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 3 ALPHA. 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 3 ALPHA. 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 1610 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 1331 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 1144 families.
1 4WN5 - MVC C21 H40 O4 CCCCCC/C=C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MVC; Similar ligands found: 69
No: Ligand ECFP6 Tc MDL keys Tc
1 MVC 1 1
2 OLB 0.958333 1
3 OLC 0.958333 1
4 1WV 0.916667 1
5 78M 0.897959 1
6 78N 0.897959 1
7 1QW 0.770833 0.969697
8 EKG 0.770833 0.969697
9 GYM 0.770833 0.969697
10 NKP 0.655738 0.688889
11 1AG 0.62069 1
12 DR9 0.589041 0.733333
13 PGV 0.589041 0.733333
14 PGW 0.575342 0.733333
15 D3D 0.575342 0.733333
16 OZ2 0.573333 0.733333
17 P6L 0.56 0.733333
18 P3A 0.558442 0.733333
19 S12 0.555556 0.627451
20 PGM 0.546875 0.727273
21 D21 0.536232 0.652174
22 PAM 0.519231 0.617647
23 VCA 0.519231 0.617647
24 NKN 0.508197 0.666667
25 NKO 0.508197 0.666667
26 DDR 0.5 0.828571
27 DGA 0.5 0.828571
28 FAW 0.5 0.828571
29 L2C 0.5 0.828571
30 1EM 0.5 0.828571
31 RXY 0.493506 0.603774
32 ELA 0.490566 0.617647
33 OLA 0.490566 0.617647
34 NER 0.490566 0.617647
35 ZPE 0.487179 0.603774
36 LOP 0.480519 0.603774
37 6OU 0.480519 0.603774
38 L9Q 0.480519 0.603774
39 BQ9 0.465753 0.857143
40 3TF 0.464286 0.711111
41 MPG 0.460317 0.941176
42 TGL 0.457627 0.722222
43 RCL 0.453125 0.705882
44 1O2 0.452381 0.711111
45 PGT 0.452055 0.711111
46 LHG 0.452055 0.711111
47 B7N 0.451219 0.607843
48 LBR 0.447761 0.805556
49 PVC 0.446154 0.815789
50 PG8 0.432432 0.711111
51 VA 0.431034 0.617647
52 2JT 0.421053 0.882353
53 G2A 0.421053 0.882353
54 GP7 0.418605 0.603774
55 1L2 0.413043 0.711111
56 2WM 0.411765 0.885714
57 3WM 0.411765 0.885714
58 2WA 0.411765 0.885714
59 PGK 0.409639 0.666667
60 F57 0.405797 0.630435
61 7PH 0.405797 0.630435
62 LPP 0.405797 0.630435
63 3PH 0.405797 0.630435
64 6PH 0.405797 0.630435
65 AGA 0.402597 0.711111
66 PX2 0.4 0.608696
67 7P9 0.4 0.630435
68 PX8 0.4 0.608696
69 EIC 0.4 0.647059
Similar Ligands (3D)
Ligand no: 1; Ligand: MVC; Similar ligands found: 0
No: Ligand Similarity coefficient
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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