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(...
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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 257 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 222 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 185 families.
1 4W9F Kd = 3.27 uM 3JU C22 H29 N3 O3 S Cc1c(scn1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3JU; Similar ligands found: 17
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 3JJ 0.652174 0.969231
8 9BH 0.652174 0.954545
9 4YY 0.648936 0.9
10 TG0 0.648352 0.882353
11 9B8 0.638298 0.887324
12 6Z3 0.625 0.913043
13 3JG 0.62069 0.907692
14 3JH 0.618557 0.969697
15 9BK 0.612245 0.913043
16 3JO 0.576923 0.940298
17 X6C 0.451613 0.80597
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W9F; Ligand: 3JU; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 4w9f.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4N14 WR7 0.0006513 0.45795 4.12371
2 2Z6C FMN 0.02428 0.40119 4.65116
3 3ZV6 4HB 0.03772 0.41702 5.55556
4 5DCH 1YO 0.01195 0.40202 6.18557
5 4FFG LBS 0.003709 0.41356 6.79012
6 5UR1 YY9 0.0336 0.41811 7.2165
7 3P7G MAN 0.006375 0.4264 7.69231
8 4C2V YJA 0.04022 0.40378 7.69231
9 1SUW NAP 0.01443 0.42095 8.65385
10 4OCV ANP 0.02114 0.40428 9.27835
11 1NX0 ALA LYS ALA ILE ALA 0.00212 0.40517 10.3093
12 5EYP GTP 0.01387 0.42469 11.3402
13 3KJS DQ1 0.04738 0.40318 14.4231
14 5W3X ACO 0.004045 0.42676 15.4639
15 5W3Y ACO 0.008641 0.41153 15.4639
16 5UIU 8CG 0.04723 0.40112 16.3462
Pocket No.: 2; Query (leader) PDB : 4W9F; Ligand: 3JU; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 4w9f.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3R5Y F42 0.02952 0.40462 3.84615
2 3ZV6 NAD 0.02427 0.42683 5.55556
3 4GCZ FMN 0.0203 0.40518 5.55556
4 3GZ8 APR 0.02953 0.40013 6.17284
5 1V2X SAM 0.02638 0.40105 10.5769
6 4R38 RBF 0.02525 0.40031 10.7143
7 5IXG OTP 0.0341 0.4211 11.3402
8 2QZT PLM 0.04068 0.40114 11.5385
9 3R5Z F42 0.02954 0.40168 20.6897
Pocket No.: 3; Query (leader) PDB : 4W9F; Ligand: 3JU; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 4w9f.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YMJ 4EJ 0.01394 0.4004 10.3093
2 4USF 6UI 0.03063 0.40233 17.5258
3 5JFS 6K0 0.01433 0.43663 25.9615
4 4GYW UDP 0.04497 0.40337 32.716
Pocket No.: 4; Query (leader) PDB : 4W9F; Ligand: 3JU; Similar sites found: 3
This union binding pocket(no: 4) in the query (biounit: 4w9f.bio4) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OPC PGT 0.01846 0.46453 14.433
2 4OPC FDA 0.01653 0.46453 14.433
3 1PK8 ATP 0.00834 0.43339 21.6495
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