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 257 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 222 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 185 families.
1 4W9H Kd = 0.185 uM 3JF C24 H32 N4 O4 S Cc1c(scn1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3JF; Similar ligands found: 17
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 3JS 0.670455 0.909091
14 TG0 0.614583 0.895522
15 3JK 0.47 0.907692
16 X6C 0.443299 0.818182
17 3JG 0.431373 0.892308
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W9H; Ligand: 3JF; Similar sites found: 8
This union binding pocket(no: 1) in the query (biounit: 4w9h.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4N14 WR7 0.0009014 0.45651 4.12371
2 5DCH 1YO 0.01119 0.40894 6.18557
3 3P7G MAN 0.01494 0.40453 7.69231
4 3WSJ MK1 0.01011 0.42814 10.3448
5 5EYP GTP 0.02047 0.40754 11.3402
6 4OPC FDA 0.04009 0.43404 14.433
7 5W3X ACO 0.005633 0.42494 15.4639
8 5JFS 6K0 0.02514 0.41525 25.9615
Pocket No.: 2; Query (leader) PDB : 4W9H; Ligand: 3JF; Similar sites found: 8
This union binding pocket(no: 2) in the query (biounit: 4w9h.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HIA FMN 0.01716 0.416 3.84615
2 2Z6C FMN 0.01372 0.40128 4.65116
3 2GJ5 VD3 0.00751 0.43625 9.27835
4 1I7L ATP 0.01205 0.4107 12.3711
5 2XMY CDK 0.04179 0.41561 13.5802
6 4OPC PGT 0.04046 0.43313 14.433
7 4EES FMN 0.01441 0.40205 18.5567
8 1PK8 ATP 0.01967 0.40187 21.6495
Pocket No.: 3; Query (leader) PDB : 4W9H; Ligand: 3JF; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 4w9h.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5UR1 YY9 0.03715 0.41178 7.2165
2 3P7N FMN 0.01601 0.40607 10.4938
3 5IXG OTP 0.045 0.41055 11.3402
4 3R5W F42 0.01407 0.40886 11.3402
Pocket No.: 4; Query (leader) PDB : 4W9H; Ligand: 3JF; Similar sites found: 2
This union binding pocket(no: 4) in the query (biounit: 4w9h.bio4) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZV6 4HB 0.03845 0.40904 5.55556
2 1EWF PC1 0.0275 0.41413 18.5185
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