Receptor
PDB id Resolution Class Description Source Keywords
1GNI 2.4 Å NON-ENZYME: OTHER HUMAN SERUM ALBUMIN COMPLEXED WITH CIS-9-OCTADECENOIC ACID (OLEIC ACID) HOMO SAPIENS PLASMA PROTEIN METAL-BINDING LIPID-BINDING GLYCOPROTEIN
Ref.: CRYSTAL STRUCTURES OF HUMAN SERUM ALBUMIN COMPLEXED WITH MONOUNSATURATED AND POLYUNSATURATED FATTY ACIDS. J.MOL.BIOL. V. 314 955 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OLA A:1001;
A:1002;
A:1003;
A:1004;
A:1005;
A:1006;
A:1007;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
Kd = 8.5 nM
282.461 C18 H34 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GNI 2.4 Å NON-ENZYME: OTHER HUMAN SERUM ALBUMIN COMPLEXED WITH CIS-9-OCTADECENOIC ACID (OLEIC ACID) HOMO SAPIENS PLASMA PROTEIN METAL-BINDING LIPID-BINDING GLYCOPROTEIN
Ref.: CRYSTAL STRUCTURES OF HUMAN SERUM ALBUMIN COMPLEXED WITH MONOUNSATURATED AND POLYUNSATURATED FATTY ACIDS. J.MOL.BIOL. V. 314 955 2001
Members (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4E99 - P8S C8 H F17 O3 S C(C(C(C(C(....
2 1E7G - MYR C14 H28 O2 CCCCCCCCCC....
3 2XW1 - 9NV C17 H22 N2 O4 S CCC[C@@H](....
4 4L8U - 9AZ C20 H19 N3 O5 CC[C@](C1=....
5 2XVV - MYR C14 H28 O2 CCCCCCCCCC....
6 2BXK - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
7 2BXH - IOS C8 H7 N O4 S c1ccc2c(c1....
8 4BKE - PLM C16 H32 O2 CCCCCCCCCC....
9 1E7A - PFL C12 H18 O CC(C)c1ccc....
10 4Z69 - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
11 1HA2 Kd = 2.9 uM SWF C19 H16 O4 CC(=O)C[C@....
12 6EZQ Kd = 14 uM C7K C18 H26 N4 O5 c1cc(c2c(c....
13 1GNI Kd = 8.5 nM OLA C18 H34 O2 CCCCCCCCC=....
14 5ID7 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
15 2BXA - C1F C12 H16 O5 CCCc1c(c(c....
16 4L9K - EHF C20 H18 N2 O5 CC[C@](C1=....
17 2BXP - P1Z C19 H20 N2 O2 CCCCC1C(=O....
18 2XW0 - 9NF C21 H22 N2 O4 S CN(C)c1ccc....
19 1BJ5 - MYR C14 H28 O2 CCCCCCCCCC....
20 4IW2 - GLC C6 H12 O6 C([C@@H]1[....
21 1E7C - MYR C14 H28 O2 CCCCCCCCCC....
22 4LA0 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
23 1E7F - DAO C12 H24 O2 CCCCCCCCCC....
24 6A7P Ka = 7.51 M^-1 9SC C23 H27 Cl2 N3 O2 c1cc(c(c(c....
25 2BXI - MYR C14 H28 O2 CCCCCCCCCC....
26 1E7B - HLT C2 H Br Cl F3 [C@@H](C(F....
27 1H9Z Kd = 3.8 uM RWF C19 H16 O4 CC(=O)C[C@....
28 1HK4 Kd = 4.9 uM T44 C15 H11 I4 N O4 c1c(cc(c(c....
29 2BXM - MYR C14 H28 O2 CCCCCCCCCC....
30 1E7E - DKA C10 H20 O2 CCCCCCCCCC....
31 1E7H - PLM C16 H32 O2 CCCCCCCCCC....
70% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4E99 - P8S C8 H F17 O3 S C(C(C(C(C(....
2 1E7G - MYR C14 H28 O2 CCCCCCCCCC....
3 2XW1 - 9NV C17 H22 N2 O4 S CCC[C@@H](....
4 4L8U - 9AZ C20 H19 N3 O5 CC[C@](C1=....
5 2XVV - MYR C14 H28 O2 CCCCCCCCCC....
6 2BXK - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
7 2BXH - IOS C8 H7 N O4 S c1ccc2c(c1....
8 4BKE - PLM C16 H32 O2 CCCCCCCCCC....
9 1E7A - PFL C12 H18 O CC(C)c1ccc....
10 4Z69 - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
11 1HA2 Kd = 2.9 uM SWF C19 H16 O4 CC(=O)C[C@....
12 6EZQ Kd = 14 uM C7K C18 H26 N4 O5 c1cc(c2c(c....
13 1GNI Kd = 8.5 nM OLA C18 H34 O2 CCCCCCCCC=....
14 5ID7 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
15 2BXA - C1F C12 H16 O5 CCCc1c(c(c....
16 4L9K - EHF C20 H18 N2 O5 CC[C@](C1=....
17 2BXP - P1Z C19 H20 N2 O2 CCCCC1C(=O....
18 2XW0 - 9NF C21 H22 N2 O4 S CN(C)c1ccc....
19 1BJ5 - MYR C14 H28 O2 CCCCCCCCCC....
20 4IW2 - GLC C6 H12 O6 C([C@@H]1[....
21 1E7C - MYR C14 H28 O2 CCCCCCCCCC....
22 4LA0 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
23 1E7F - DAO C12 H24 O2 CCCCCCCCCC....
24 6A7P Ka = 7.51 M^-1 9SC C23 H27 Cl2 N3 O2 c1cc(c(c(c....
25 2BXI - MYR C14 H28 O2 CCCCCCCCCC....
26 1E7B - HLT C2 H Br Cl F3 [C@@H](C(F....
27 1H9Z Kd = 3.8 uM RWF C19 H16 O4 CC(=O)C[C@....
28 1HK4 Kd = 4.9 uM T44 C15 H11 I4 N O4 c1c(cc(c(c....
29 2BXM - MYR C14 H28 O2 CCCCCCCCCC....
30 1E7E - DKA C10 H20 O2 CCCCCCCCCC....
31 1E7H - PLM C16 H32 O2 CCCCCCCCCC....
32 5OTB - PRO C5 H9 N O2 C1C[C@H](N....
33 5OSW - DIU C7 H4 I2 O3 c1c(cc(c(c....
34 5ID9 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
35 4J2V - DIU C7 H4 I2 O3 c1c(cc(c(c....
36 5DQF Kd = 320 uM CZE C21 H25 Cl N2 O3 c1ccc(cc1)....
37 4OT2 - NPS C14 H14 O3 C[C@@H](c1....
38 5DBY Ka = 7730000 M^-1 NPS C14 H14 O3 C[C@@H](c1....
39 4ZBQ Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
40 4ZBR Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
50% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4E99 - P8S C8 H F17 O3 S C(C(C(C(C(....
2 1E7G - MYR C14 H28 O2 CCCCCCCCCC....
3 2XW1 - 9NV C17 H22 N2 O4 S CCC[C@@H](....
4 4L8U - 9AZ C20 H19 N3 O5 CC[C@](C1=....
5 2XVV - MYR C14 H28 O2 CCCCCCCCCC....
6 2BXK - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
7 2BXH - IOS C8 H7 N O4 S c1ccc2c(c1....
8 4BKE - PLM C16 H32 O2 CCCCCCCCCC....
9 1E7A - PFL C12 H18 O CC(C)c1ccc....
10 4Z69 - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
11 1HA2 Kd = 2.9 uM SWF C19 H16 O4 CC(=O)C[C@....
12 6EZQ Kd = 14 uM C7K C18 H26 N4 O5 c1cc(c2c(c....
13 1GNI Kd = 8.5 nM OLA C18 H34 O2 CCCCCCCCC=....
14 5ID7 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
15 2BXA - C1F C12 H16 O5 CCCc1c(c(c....
16 4L9K - EHF C20 H18 N2 O5 CC[C@](C1=....
17 2BXP - P1Z C19 H20 N2 O2 CCCCC1C(=O....
18 2XW0 - 9NF C21 H22 N2 O4 S CN(C)c1ccc....
19 1BJ5 - MYR C14 H28 O2 CCCCCCCCCC....
20 4IW2 - GLC C6 H12 O6 C([C@@H]1[....
21 1E7C - MYR C14 H28 O2 CCCCCCCCCC....
22 4LA0 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
23 1E7F - DAO C12 H24 O2 CCCCCCCCCC....
24 6A7P Ka = 7.51 M^-1 9SC C23 H27 Cl2 N3 O2 c1cc(c(c(c....
25 2BXI - MYR C14 H28 O2 CCCCCCCCCC....
26 1E7B - HLT C2 H Br Cl F3 [C@@H](C(F....
27 1H9Z Kd = 3.8 uM RWF C19 H16 O4 CC(=O)C[C@....
28 1HK4 Kd = 4.9 uM T44 C15 H11 I4 N O4 c1c(cc(c(c....
29 2BXM - MYR C14 H28 O2 CCCCCCCCCC....
30 1E7E - DKA C10 H20 O2 CCCCCCCCCC....
31 1E7H - PLM C16 H32 O2 CCCCCCCCCC....
32 5OKL - PAM C16 H30 O2 CCCCCCC=C/....
33 5OTB - PRO C5 H9 N O2 C1C[C@H](N....
34 5OSW - DIU C7 H4 I2 O3 c1c(cc(c(c....
35 5ID9 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
36 4J2V - DIU C7 H4 I2 O3 c1c(cc(c(c....
37 5DQF Kd = 320 uM CZE C21 H25 Cl N2 O3 c1ccc(cc1)....
38 4OT2 - NPS C14 H14 O3 C[C@@H](c1....
39 5DBY Ka = 7730000 M^-1 NPS C14 H14 O3 C[C@@H](c1....
40 4ZBQ Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
41 4ZBR Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OLA; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 OLA 1 1
2 NER 1 1
3 ELA 1 1
4 VCA 0.939394 1
5 PAM 0.939394 1
6 MYZ 0.852941 0.954545
7 EIC 0.725 0.956522
8 DCR 0.71875 0.954545
9 F15 0.71875 0.954545
10 EW8 0.71875 0.954545
11 X90 0.71875 0.954545
12 TDA 0.71875 0.954545
13 DKA 0.71875 0.954545
14 STE 0.71875 0.954545
15 MYR 0.71875 0.954545
16 11A 0.71875 0.954545
17 DAO 0.71875 0.954545
18 KNA 0.71875 0.954545
19 PLM 0.71875 0.954545
20 F23 0.71875 0.954545
21 OCA 0.6875 0.954545
22 ODD 0.675 0.956522
23 RCL 0.625 0.88
24 LNL 0.613636 0.869565
25 SHV 0.606061 0.909091
26 KTC 0.605263 0.84
27 3X1 0.564103 0.863636
28 ODT 0.555556 0.826087
29 T25 0.54717 0.709677
30 AZ1 0.53125 0.615385
31 10X 0.529412 0.645161
32 10Y 0.529412 0.645161
33 6NA 0.529412 0.863636
34 OLB 0.519231 0.617647
35 OLC 0.519231 0.617647
36 243 0.519231 0.846154
37 MVC 0.490566 0.617647
38 ACD 0.488889 0.956522
39 VA 0.478261 0.692308
40 3LA 0.47619 0.769231
41 78M 0.471698 0.617647
42 78N 0.471698 0.617647
43 EOD 0.468085 0.677419
44 MPG 0.45283 0.617647
45 14V 0.444444 0.714286
46 LEA 0.441176 0.772727
47 T24 0.438596 0.769231
48 BRC 0.435897 0.64
49 14U 0.431818 0.678571
50 M12 0.428571 0.833333
51 UNA 0.421053 0.636364
52 OCD 0.421053 0.636364
53 8YP 0.421053 0.636364
54 D0G 0.4 0.913043
55 BNV 0.4 0.913043
56 BMJ 0.4 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GNI; Ligand: OLA; 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: 1gni.bio1) has 153 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1GNI; Ligand: OLA; 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: 1gni.bio1) has 159 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1GNI; Ligand: OLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1gni.bio1) has 105 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1GNI; Ligand: OLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1gni.bio1) has 156 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1GNI; Ligand: OLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1gni.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1GNI; Ligand: OLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1gni.bio1) has 159 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1GNI; Ligand: OLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1gni.bio1) has 159 residues
No: Leader PDB Ligand Sequence Similarity
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