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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 291 families.
1 4B9K ic50 = 0.9 uM TG0 C24 H26 N4 O3 S Cc1c(cccc1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 6GMR - F4K C11 H11 N O c1ccn(c1)c....
2 4BKS Kd = 150 uM X6C C17 H19 N3 O4 CC(=O)N1C[....
3 4B9K ic50 = 0.9 uM TG0 C24 H26 N4 O3 S Cc1c(cccc1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 6GMR - F4K C11 H11 N O c1ccn(c1)c....
2 4BKS Kd = 150 uM X6C C17 H19 N3 O4 CC(=O)N1C[....
3 4B9K ic50 = 0.9 uM TG0 C24 H26 N4 O3 S Cc1c(cccc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TG0; Similar ligands found: 18
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 DV5 0.608247 0.909091
6 9BT 0.59 0.857143
7 9BH 0.588235 0.869565
8 9BW 0.584158 0.869565
9 9B8 0.576923 0.810811
10 3JJ 0.572816 0.882353
11 4YY 0.556604 0.821918
12 6Z3 0.551402 0.833333
13 3JH 0.546296 0.857143
14 9BK 0.541284 0.859155
15 3JO 0.526316 0.884058
16 3JK 0.433962 0.811594
17 EXE 0.427273 0.788732
18 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 with APoc: 56
This union binding pocket(no: 1) in the query (biounit: 4b9k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4N14 WR7 4.12371
2 6FE1 V14 4.80769
3 5BTX CMP 5.47945
4 5IH9 6BF 5.76923
5 4IE6 UN9 5.76923
6 5FBN 5WF 5.84795
7 4FFG LBS 6.73077
8 4X5S AZM 7.01754
9 5UR1 YY9 7.2165
10 5G6U YJM 7.69231
11 3P7G MAN 7.69231
12 2JIG PD2 8.18713
13 4WT2 3UD 8.24742
14 3D04 SAK 8.65385
15 3BMN AX3 9.27835
16 1NX0 ALA LYS ALA ILE ALA 10.3093
17 5IVE 6E8 10.3093
18 3WSJ MK1 10.3448
19 1U70 NDP 10.5263
20 1U70 MTX 10.5263
21 2XK9 XK9 10.5769
22 2XCG XCG 11.1111
23 5O1I 9GH 11.3402
24 3R5W F42 11.3402
25 3E2M E2M 11.5385
26 5N9T 8QQ 11.6959
27 1J71 THR ILE THR SER 12.3711
28 3NRR D16 12.3711
29 5C3R AKG 12.5
30 5C3R HMU 12.5
31 1PVC ILE SER GLU VAL 13.4503
32 3B96 MYA 13.4615
33 5OO5 UUA 13.7097
34 5QIN J2V 14.4231
35 2HK5 1BM 14.4231
36 4OPC FDA 14.433
37 4OPC PGT 14.433
38 5W3X ACO 15.4639
39 3G4Q MCH 15.4639
40 5W3Y ACO 15.4639
41 5AXH GLC GLC GLC GLC GLC BGC 15.4639
42 5NC1 NAG 15.4639
43 5EYP GTP 15.7895
44 3VRY B43 17.3077
45 4M1U A2G MBG 17.5258
46 4USF 6UI 17.5258
47 1EWF PC1 17.5439
48 4P7X YCP 18.5567
49 4P7X AKG 18.5567
50 3UG4 AHR 20.1923
51 4WN5 MVC 20.6186
52 1PK8 ATP 21.6495
53 5EFW FMN 21.6495
54 5DJT FMN 21.6495
55 5DJH AMP 23.7113
56 2O3Z AI7 34.0206
Pocket No.: 2; Query (leader) PDB : 4B9K; Ligand: TG0; Similar sites found with APoc: 28
This union binding pocket(no: 2) in the query (biounit: 4b9k.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2ASF CIT 2.91971
2 1KJ1 MAN 4.58716
3 2Z6C FMN 4.65116
4 3ZV6 4HB 5.26316
5 4GCZ FMN 5.26316
6 3GZ8 APR 6.17284
7 5FYR INS 6.18557
8 5DK4 5BX 6.73077
9 5DK4 ATP 6.73077
10 4QVX 3CQ 8.18713
11 5DKK FMN 8.24742
12 1SUW NAP 8.65385
13 4OCV ANP 9.27835
14 5O3N 4LU 10.3093
15 4G6I RS3 11.3402
16 1I7L ATP 12.3711
17 3K5I AIR 13.4021
18 3K5I ADP 13.4021
19 4CSV STI 14.0351
20 1M5W DXP 14.4231
21 5IQT AKG 15.2047
22 5LNQ CAA 15.3846
23 5UIU 8CG 16.3462
24 4ZA8 F5C 19.5876
25 4ZA8 4LU 19.5876
26 4ZA8 FZZ 19.5876
27 4ZAC 4LU 21.6495
28 5MRH Q9Z 37.1134
Pocket No.: 3; Query (leader) PDB : 4B9K; Ligand: TG0; Similar sites found with APoc: 7
This union binding pocket(no: 3) in the query (biounit: 4b9k.bio4) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3CH6 311 6.18557
2 3CH6 NAP 6.18557
3 4GJ3 0XP 10.3093
4 3P7N FMN 11.1111
5 2ITM XUL 15.3846
6 5KBZ 3B2 19.5876
7 5DJU FMN 21.6495
Pocket No.: 4; Query (leader) PDB : 4B9K; Ligand: TG0; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 4b9k.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4EES FMN 18.5567
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