Receptor
PDB id Resolution Class Description Source Keywords
3KFG 1.43 Å NON-ENZYME: OTHER MAJOR MOUSE URINARY PROTEIN IV COMPLEXED WITH 2-HEPTANONE MUS MUSCULUS PHEROMONE MAJOR URINARY PROTEIN LIPOCALIN BETA BARREL DIBOND PHEROMONE-BINDING SECRETED TRANSPORT TRANSPORT PRO
Ref.: HIGH RESOLUTION X-RAY STRUCTURES OF MOUSE MAJOR URI PROTEIN NASAL ISOFORM IN COMPLEX WITH PHEROMONES. PROTEIN SCI. V. 19 1469 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2EH A:301;
Valid;
none;
submit data
130.228 C8 H18 O CCCC[...
CL A:201;
A:202;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
HTX A:302;
Valid;
none;
submit data
114.185 C7 H14 O CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KFF 0.96 Å NON-ENZYME: OTHER MAJOR MOUSE URINARY PROTEIN IV COMPLEXED WITH 2-SEC-BUTYL-4, DIHYDROTHIAZOLE MUS MUSCULUS PHEROMONE MAJOR URINARY PROTEIN LIPOCALIN BETA BARREL DIBOND PHEROMONE-BINDING SECRETED TRANSPORT TRANSPORT PRO
Ref.: HIGH RESOLUTION X-RAY STRUCTURES OF MOUSE MAJOR URI PROTEIN NASAL ISOFORM IN COMPLEX WITH PHEROMONES. PROTEIN SCI. V. 19 1469 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3KFG - HTX C7 H14 O CCCCCC(=O)....
2 3KFI - 25R C6 H8 N2 Cc1cnc(cn1....
3 3KFF - XBT C7 H13 N S CC[C@@H](C....
4 3KFH - 2EH C8 H18 O CCCC[C@H](....
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: 2EH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2EH 1 1
Ligand no: 2; Ligand: HTX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HTX 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KFF; Ligand: XBT; 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: 3kff.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KFF; Ligand: ZBT; 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: 3kff.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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