Receptor
PDB id Resolution Class Description Source Keywords
4WN5 1.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE C-TERMINAL PER-ARNT-SIM (PASB) OF H 3ALPHA9 BOUND TO 18:1-1-MONOACYLGLYCEROL HOMO SAPIENS HIF-3ALPHA PAS DOMAIN MONOACYLGLYCEROL LIPID FATTY ACIDTRANSCRIPTION
Ref.: UNSATURATED FATTY ACIDS AS HIGH-AFFINITY LIGANDS OF C-TERMINAL PER-ARNT-SIM DOMAIN FROM THE HYPOXIA-IND FACTOR 3ALPHA SCI.REP. V. 5 12698 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:401;
A:401;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
P6G B:403;
A:405;
A:404;
B:404;
A:403;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
282.331 C12 H26 O7 C(COC...
MVC B:402;
A:402;
Valid;
Valid;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WN5 1.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE C-TERMINAL PER-ARNT-SIM (PASB) OF H 3ALPHA9 BOUND TO 18:1-1-MONOACYLGLYCEROL HOMO SAPIENS HIF-3ALPHA PAS DOMAIN MONOACYLGLYCEROL LIPID FATTY ACIDTRANSCRIPTION
Ref.: UNSATURATED FATTY ACIDS AS HIGH-AFFINITY LIGANDS OF C-TERMINAL PER-ARNT-SIM DOMAIN FROM THE HYPOXIA-IND FACTOR 3ALPHA SCI.REP. V. 5 12698 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4WN5 - MVC C21 H40 O4 CCCCCC/C=C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4WN5 - MVC C21 H40 O4 CCCCCC/C=C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4WN5 - MVC C21 H40 O4 CCCCCC/C=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MVC; Similar ligands found: 63
No: Ligand ECFP6 Tc MDL keys Tc
1 MVC 1 1
2 OLC 0.958333 1
3 OLB 0.958333 1
4 78N 0.897959 1
5 78M 0.897959 1
6 GYM 0.770833 0.969697
7 1QW 0.770833 0.969697
8 NKP 0.655738 0.688889
9 1AG 0.62069 1
10 DR9 0.589041 0.733333
11 PGV 0.589041 0.733333
12 D3D 0.575342 0.733333
13 PGW 0.575342 0.733333
14 OZ2 0.573333 0.733333
15 P6L 0.56 0.733333
16 P3A 0.558442 0.733333
17 S12 0.555556 0.627451
18 PGM 0.546875 0.727273
19 D21 0.536232 0.652174
20 PAM 0.519231 0.617647
21 VCA 0.519231 0.617647
22 NKO 0.508197 0.666667
23 NKN 0.508197 0.666667
24 FAW 0.5 0.828571
25 DDR 0.5 0.828571
26 DGA 0.5 0.828571
27 L2C 0.5 0.828571
28 NER 0.490566 0.617647
29 ELA 0.490566 0.617647
30 OLA 0.490566 0.617647
31 ZPE 0.487179 0.603774
32 6OU 0.480519 0.603774
33 LOP 0.480519 0.603774
34 L9Q 0.480519 0.603774
35 3TF 0.464286 0.711111
36 MPG 0.460317 0.941176
37 TGL 0.457627 0.722222
38 RCL 0.453125 0.705882
39 1O2 0.452381 0.711111
40 LHG 0.452055 0.711111
41 PGT 0.452055 0.711111
42 B7N 0.451219 0.607843
43 LBR 0.447761 0.805556
44 PVC 0.446154 0.815789
45 VA 0.431034 0.617647
46 2JT 0.421053 0.882353
47 G2A 0.421053 0.882353
48 GP7 0.418605 0.603774
49 1L2 0.413043 0.711111
50 3WM 0.411765 0.885714
51 2WM 0.411765 0.885714
52 2WA 0.411765 0.885714
53 PGK 0.409639 0.666667
54 F57 0.405797 0.630435
55 LPP 0.405797 0.630435
56 3PH 0.405797 0.630435
57 6PH 0.405797 0.630435
58 7PH 0.405797 0.630435
59 AGA 0.402597 0.711111
60 PX8 0.4 0.608696
61 PX2 0.4 0.608696
62 7P9 0.4 0.630435
63 EIC 0.4 0.647059
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WN5; Ligand: MVC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4wn5.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4WN5; Ligand: MVC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4wn5.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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