EXE 0.484848 0.867647
19 X6C 0.451613 0.80597
Similar Ligands (3D)
Ligand no: 1; Ligand: 3JU; 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 : 4W9F; Ligand: 3JU; 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: 4w9f.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4W9F; Ligand: 3JU; 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: 4w9f.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4W9F; Ligand: 3JU; 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: 4w9f.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4W9F; Ligand: 3JU; 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: 4w9f.bio4) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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