Receptor
PDB id Resolution Class Description Source Keywords
5OSW 1.78 Å NON-ENZYME: OTHER STRUCTURE OF CAPRINE SERUM ALBUMIN IN COMPLEX WITH 3,5-DIIOD ACID CAPRA HIRCUS CAPRINE SERUM ALBUMIN GOAT SERUM ALBUMIN 3 5-DIIODOSALICYDIU ORTHORHOMBIC CRYSTAL SYSTEM TRANSPORT PROTEIN
Ref.: CRYSTAL STRUCTURES OF SERUM ALBUMINS FROM DOMESTICA RUMINANTS AND THEIR COMPLEXES WITH 3,5-DIIODOSALICY ACTA CRYSTALLOGR D STRUCT V. 73 896 2017 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
JEF A:608;
Invalid;
none;
submit data
597.822 C30 H63 N O10 C[C@@...
DIU A:604;
A:606;
A:605;
A:603;
A:601;
A:602;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Atoms found MORE than expected: % Diff = 2;
none;
none;
none;
none;
none;
submit data
389.914 C7 H4 I2 O3 c1c(c...
AE4 A:609;
Valid;
none;
submit data
266.331 C12 H26 O6 CCOCC...
CIT A:607;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OSW 1.78 Å NON-ENZYME: OTHER STRUCTURE OF CAPRINE SERUM ALBUMIN IN COMPLEX WITH 3,5-DIIOD ACID CAPRA HIRCUS CAPRINE SERUM ALBUMIN GOAT SERUM ALBUMIN 3 5-DIIODOSALICYDIU ORTHORHOMBIC CRYSTAL SYSTEM TRANSPORT PROTEIN
Ref.: CRYSTAL STRUCTURES OF SERUM ALBUMINS FROM DOMESTICA RUMINANTS AND THEIR COMPLEXES WITH 3,5-DIIODOSALICY ACTA CRYSTALLOGR D STRUCT V. 73 896 2017 BIOL
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5OTB - PRO C5 H9 N O2 C1C[C@H](N....
2 5OSW - DIU C7 H4 I2 O3 c1c(cc(c(c....
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: DIU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DIU 1 1
Ligand no: 2; Ligand: AE4; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 PE4 1 1
2 AE4 1 1
3 PE5 1 1
4 7PE 1 1
5 AE3 0.954545 0.923077
6 P33 0.681818 0.814815
7 16P 0.681818 0.814815
8 PE3 0.681818 0.814815
9 33O 0.681818 0.814815
10 PE8 0.681818 0.814815
11 2PE 0.681818 0.814815
12 P6G 0.681818 0.814815
13 1PE 0.681818 0.814815
14 6JZ 0.681818 0.777778
15 XPE 0.681818 0.814815
16 PG4 0.681818 0.777778
17 P4G 0.681818 0.740741
18 P3G 0.681818 0.777778
19 12P 0.681818 0.814815
20 PGE 0.636364 0.777778
21 ETX 0.608696 0.807692
22 PEU 0.571429 0.857143
23 1PG 0.571429 0.857143
24 P15 0.571429 0.857143
25 TOE 0.571429 0.821429
26 15P 0.571429 0.857143
27 7PG 0.571429 0.857143
28 ETE 0.571429 0.821429
29 PEG 0.545455 0.740741
30 ME2 0.535714 0.689655
31 PGF 0.535714 0.724138
32 PE7 0.517241 0.785714
33 N8E 0.514286 0.962963
34 C10 0.514286 0.962963
35 CE1 0.514286 0.962963
36 32M 0.514286 0.962963
37 CE9 0.514286 0.962963
38 C8E 0.514286 0.962963
39 PG0 0.5 0.785714
40 P4C 0.454545 0.814815
41 2NV 0.441176 0.657143
42 OP2 0.441176 0.758621
43 TEG 0.411765 0.724138
Ligand no: 3; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OSW; Ligand: DIU; 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: 5osw.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5OSW; Ligand: CIT; 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: 5osw.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5OSW; Ligand: DIU; 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: 5osw.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5OSW; Ligand: DIU; 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: 5osw.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5OSW; Ligand: AE4; 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: 5osw.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5OSW; Ligand: DIU; 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: 5osw.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5OSW; Ligand: DIU; 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: 5osw.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5OSW; Ligand: DIU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5osw.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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