Receptor
PDB id Resolution Class Description Source Keywords
3BIB 2.5 Å NON-ENZYME: IMMUNE TIM-4 IN COMPLEX WITH PHOSPHATIDYLSERINE MUS MUSCULUS BETA BARREL IMMUNOGLOBULIN FOLD IGV DOMAIN TIM GLYCOPROTEIN IMMUNOGLOBULIN DOMAIN MEMBRANE POLYMORPHISMTRANSMEMBRANE IMMUNE SYSTEM
Ref.: STRUCTURES OF T CELL IMMUNOGLOBULIN MUCIN PROTEIN 4 SHOW A METAL-ION-DEPENDENT LIGAND BINDING SITE WHERE PHOSPHATIDYLSERINE BINDS. IMMUNITY V. 27 941 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA X:117;
Part of Protein;
none;
submit data
22.99 Na [Na+]
PSF X:118;
Valid;
none;
ic50 = 4 mM
455.437 C18 H34 N O10 P CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BIB 2.5 Å NON-ENZYME: IMMUNE TIM-4 IN COMPLEX WITH PHOSPHATIDYLSERINE MUS MUSCULUS BETA BARREL IMMUNOGLOBULIN FOLD IGV DOMAIN TIM GLYCOPROTEIN IMMUNOGLOBULIN DOMAIN MEMBRANE POLYMORPHISMTRANSMEMBRANE IMMUNE SYSTEM
Ref.: STRUCTURES OF T CELL IMMUNOGLOBULIN MUCIN PROTEIN 4 SHOW A METAL-ION-DEPENDENT LIGAND BINDING SITE WHERE PHOSPHATIDYLSERINE BINDS. IMMUNITY V. 27 941 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 3BIB ic50 = 4 mM PSF C18 H34 N O10 P CCCCCC(=O)....
2 3BIA ic50 = 125 mM TLA C4 H6 O6 [C@@H]([C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 3BIB ic50 = 4 mM PSF C18 H34 N O10 P CCCCCC(=O)....
2 3BIA ic50 = 125 mM TLA C4 H6 O6 [C@@H]([C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 3BIB ic50 = 4 mM PSF C18 H34 N O10 P CCCCCC(=O)....
2 3BIA ic50 = 125 mM TLA C4 H6 O6 [C@@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PSF; Similar ligands found: 75
No: Ligand ECFP6 Tc MDL keys Tc
1 PSF 1 1
2 P5S 0.873016 1
3 44G 0.723077 0.843137
4 CD4 0.676471 0.84
5 44E 0.66129 0.803922
6 PEH 0.642857 0.90566
7 PEF 0.642857 0.90566
8 PTY 0.642857 0.90566
9 8PE 0.642857 0.90566
10 PEV 0.642857 0.90566
11 LHG 0.633803 0.843137
12 9PE 0.633803 0.90566
13 PGT 0.633803 0.843137
14 XP5 0.611111 0.745763
15 PEE 0.611111 0.888889
16 CN3 0.605263 0.84
17 6PL 0.594595 0.745763
18 HGP 0.594595 0.745763
19 HGX 0.594595 0.745763
20 PC7 0.594595 0.745763
21 LIO 0.594595 0.745763
22 PLD 0.594595 0.745763
23 PD7 0.590909 0.803922
24 CN6 0.578947 0.84
25 3PH 0.573529 0.803922
26 LPP 0.573529 0.803922
27 6PH 0.573529 0.803922
28 7PH 0.573529 0.803922
29 L9Q 0.56962 0.888889
30 LOP 0.56962 0.888889
31 7P9 0.565217 0.803922
32 PX2 0.565217 0.784314
33 PGW 0.5625 0.826923
34 PGV 0.555556 0.826923
35 DR9 0.555556 0.826923
36 PGK 0.548781 0.796296
37 P6L 0.548781 0.826923
38 PIF 0.544304 0.736842
39 52N 0.54321 0.736842
40 PIO 0.54321 0.736842
41 OZ2 0.542169 0.826923
42 PII 0.538462 0.75
43 ZPE 0.536585 0.888889
44 PCW 0.53012 0.733333
45 DGG 0.529412 0.796296
46 S12 0.525 0.960784
47 IP9 0.52439 0.719298
48 PIZ 0.518072 0.719298
49 PCK 0.517647 0.709677
50 GP7 0.517241 0.888889
51 CDL 0.513158 0.764706
52 PEK 0.511628 0.888889
53 M7U 0.506494 0.803922
54 PSC 0.488889 0.733333
55 B7N 0.482759 0.736842
56 AGA 0.475 0.807692
57 PDK 0.46875 0.786885
58 EPH 0.463158 0.888889
59 3PE 0.4625 0.830189
60 PCF 0.451219 0.706897
61 MC3 0.451219 0.706897
62 PC1 0.451219 0.706897
63 PC5 0.448718 0.629032
64 8ND 0.445946 0.648148
65 PBU 0.444444 0.684211
66 T7X 0.431579 0.736842
67 GSE 0.430769 0.784314
68 DB4 0.43038 0.684211
69 P3A 0.428571 0.792453
70 PIE 0.428571 0.689655
71 LPS 0.417722 0.960784
72 5P5 0.409639 0.684211
73 PIB 0.409639 0.684211
74 3PC 0.409639 0.689655
75 L9R 0.406593 0.694915
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BIB; Ligand: PSF; Similar sites found: 49
This union binding pocket(no: 1) in the query (biounit: 3bib.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JFZ 003 0.02719 0.43587 None
2 1ATL 0QI 0.01212 0.43185 None
3 3SUD SUE 0.01065 0.42239 None
4 3KEE 30B 0.01105 0.42174 None
5 3P8N L4T 0.01414 0.41937 None
6 1OGD RIP 0.007101 0.41904 None
7 4CO3 ATP 0.02622 0.40968 None
8 3KIH GDL 0.01754 0.40897 None
9 4NWK 2R8 0.02193 0.40594 None
10 1ZC3 GNP 0.02503 0.40552 None
11 2BGS NDP 0.03106 0.40106 None
12 5CZY SAM 0.004176 0.44305 1.72414
13 3KIF GDL 0.008197 0.41392 1.88679
14 1MT6 SAH 0.01317 0.408 2.58621
15 2NYR SVR 0.04418 0.43353 3.44828
16 1TL2 NDG 0.01044 0.42127 3.44828
17 4ZLA BES 0.01061 0.41926 3.44828
18 3AHO 3A2 0.01817 0.41194 3.44828
19 1S8F GDP 0.01255 0.40413 3.44828
20 1CX4 CMP 0.02889 0.40148 3.44828
21 4K81 GTP 0.0138 0.42239 4.31034
22 2CNE DFJ 0.02351 0.42021 4.31034
23 1M7G AV2 0.02873 0.41917 4.31034
24 2W5Z SAH 0.01156 0.41435 4.31034
25 2A9K GDP 0.01137 0.41108 4.31034
26 1G60 SAM 0.02031 0.40695 4.31034
27 1NJR XYL 0.03633 0.4051 4.31034
28 3UBM COA 0.04538 0.40187 4.31034
29 2XTN GTP 0.02849 0.40048 4.31034
30 5FQC OK3 0.02551 0.41715 5.17241
31 4B2G V1N 0.02703 0.41357 5.17241
32 2GCG NDP 0.02297 0.4134 5.17241
33 3OOI SAM 0.02138 0.40864 5.17241
34 3HQP FDP 0.01413 0.40139 5.17241
35 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.01863 0.42134 6.03448
36 2RFI SAH 0.01203 0.41711 6.03448
37 4C1Q SAH 0.007348 0.4358 6.89655
38 2H21 SAM 0.01837 0.41887 6.89655
39 2B8W ALF 5GP 0.01173 0.41711 6.89655
40 5K2M ADP 0.02111 0.41371 6.89655
41 4NOS H4B 0.0133 0.40852 7.75862
42 4NOS H2B 0.01568 0.40383 7.75862
43 1TMT DPN PRO ARG 0.01938 0.40759 8.62069
44 1Q20 PLO 0.04306 0.40387 8.62069
45 4KGM ATP 0.01841 0.40068 8.62069
46 3RZ3 U94 0.01685 0.41378 10.3448
47 5D63 FUC GAL GLA 0.0232 0.40164 12.931
48 4YNM SAM 0.01378 0.41615 14.6552
49 1FIQ MTE 0.04756 0.42432 15.5172
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