Receptor
PDB id Resolution Class Description Source Keywords
4PFC 2.21 Å EC: 3.4.24.56 CRYSTAL STRUCTURE OF INSULIN DEGRADING ENZYME COMPLEXED WITH HOMO SAPIENS HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DUAL EXOSITE-BINDING INHIBITORS OF INSULIN-DEGRADIN CHALLENGE ITS ROLE AS THE PRIMARY MEDIATOR OF INSUL CLEARANCE IN VIVO. J.BIOL.CHEM. V. 290 20044 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:1102;
B:1102;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
2QX A:1101;
B:1101;
Valid;
Valid;
none;
none;
ic50 = 4 nM
735.929 C44 H54 F N5 O4 COC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PFC 2.21 Å EC: 3.4.24.56 CRYSTAL STRUCTURE OF INSULIN DEGRADING ENZYME COMPLEXED WITH HOMO SAPIENS HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DUAL EXOSITE-BINDING INHIBITORS OF INSULIN-DEGRADIN CHALLENGE ITS ROLE AS THE PRIMARY MEDIATOR OF INSUL CLEARANCE IN VIVO. J.BIOL.CHEM. V. 290 20044 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PF9 ic50 = 4 nM 2Q6 C44 H55 N5 O5 COC(=O)NC[....
2 4PFC ic50 = 4 nM 2QX C44 H54 F N5 O4 COC(=O)NC[....
3 4PF7 ic50 = 2000 nM 2QW C20 H31 N3 O2 Se Cc1ccc(cc1....
4 3CWW - ALA PRO PRO ALA n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PF9 ic50 = 4 nM 2Q6 C44 H55 N5 O5 COC(=O)NC[....
2 4PFC ic50 = 4 nM 2QX C44 H54 F N5 O4 COC(=O)NC[....
3 4PF7 ic50 = 2000 nM 2QW C20 H31 N3 O2 Se Cc1ccc(cc1....
4 3CWW - ALA PRO PRO ALA n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PF9 ic50 = 4 nM 2Q6 C44 H55 N5 O5 COC(=O)NC[....
2 4PFC ic50 = 4 nM 2QX C44 H54 F N5 O4 COC(=O)NC[....
3 4PF7 ic50 = 2000 nM 2QW C20 H31 N3 O2 Se Cc1ccc(cc1....
4 3CWW - ALA PRO PRO ALA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2QX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2QX 1 1
2 2Q6 0.726027 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PFC; Ligand: 2QX; Similar sites found: 64
This union binding pocket(no: 1) in the query (biounit: 4pfc.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2X1L ADN 0.02727 0.40373 1.52672
2 1TV5 N8E 0.002991 0.468 2.0316
3 2HHP FLC 0.001294 0.43537 2.26415
4 4MRP GSH 0.01332 0.42894 2.28013
5 4AZT LY2 0.007197 0.42884 2.28471
6 4XNV BUR 0.04852 0.4033 2.61283
7 5F7U GLC GLC GLC GLC 0.01977 0.41092 2.73003
8 1YYE 196 0.00824 0.41775 2.98507
9 2VDF OCT 0.001044 0.40371 3.16206
10 4OVZ P85 0.006773 0.43784 3.16456
11 1U3R 338 0.01361 0.40053 3.3195
12 2YJD YJD 0.01496 0.40195 3.33333
13 2OG7 SIN 0.01671 0.40913 3.36134
14 2VFT SOR 0.01079 0.42007 3.5545
15 2JHP GUN 0.01707 0.40925 3.57143
16 1WW5 SGA BGC 0.03075 0.40669 3.75
17 5H9P TD2 0.03106 0.40481 3.79747
18 2FCU AKG 0.03838 0.40142 3.83387
19 5FPE 3TR 0.0102 0.4355 4.39277
20 3QRC SCR 0.002288 0.44642 5.09554
21 3B99 U51 0.01731 0.406 5.26316
22 2ZHL NAG GAL GAL NAG 0.0084 0.42131 5.40541
23 4V3I ASP LEU THR ARG PRO 0.03009 0.40894 5.83658
24 3A16 PXO 0.005251 0.42997 5.89812
25 5FQK 6NT 0.01896 0.41758 5.94796
26 4K55 H6P 0.0002586 0.53031 6.45161
27 4URX HXY 0.00835 0.42497 6.57084
28 4URX FK1 0.03652 0.41214 6.57084
29 5TV6 PML 0.03071 0.40107 6.66667
30 3OYW TDG 0.0359 0.40148 6.71642
31 4WVW SLT 0.04142 0.40072 6.94444
32 3ZGJ RMN 0.02877 0.40658 7.54717
33 4ZVF GAV 0.02256 0.40037 7.55814
34 5DXE EST 0.01449 0.40609 8.04598
35 2QA8 GEN 0.01395 0.40686 8.13953
36 4TUZ 36J 0.00743 0.4239 8.23529
37 4MGA 27L 0.01776 0.41758 8.23529
38 4MGD 27N 0.01185 0.41025 8.23529
39 4MG8 27J 0.01225 0.40956 8.23529
40 4MG7 27H 0.009775 0.40708 8.23529
41 4TV1 36M 0.002343 0.46374 8.36653
42 3UUD EST 0.01589 0.40417 8.36653
43 5D9G GLU ASN LEU TYR PHE GLN 0.004711 0.44277 8.53659
44 3M3E GAL A2G NPO 0.01355 0.4267 8.69565
45 5OCA 9QZ 0.04071 0.40027 9.52381
46 2GC0 PAN 0.00994 0.40675 9.57447
47 4RYV ZEA 0.01036 0.42096 9.67742
48 4YEE 4CQ 0.03292 0.40348 10
49 3KP6 SAL 0.01852 0.4183 11.9205
50 1J3R 6PG 0.02275 0.40387 12.1053
51 5H9Q TD2 0.002006 0.46223 12.2581
52 3SAO DBH 0.00643 0.44749 12.5
53 5T7I LAT NAG GAL 0.01767 0.41988 13.5484
54 1XVB 3BR 0.02561 0.40128 14.1176
55 3T0W DIW 0.01421 0.42158 15.4472
56 2QL9 CIT 0.02577 0.40666 15.4639
57 4YLZ LAT NAG GAL 0.0006228 0.49867 15.6863
58 1Y7P RIP 0.009052 0.43183 17.4888
59 4B1V LAB 0.0203 0.40635 18.75
60 2CB8 MYA 0.0294 0.40974 20.6897
61 3FAL REA 0.01165 0.41059 21.0744
62 5KEW 6SB 0.03929 0.40151 21.5278
63 2XN5 FUN 0.01065 0.42037 22.8571
64 1M2Z BOG 0.003477 0.47224 33.3333
Pocket No.: 2; Query (leader) PDB : 4PFC; Ligand: 2QX; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4pfc.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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