Receptor
PDB id Resolution Class Description Source Keywords
3NQ3 1.9 Å NON-ENZYME: TRANSPORT BOVINE BETA-LACTOGLOBULIN COMPLEX WITH CAPRIC ACID BOS TAURUS BETA-LACTOGLOBULIN LIPOCALIN BOVINE MILK CAPRIC ACID DECACID FATTY ACID TRANSPORT PROTEIN
Ref.: TWO MODES OF FATTY ACID BINDING TO BOVINE BETA-LACTOGLOBULIN-CRYSTALLOGRAPHIC AND SPECTROSCOP STUDIES J.MOL.RECOGNIT. V. 24 341 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:163;
Invalid;
none;
submit data
35.453 Cl [Cl-]
DKA A:3053;
Valid;
none;
Kd = 166 uM
172.265 C10 H20 O2 CCCCC...
GOL A:3968;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GJ5 2.4 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF A SECONDARY VITAMIN D3 BINDING SITE OF MILK BETA-LACTOGLOBULIN BOS TAURUS BETA-LACTOGLOBULIN VITAMIN D3 TRANSPORT PROTEIN
Ref.: CRYSTAL STRUCTURE OF A SECONDARY VITAMIN D3 BINDING SITE OF MILK BETA-LACTOGLOBULIN. PROTEINS V. 71 1197 2008
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3NQ3 Kd = 166 uM DKA C10 H20 O2 CCCCCCCCCC....
2 1GX8 - RTL C20 H30 O CC1=C(C(CC....
3 3UEX - STE C18 H36 O2 CCCCCCCCCC....
4 5NUK - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
5 1B0O - PLM C16 H32 O2 CCCCCCCCCC....
6 3UEV Ka = 778000 M^-1 MYR C14 H28 O2 CCCCCCCCCC....
7 1GX9 - REA C20 H28 O2 CC1=C(C(CC....
8 3UEW Ka = 2040000 M^-1 PLM C16 H32 O2 CCCCCCCCCC....
9 3NQ9 Kd = 92.6 uM OCA C8 H16 O2 CCCCCCCC(=....
10 5NUN - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
11 6GFS Kd = 0.00000145 M F15 C15 H30 O2 CCCCCCCCCC....
12 3UEU Ka = 172000 M^-1 DAO C12 H24 O2 CCCCCCCCCC....
13 4IB6 Ka = 248000 M^-1 DAO C12 H24 O2 CCCCCCCCCC....
14 4Y0Q Ka = 3000 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
15 5NUM - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
16 6GE7 Kd = 0.00000145 M EW8 C19 H38 O2 CCCCCCCCCC....
17 6GHH Kd = 0.00000145 M TDA C13 H26 O2 CCCCCCCCCC....
18 6GF9 Kd = 0.00000145 M X90 C17 H34 O2 CCCCCCCCCC....
19 2GJ5 Kd = 4.74 nM VD3 C27 H44 O CC(C)CCC[C....
20 4Y0P Ka = 885 M^-1 TE4 C15 H24 N2 O2 CCCCNc1ccc....
21 1BSO - BRC C12 H23 Br O2 C(CCCCCC(=....
22 4Y0R Ka = 3000 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
23 5K06 - MYR C14 H28 O2 CCCCCCCCCC....
24 5HTD - MYR C14 H28 O2 CCCCCCCCCC....
25 1GXA - PLM C16 H32 O2 CCCCCCCCCC....
26 4Y0S Ka = 20800 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 175 families.
1 3NQ3 Kd = 166 uM DKA C10 H20 O2 CCCCCCCCCC....
2 1GX8 - RTL C20 H30 O CC1=C(C(CC....
3 3UEX - STE C18 H36 O2 CCCCCCCCCC....
4 5NUK - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
5 1B0O - PLM C16 H32 O2 CCCCCCCCCC....
6 3UEV Ka = 778000 M^-1 MYR C14 H28 O2 CCCCCCCCCC....
7 1GX9 - REA C20 H28 O2 CC1=C(C(CC....
8 3UEW Ka = 2040000 M^-1 PLM C16 H32 O2 CCCCCCCCCC....
9 3NQ9 Kd = 92.6 uM OCA C8 H16 O2 CCCCCCCC(=....
10 5NUN - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
11 6GFS Kd = 0.00000145 M F15 C15 H30 O2 CCCCCCCCCC....
12 3UEU Ka = 172000 M^-1 DAO C12 H24 O2 CCCCCCCCCC....
13 4IB6 Ka = 248000 M^-1 DAO C12 H24 O2 CCCCCCCCCC....
14 4Y0Q Ka = 3000 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
15 5NUM - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
16 6GE7 Kd = 0.00000145 M EW8 C19 H38 O2 CCCCCCCCCC....
17 6GHH Kd = 0.00000145 M TDA C13 H26 O2 CCCCCCCCCC....
18 6GF9 Kd = 0.00000145 M X90 C17 H34 O2 CCCCCCCCCC....
19 2GJ5 Kd = 4.74 nM VD3 C27 H44 O CC(C)CCC[C....
20 4Y0P Ka = 885 M^-1 TE4 C15 H24 N2 O2 CCCCNc1ccc....
21 1BSO - BRC C12 H23 Br O2 C(CCCCCC(=....
22 4Y0R Ka = 3000 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
23 5K06 - MYR C14 H28 O2 CCCCCCCCCC....
24 5HTD - MYR C14 H28 O2 CCCCCCCCCC....
25 1GXA - PLM C16 H32 O2 CCCCCCCCCC....
26 4Y0S Ka = 20800 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 149 families.
1 3NQ3 Kd = 166 uM DKA C10 H20 O2 CCCCCCCCCC....
2 1GX8 - RTL C20 H30 O CC1=C(C(CC....
3 3UEX - STE C18 H36 O2 CCCCCCCCCC....
4 5NUK - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
5 1B0O - PLM C16 H32 O2 CCCCCCCCCC....
6 3UEV Ka = 778000 M^-1 MYR C14 H28 O2 CCCCCCCCCC....
7 1GX9 - REA C20 H28 O2 CC1=C(C(CC....
8 3UEW Ka = 2040000 M^-1 PLM C16 H32 O2 CCCCCCCCCC....
9 3NQ9 Kd = 92.6 uM OCA C8 H16 O2 CCCCCCCC(=....
10 5NUN - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
11 6GFS Kd = 0.00000145 M F15 C15 H30 O2 CCCCCCCCCC....
12 3UEU Ka = 172000 M^-1 DAO C12 H24 O2 CCCCCCCCCC....
13 4IB6 Ka = 248000 M^-1 DAO C12 H24 O2 CCCCCCCCCC....
14 4Y0Q Ka = 3000 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
15 5NUM - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
16 6GE7 Kd = 0.00000145 M EW8 C19 H38 O2 CCCCCCCCCC....
17 6GHH Kd = 0.00000145 M TDA C13 H26 O2 CCCCCCCCCC....
18 6GF9 Kd = 0.00000145 M X90 C17 H34 O2 CCCCCCCCCC....
19 2GJ5 Kd = 4.74 nM VD3 C27 H44 O CC(C)CCC[C....
20 4Y0P Ka = 885 M^-1 TE4 C15 H24 N2 O2 CCCCNc1ccc....
21 1BSO - BRC C12 H23 Br O2 C(CCCCCC(=....
22 4Y0R Ka = 3000 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
23 5K06 - MYR C14 H28 O2 CCCCCCCCCC....
24 5HTD - MYR C14 H28 O2 CCCCCCCCCC....
25 1GXA - PLM C16 H32 O2 CCCCCCCCCC....
26 4Y0S Ka = 20800 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DKA; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 EW8 1 1
3 TDA 1 1
4 F15 1 1
5 PLM 1 1
6 STE 1 1
7 X90 1 1
8 DAO 1 1
9 KNA 1 1
10 DCR 1 1
11 F23 1 1
12 11A 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 OLA 0.71875 0.954545
21 NER 0.71875 0.954545
22 VCA 0.666667 0.954545
23 PAM 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EIC 0.538462 0.913043
35 EOD 0.538462 0.7
36 D0G 0.5 0.954545
37 BMJ 0.5 0.954545
38 BNV 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 HXD 0.459459 0.807692
43 56S 0.459459 0.653846
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 9J6 0.441176 0.666667
48 OOA 0.441176 0.76
49 CUY 0.435897 0.68
50 6UL 0.435897 0.68
51 CNS 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 1QW 0.418605 0.606061
55 GYM 0.418605 0.606061
56 O8N 0.413793 0.75
57 1DO 0.413793 0.75
58 PL3 0.413793 0.75
59 OC9 0.413793 0.75
60 DE1 0.413793 0.75
61 F09 0.413793 0.75
62 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GJ5; Ligand: VD3; 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: 2gj5.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2GJ5; Ligand: VD3; 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: 2gj5.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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