Receptor
PDB id Resolution Class Description Source Keywords
2DM5 1.7 Å NON-ENZYME: TRANSPORT THERMODYNAMIC PENALTY ARISING FROM BURIAL OF A LIGAND POLAR GROUP WITHIN A HYDROPHOBIC POCKET OF A PROTEIN RECEPTOR MUS MUSCULUS BETA BARREL LIPOCALIN TRANSPORT PROTEIN
Ref.: THERMODYNAMIC PENALTY ARISING FROM BURIAL OF A LIGAND POLAR GROUP WITHIN A HYDROPHOBIC POCKET OF A PROTEIN RECEPTOR J.MOL.BIOL. V. 362 994 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:200;
A:201;
A:202;
A:311;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
ODI A:312;
Valid;
none;
Kd = 1011.8 uM
146.227 C8 H18 O2 C(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QY1 1.7 Å NON-ENZYME: TRANSPORT THERMODYNAMICS OF BINDING OF 2-METHOXY-3-ISOPROPYLPYRAZINE A METHOXY-3-ISOBUTYLPYRAZINE TO THE MAJOR URINARY PROTEIN MUS MUSCULUS LIPOCALIN BETA-BARREL MUP1 2-METHOXY-3-ISOBUTYLPYRAZINE PROTEIN
Ref.: THERMODYNAMICS OF BINDING OF 2-METHOXY-3-ISOPROPYLP AND 2-METHOXY-3-ISOBUTYLPYRAZINE TO THE MAJOR URINA PROTEIN. J.AM.CHEM.SOC. V. 126 1675 2004
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 1ZNH - OC9 C8 H18 O CCCCCCCCO
2 1JV4 - TZL C7 H11 N S CC[C@@H](C....
3 1ZNE - HE2 C6 H14 O CCCCCCO
4 1ZNL - DE1 C10 H22 O CCCCCCCCCC....
5 2DM5 Kd = 1011.8 uM ODI C8 H18 O2 C(CCCCO)CC....
6 1QY1 Kd = 0.3 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
7 1ZND - PE9 C5 H12 O CCCCCO
8 1ZNG - HE4 C7 H16 O CCCCCCCO
9 1QY2 Kd = 1.8 uM IPZ C8 H12 N2 O CC(C)c1c(n....
10 2NND Kd = 0.87 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
11 1MUP - TZL C7 H11 N S CC[C@@H](C....
12 1YP6 Kd = 0.47 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 175 families.
1 1ZNH - OC9 C8 H18 O CCCCCCCCO
2 1JV4 - TZL C7 H11 N S CC[C@@H](C....
3 1ZNE - HE2 C6 H14 O CCCCCCO
4 1ZNL - DE1 C10 H22 O CCCCCCCCCC....
5 2DM5 Kd = 1011.8 uM ODI C8 H18 O2 C(CCCCO)CC....
6 1QY1 Kd = 0.3 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
7 1ZND - PE9 C5 H12 O CCCCCO
8 1ZNG - HE4 C7 H16 O CCCCCCCO
9 1QY2 Kd = 1.8 uM IPZ C8 H12 N2 O CC(C)c1c(n....
10 2NND Kd = 0.87 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
11 1MUP - TZL C7 H11 N S CC[C@@H](C....
12 1YP6 Kd = 0.47 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
13 3KFG - HTX C7 H14 O CCCCCC(=O)....
14 3KFI - 25R C6 H8 N2 Cc1cnc(cn1....
15 3KFF - XBT C7 H13 N S CC[C@@H](C....
16 3KFH - 2EH C8 H18 O CCCC[C@H](....
17 1I06 - TZL C7 H11 N S CC[C@@H](C....
18 1I05 - LTL C8 H16 O2 CCC(=O)CCC....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 1PBO - SES C10 H18 N2 Se CCCCc1c([s....
2 1G85 Kd = 3.3 uM 3OL C8 H16 O CCCCC[C@H]....
3 1GT4 Kd = 0.3 uM UNA C11 H22 O CCCCCCCCCC....
4 1GT1 Kd = 1.2 uM 3OM C8 H16 O CCCCC[C@@H....
5 2HLV - LIK C12 H20 O2 CCCCC(=C)C....
6 1GT3 Kd = 1.2 uM 3OM C8 H16 O CCCCC[C@@H....
7 1GT5 Kd = 0.8 uM BZQ C13 H10 O c1ccc(cc1)....
8 1HN2 Kd = 3.3 uM 3OL C8 H16 O CCCCC[C@H]....
9 1JV4 - TZL C7 H11 N S CC[C@@H](C....
10 1ZNE - HE2 C6 H14 O CCCCCCO
11 1ZNL - DE1 C10 H22 O CCCCCCCCCC....
12 2DM5 Kd = 1011.8 uM ODI C8 H18 O2 C(CCCCO)CC....
13 1QY1 Kd = 0.3 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
14 1ZND - PE9 C5 H12 O CCCCCO
15 1ZNG - HE4 C7 H16 O CCCCCCCO
16 1QY2 Kd = 1.8 uM IPZ C8 H12 N2 O CC(C)c1c(n....
17 2NND Kd = 0.87 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
18 1MUP - TZL C7 H11 N S CC[C@@H](C....
19 1YP6 Kd = 0.47 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
20 3KFG - HTX C7 H14 O CCCCCC(=O)....
21 3KFI - 25R C6 H8 N2 Cc1cnc(cn1....
22 3KFF - XBT C7 H13 N S CC[C@@H](C....
23 3KFH - 2EH C8 H18 O CCCC[C@H](....
24 1HQP - PRZ C9 H14 N2 O CC(C)Cc1c(....
25 1DZP ic50 = 3.6 uM BZQ C13 H10 O c1ccc(cc1)....
26 1E00 ic50 = 0.8 uM DHM C10 H20 O C[C@H](CCC....
27 1E06 ic50 = 2.5 uM IPB C10 H14 O Cc1ccc(c(c....
28 1DZJ ic50 = 1.3 uM SES C10 H18 N2 Se CCCCc1c([s....
29 1DZM ic50 = 3.9 uM BZM C14 H12 O2 c1ccc(cc1)....
30 1E02 ic50 = 0.7 uM UNA C11 H22 O CCCCCCCCCC....
31 1DZK Kd = 0.8 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
32 1I05 - LTL C8 H16 O2 CCC(=O)CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ODI; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 ODI 1 1
2 HEZ 0.909091 1
3 PL3 0.611111 0.666667
4 DE1 0.611111 0.666667
5 F09 0.611111 0.666667
6 BDD 0.611111 0.809524
7 OC9 0.611111 0.666667
8 O8N 0.611111 0.666667
9 1DO 0.611111 0.666667
10 BU1 0.583333 0.894737
11 BHL BHL 0.555556 0.809524
12 BHL 0.555556 0.809524
13 HE4 0.555556 0.666667
14 PDO 0.5 0.714286
15 HE2 0.5 0.625
16 12H 0.478261 0.818182
17 4HA 0.411765 0.615385
18 MHN 0.409091 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QY1; Ligand: PRZ; 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: 1qy1.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QY1; Ligand: PRZ; 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: 1qy1.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1QY1; Ligand: PRZ; 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: 1qy1.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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