Receptor
PDB id Resolution Class Description Source Keywords
4B9K 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PVHL-ELOB-ELOC COMPLEX_(2S,4R)-1-(3-AMINO-2-METHYLBENZOYL)-4 HYDROXY-N-(4-(4-METHYLTHIAZOL-5-YL)BENZYL) P YRROLIDINE-2-CARBOXAMIDE BOUND HOMO SAPIENS LIGASE INHIBITOR
Ref.: SMALL-MOLECULE INHIBITORS OF THE INTERACTION BETWEE LIGASE VHL AND HIF1 ALPHA ANGEW.CHEM.INT.ED.ENGL. V. 51 11463 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT F:1205;
F:1207;
H:1113;
H:1114;
I:1209;
K:1113;
L:1208;
L:1210;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
TG0 C:1203;
F:1206;
I:1210;
L:1209;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.9 uM
450.553 C24 H26 N4 O3 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B9K 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PVHL-ELOB-ELOC COMPLEX_(2S,4R)-1-(3-AMINO-2-METHYLBENZOYL)-4 HYDROXY-N-(4-(4-METHYLTHIAZOL-5-YL)BENZYL) P YRROLIDINE-2-CARBOXAMIDE BOUND HOMO SAPIENS LIGASE INHIBITOR
Ref.: SMALL-MOLECULE INHIBITORS OF THE INTERACTION BETWEE LIGASE VHL AND HIF1 ALPHA ANGEW.CHEM.INT.ED.ENGL. V. 51 11463 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 4B9K ic50 = 0.9 uM TG0 C24 H26 N4 O3 S Cc1c(cccc1....
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 4B9K ic50 = 0.9 uM TG0 C24 H26 N4 O3 S Cc1c(cccc1....
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 4B9K ic50 = 0.9 uM TG0 C24 H26 N4 O3 S Cc1c(cccc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TG0; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 TG0 1 1
2 3JU 0.648352 0.882353
3 3JS 0.617021 0.895522
4 3JF 0.614583 0.895522
5 9BT 0.59 0.857143
6 9BH 0.588235 0.869565
7 9BW 0.584158 0.869565
8 9B8 0.576923 0.810811
9 3JJ 0.572816 0.882353
10 4YY 0.556604 0.821918
11 6Z3 0.551402 0.833333
12 3JH 0.546296 0.857143
13 9BK 0.541284 0.859155
14 3JO 0.526316 0.884058
15 3JK 0.433962 0.811594
16 X6C 0.407767 0.80597
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B9K; Ligand: TG0; Similar sites found: 31
This union binding pocket(no: 1) in the query (biounit: 4b9k.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HIA FMN 0.01662 0.42463 3.84615
2 4N14 WR7 0.0007525 0.45848 4.12371
3 5BTX CMP 0.01338 0.40942 5.47945
4 5IH9 6BF 0.04617 0.40105 5.76923
5 5FBN 5WF 0.03149 0.40888 5.84795
6 4FFG LBS 0.003154 0.41047 6.73077
7 4X5S AZM 0.01281 0.40427 7.01754
8 5EW9 5VC 0.02192 0.45344 7.2165
9 5UR1 YY9 0.04002 0.41002 7.2165
10 3PE2 E1B 0.04834 0.40804 7.2165
11 3P7G MAN 0.00859 0.41848 7.69231
12 2JIG PD2 0.009925 0.4032 8.18713
13 1U70 MTX 0.04852 0.40795 10.5263
14 1U70 NDP 0.04852 0.40795 10.5263
15 2XK9 XK9 0.01833 0.42239 10.5769
16 1J71 THR ILE THR SER 0.0023 0.44288 12.3711
17 3NRR D16 0.04798 0.41054 12.3711
18 3B96 MYA 0.01641 0.4073 13.4615
19 2HK5 1BM 0.02058 0.40236 14.4231
20 4OPC PGT 0.0234 0.45417 14.433
21 4OPC FDA 0.02095 0.45417 14.433
22 5W3X ACO 0.005765 0.4218 15.4639
23 5W3Y ACO 0.01215 0.40608 15.4639
24 5EYP GTP 0.01349 0.42083 15.7895
25 4USF 6UI 0.02086 0.40684 17.5258
26 1EWF PC1 0.03376 0.41314 17.5439
27 4P7X AKG 0.01564 0.40472 18.5567
28 4WN5 MVC 0.01093 0.41951 20.6186
29 1PK8 ATP 0.01068 0.42315 21.6495
30 5DJT FMN 0.02072 0.40048 21.6495
31 5DJH AMP 0.02045 0.40077 23.7113
Pocket No.: 2; Query (leader) PDB : 4B9K; Ligand: TG0; Similar sites found: 12
This union binding pocket(no: 2) in the query (biounit: 4b9k.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Z6C FMN 0.02194 0.40345 4.65116
2 3OOI SAM 0.02271 0.40441 5.15464
3 3ZV6 4HB 0.03148 0.42141 5.26316
4 4GCZ FMN 0.02075 0.40469 5.26316
5 3GZ8 APR 0.02933 0.40029 6.17284
6 1SUW NAP 0.0134 0.42262 8.65385
7 4OCV ANP 0.01909 0.40655 9.27835
8 1NX0 ALA LYS ALA ILE ALA 0.002584 0.40219 10.3093
9 5IXG OTP 0.04023 0.41707 11.3402
10 1I7L ATP 0.007288 0.43488 12.3711
11 5HV0 AKG 0.01735 0.40285 12.3711
12 5UIU 8CG 0.04347 0.40308 16.3462
Pocket No.: 3; Query (leader) PDB : 4B9K; Ligand: TG0; Similar sites found: 3
This union binding pocket(no: 3) in the query (biounit: 4b9k.bio4) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CH6 311 0.0416 0.42266 6.18557
2 3CH6 NAP 0.0416 0.42266 6.18557
3 4GJ3 0XP 0.03864 0.40084 10.3093
Pocket No.: 4; Query (leader) PDB : 4B9K; Ligand: TG0; Similar sites found: 1
This union binding pocket(no: 4) in the query (biounit: 4b9k.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4EES FMN 0.02248 0.40044 18.5567
Feedback