Receptor
PDB id Resolution Class Description Source Keywords
1BEN 1.4 Å NON-ENZYME: SIGNAL_HORMONE INSULIN COMPLEXED WITH 4-HYDROXYBENZAMIDE - INSULIN HORMONE GLUCOSE METABOLISM
Ref.: A NOVEL COMPLEX OF A PHENOLIC DERIVATIVE WITH INSULIN: STRUCTURAL FEATURES RELATED TO THE T-->R TRANSITION. PROTEIN SCI. V. 5 1502 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL D:32;
Invalid;
none;
submit data
35.453 Cl [Cl-]
HBD C:101;
D:102;
Valid;
Valid;
none;
none;
submit data
137.136 C7 H7 N O2 c1cc(...
ZN B:31;
D:31;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AJX 1.2 Å NON-ENZYME: SIGNAL_HORMONE LIGAND CONTROLLED ASSEMBLY OF HEXAMERS, DIHEXAMERS, AND LINE MULTIHEXAMER STRUCTURES BY AN ENGINEERED ACYLATED INSULIN HOMO SAPIENS HORMONE
Ref.: LIGAND CONTROLLED ASSEMBLY OF HEXAMERS, DIHEXAMERS, LINEAR MULTIHEXAMER STRUCTURES BY THE ENGINEERED AC INSULIN DEGLUDEC. BIOCHEMISTRY V. 52 295 2013
Members (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 224 families.
1 2OMI - RCO C6 H6 O2 c1cc(cc(c1....
2 2OM1 - RCO C6 H6 O2 c1cc(cc(c1....
3 1ZEH - CRS C7 H8 O Cc1cccc(c1....
4 4AJX - RCO C6 H6 O2 c1cc(cc(c1....
5 1QIY - IPH C6 H6 O c1ccc(cc1)....
6 2OLY - RCO C6 H6 O2 c1cc(cc(c1....
7 2OM0 - RCO C6 H6 O2 c1cc(cc(c1....
8 1EV6 - CRS C7 H8 O Cc1cccc(c1....
9 4E7V - CRS C7 H8 O Cc1cccc(c1....
10 1BEN - HBD C7 H7 N O2 c1cc(ccc1C....
11 1TYM - TYL C8 H9 N O2 CC(=O)Nc1c....
12 4AKJ - IPH C6 H6 O c1ccc(cc1)....
13 1EV3 - CRS C7 H8 O Cc1cccc(c1....
14 3GKY - IPH C6 H6 O c1ccc(cc1)....
15 1WAV - IPH C6 H6 O c1ccc(cc1)....
16 1LPH - IPH C6 H6 O c1ccc(cc1)....
17 1EVR - RCO C6 H6 O2 c1cc(cc(c1....
18 1ZNJ - IPH C6 H6 O c1ccc(cc1)....
19 2OLZ - RCO C6 H6 O2 c1cc(cc(c1....
20 1QIZ - RCO C6 H6 O2 c1cc(cc(c1....
21 2OMG - CRS C7 H8 O Cc1cccc(c1....
22 1TYL - TYL C8 H9 N O2 CC(=O)Nc1c....
23 1UZ9 - CRS C7 H8 O Cc1cccc(c1....
24 1MPJ - IPH C6 H6 O c1ccc(cc1)....
25 4AJZ - IPH C6 H6 O c1ccc(cc1)....
26 2OMH - RCO C6 H6 O2 c1cc(cc(c1....
27 1ZEG - IPH C6 H6 O c1ccc(cc1)....
28 1Q4V - IPH C6 H6 O c1ccc(cc1)....
70% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 172 families.
1 2OMI - RCO C6 H6 O2 c1cc(cc(c1....
2 2OM1 - RCO C6 H6 O2 c1cc(cc(c1....
3 1ZEH - CRS C7 H8 O Cc1cccc(c1....
4 4AJX - RCO C6 H6 O2 c1cc(cc(c1....
5 1QIY - IPH C6 H6 O c1ccc(cc1)....
6 2OLY - RCO C6 H6 O2 c1cc(cc(c1....
7 2OM0 - RCO C6 H6 O2 c1cc(cc(c1....
8 1EV6 - CRS C7 H8 O Cc1cccc(c1....
9 4E7V - CRS C7 H8 O Cc1cccc(c1....
10 1BEN - HBD C7 H7 N O2 c1cc(ccc1C....
11 1TYM - TYL C8 H9 N O2 CC(=O)Nc1c....
12 4AKJ - IPH C6 H6 O c1ccc(cc1)....
13 1EV3 - CRS C7 H8 O Cc1cccc(c1....
14 3GKY - IPH C6 H6 O c1ccc(cc1)....
15 1WAV - IPH C6 H6 O c1ccc(cc1)....
16 1LPH - IPH C6 H6 O c1ccc(cc1)....
17 1EVR - RCO C6 H6 O2 c1cc(cc(c1....
18 1ZNJ - IPH C6 H6 O c1ccc(cc1)....
19 2OLZ - RCO C6 H6 O2 c1cc(cc(c1....
20 1QIZ - RCO C6 H6 O2 c1cc(cc(c1....
21 2OMG - CRS C7 H8 O Cc1cccc(c1....
22 1TYL - TYL C8 H9 N O2 CC(=O)Nc1c....
23 1UZ9 - CRS C7 H8 O Cc1cccc(c1....
24 1MPJ - IPH C6 H6 O c1ccc(cc1)....
25 4AJZ - IPH C6 H6 O c1ccc(cc1)....
26 2OMH - RCO C6 H6 O2 c1cc(cc(c1....
27 1ZEG - IPH C6 H6 O c1ccc(cc1)....
28 1Q4V - IPH C6 H6 O c1ccc(cc1)....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 145 families.
1 2OMI - RCO C6 H6 O2 c1cc(cc(c1....
2 2OM1 - RCO C6 H6 O2 c1cc(cc(c1....
3 1ZEH - CRS C7 H8 O Cc1cccc(c1....
4 4AJX - RCO C6 H6 O2 c1cc(cc(c1....
5 1QIY - IPH C6 H6 O c1ccc(cc1)....
6 2OLY - RCO C6 H6 O2 c1cc(cc(c1....
7 2OM0 - RCO C6 H6 O2 c1cc(cc(c1....
8 1EV6 - CRS C7 H8 O Cc1cccc(c1....
9 4E7V - CRS C7 H8 O Cc1cccc(c1....
10 1BEN - HBD C7 H7 N O2 c1cc(ccc1C....
11 1TYM - TYL C8 H9 N O2 CC(=O)Nc1c....
12 4AKJ - IPH C6 H6 O c1ccc(cc1)....
13 1EV3 - CRS C7 H8 O Cc1cccc(c1....
14 3GKY - IPH C6 H6 O c1ccc(cc1)....
15 1WAV - IPH C6 H6 O c1ccc(cc1)....
16 1LPH - IPH C6 H6 O c1ccc(cc1)....
17 1EVR - RCO C6 H6 O2 c1cc(cc(c1....
18 1ZNJ - IPH C6 H6 O c1ccc(cc1)....
19 2OLZ - RCO C6 H6 O2 c1cc(cc(c1....
20 1QIZ - RCO C6 H6 O2 c1cc(cc(c1....
21 2OMG - CRS C7 H8 O Cc1cccc(c1....
22 1TYL - TYL C8 H9 N O2 CC(=O)Nc1c....
23 1UZ9 - CRS C7 H8 O Cc1cccc(c1....
24 1MPJ - IPH C6 H6 O c1ccc(cc1)....
25 4AJZ - IPH C6 H6 O c1ccc(cc1)....
26 2OMH - RCO C6 H6 O2 c1cc(cc(c1....
27 1ZEG - IPH C6 H6 O c1ccc(cc1)....
28 1Q4V - IPH C6 H6 O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HBD; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HBD 1 1
2 UNU 0.413793 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AJX; Ligand: RCO; Similar sites found: 46
This union binding pocket(no: 1) in the query (biounit: 4ajx.bio1) has 220 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3TDC 0EU 0.000288 0.64344
2 3EYK EYK 0.003823 0.52458
3 1UO5 PIH 0.003618 0.51137
4 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.008409 0.5065
5 2VWA PTY 0.006476 0.50248
6 2HHP FLC 0.004713 0.50083
7 3KO0 TFP 0.01149 0.49472
8 3KO0 TFP 0.01048 0.49243
9 1NF8 BOG 0.01013 0.49143
10 1TV5 N8E 0.0164 0.48732
11 3KO0 TFP 0.01804 0.48265
12 4I67 G G G RPC 0.009996 0.48149
13 2VWA PTY 0.0238 0.46925
14 2VWA PTY 0.02375 0.46914
15 3KO0 TFP 0.01965 0.46761
16 4V3I ASP LEU THR ARG PRO 0.02624 0.46669
17 3KP6 SAL 0.02919 0.46618
18 1L0I PSR 0.03246 0.46183
19 1XVB 3BR 0.02258 0.46067
20 2VWA PTY 0.02781 0.45951
21 1Q3A NGH 0.02978 0.45732
22 2VWA PTY 0.04536 0.44788
23 4BPM LVJ 0.03797 0.44728
24 1Q3A NGH 0.03867 0.4434
25 4DR9 BB2 0.03807 0.44059
26 1Q3A NGH 0.03996 0.43938
27 1G27 BB1 0.02954 0.43786
28 4AVB ACO 0.01821 0.43579
29 3UUA 0CZ 0.04864 0.43448
30 3UUA 0CZ 0.04864 0.43448
31 4AVB ACO 0.0217 0.43442
32 4DR9 BB2 0.04326 0.43442
33 1S17 GNR 0.03738 0.43234
34 1K7L 544 0.01955 0.43194
35 1G27 BB1 0.03929 0.43116
36 1J78 OLA 0.02338 0.43097
37 1S17 GNR 0.0409 0.43022
38 1G27 BB1 0.04717 0.42951
39 3FEI CTM 0.03491 0.42876
40 3GWN FAD 0.0433 0.4263
41 1K7L 544 0.02581 0.42604
42 1K7L 544 0.02653 0.42546
43 3QKD HI0 0.03679 0.42515
44 4MPN PV0 0.03337 0.42274
45 1K7L 544 0.03336 0.42274
46 2X7B COA 0.03956 0.41905
Pocket No.: 2; Query (leader) PDB : 4AJX; Ligand: RCO; 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: 4ajx.bio1) has 217 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 3; Query (leader) PDB : 4AJX; Ligand: RCO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ajx.bio1) has 220 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 4; Query (leader) PDB : 4AJX; Ligand: RCO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ajx.bio1) has 220 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 5; Query (leader) PDB : 4AJX; Ligand: RCO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4ajx.bio1) has 211 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 6; Query (leader) PDB : 4AJX; Ligand: RCO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4ajx.bio1) has 208 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
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