Binding MOAD - The Mother of All Databases

Navigate: Expand All | Collapse All; Receptor | Ligand | View in 3D; Family: 90% | 70% | 50% | site
External Links: |
Download: Structure Biounit | Ligand Information; PDB : .ZIP | .CSV; Family 90% : .ZIP | .CSV; Class : .ZIP | .CSV

Receptor

PDB id	Resolution	Class	Description	Source	Keywords
2A8U	1.69 Å	EC: 2.4.1.37	CRYSTAL STRUCTURE OF HUMAN GALACTOSYLTRANSFERASE (GTB) COMPL BETA-METHYL LACTOSIDE	HOMO SAPIENS	GTB BLOOD GROUP ABO(H) GLYCOSYLTRANSFERASE RETAINING TR
Ref.:	DIFFERENTIAL RECOGNITION OF THE TYPE I AND II H ANT ACCEPTORS BY THE HUMAN ABO(H) BLOOD GROUP A AND B GLYCOSYLTRANSFERASES. J.BIOL.CHEM. V. 281 3625 2006

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	Molecular Weight (Da)	Formula	SMILES
CL	A:406;	Invalid;	none;	submit data	35.453	Cl	[Cl-]
MN	A:450;	Part of Protein;	none;	submit data	54.938	Mn	[Mn+2...
UDP	A:1;	Valid;	none;	submit data	404.161	C9 H14 N2 O12 P2	C1=CN...
MGL GAL	B:1;	Valid;	none;	submit data	356.324	n/a	O(C)C...

View in 3D viewer

90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
3IOI	1.45 Å	EC: 2.4.1.37	CRYSTAL STRUCTURE OF THE FUCOSYLGALACTOSIDE ALPHA N- ACETYLGALACTOSAMINYLTRANSFERASE (GTA, CISAB MUTANT L266G, GC OMPLEX WITH A NOVEL UDP-GAL DERIVED INHIBITOR (1GW)	HOMO SAPIENS	GTA ABO CISAB MUTANT AA(GLY)B ROSSMANN FOLD INHIBITOR CLOSED CONFORMATION BLOOD GROUP ANTIGEN GLYCOPROTEIN GLYCOSYLTRANSFERASE GOLGI APPARATUS MANGANESE MEMBRANE BINDING POLYMORPHISM SECRETED SIGNAL-ANCHOR TRANSFERASETRANSMEMBRANE
Ref.:	STRUCTURAL AND MECHANISTIC BASIS FOR A NEW MODE OF GLYCOSYLTRANSFERASE INHIBITION. NAT.CHEM.BIOL. V. 6 321 2010

Members (97)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1 families.
1	1R7X	-	AIG FUC	n/a	n/a
2	1WT1	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
3	2RJ6	-	BHE	C20 H38 O10	CCCCCCCCO[....
4	1ZI4	-	NAG GAL FUC	n/a	n/a
5	1LZJ	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
6	3SX8	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
7	1R7Y	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
8	1R7T	-	DLG FUC	n/a	n/a
9	2RJ0	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
10	1ZI5	-	NAG GAL FUC	n/a	n/a
11	5C3D	-	URM	C16 H26 N2 O16 P2	C1=CN(C(=O....
12	3SX3	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
13	1R82	-	GDU	C15 H24 N2 O17 P2	C1=CN(C(=O....
14	4FRO	-	GAL	C6 H12 O6	C([C@@H]1[....
15	4FRM	-	GAL	C6 H12 O6	C([C@@H]1[....
16	5C4B	-	UPG	C15 H24 N2 O17 P2	C1=CN(C(=O....
17	1ZJ0	-	GLC GAL	n/a	n/a
18	5C38	-	URM	C16 H26 N2 O16 P2	C1=CN(C(=O....
19	5C47	-	DA8	C20 H38 O9	CCCCCCCCO[....
20	5C48	-	URM	C16 H26 N2 O16 P2	C1=CN(C(=O....
21	4FRL	-	GAL	C6 H12 O6	C([C@@H]1[....
22	3SXB	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
23	1ZJO	-	DR4	C16 H30 O8	COC(=O)CCC....
24	2RJ5	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
25	2O1H	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
26	1R7V	-	AIG FUC	n/a	n/a
27	5C1H	-	DA8	C20 H38 O9	CCCCCCCCO[....
28	4FQW	-	GAL	C6 H12 O6	C([C@@H]1[....
29	3IOJ	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
30	1ZJ1	-	NDG GAL	n/a	n/a
31	5C3B	-	URM	C16 H26 N2 O16 P2	C1=CN(C(=O....
32	3V0L	Ki = 3 uM	2GW	C21 H28 N2 O17 P2	c1ccc(cc1)....
33	2A8W	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
34	2RJ7	-	GDU	C15 H24 N2 O17 P2	C1=CN(C(=O....
35	3SXD	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
36	2A8U	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
37	5C4F	-	UPG	C15 H24 N2 O17 P2	C1=CN(C(=O....
38	4FRA	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
39	5C1G	-	GDU	C15 H24 N2 O17 P2	C1=CN(C(=O....
40	3V0P	-	BHE	C20 H38 O10	CCCCCCCCO[....
41	5C4C	-	DA8	C20 H38 O9	CCCCCCCCO[....
42	4FRD	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
43	1ZIZ	-	GAL	C6 H12 O6	C([C@@H]1[....
44	3I0F	-	U	C9 H13 N2 O9 P	C1=CN(C(=O....
45	4FRE	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
46	3SXA	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
47	1ZJP	-	DR4	C16 H30 O8	COC(=O)CCC....
48	5C49	-	4YA	C18 H34 O10	CCCCCCO[C@....
49	5C3A	-	URM	C16 H26 N2 O16 P2	C1=CN(C(=O....
50	5C4E	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
51	3ZGG	-	IUG	C22 H30 N3 O19 P2	c1ccc(c(c1....
52	3I0I	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
53	1WT2	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
54	4GBP	-	GAL	C6 H12 O6	C([C@@H]1[....
55	3V0Q	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
56	3I0G	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
57	1ZI3	-	NDG GAL	n/a	n/a
58	1ZHJ	-	GAL	C6 H12 O6	C([C@@H]1[....
59	4FRQ	-	GAL	C6 H12 O6	C([C@@H]1[....
60	3I0L	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
61	5C4D	-	UPG	C15 H24 N2 O17 P2	C1=CN(C(=O....
62	3ZGF	-	IUG	C22 H30 N3 O19 P2	c1ccc(c(c1....
63	5C8R	-	UPG	C15 H24 N2 O17 P2	C1=CN(C(=O....
64	3IOI	Ki = 0.53 uM	1GW	C20 H26 N2 O18 P2 S	c1cc(sc1C=....
65	3SXG	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
66	3I0J	-	BHG FUC	n/a	n/a
67	3SX5	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
68	3SXC	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
69	3V0M	-	5GW	C15 H18 N2 O12 P2	c1ccc(cc1)....
70	4FRP	-	GAL	C6 H12 O6	C([C@@H]1[....
71	4FRB	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
72	3I0D	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
73	5TJN	-	HSH GLA FUC	n/a	n/a
74	1R80	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
75	2RJ9	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
76	3I0K	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
77	2RJ1	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
78	4FRH	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
79	2RJ4	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
80	3I0E	-	BHG FUC	n/a	n/a
81	5C1L	-	GDU	C15 H24 N2 O17 P2	C1=CN(C(=O....
82	2RJ8	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
83	1R7U	-	DLG FUC	n/a	n/a
84	2RIX	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
85	5TJO	-	HSH GLA FUC	n/a	n/a
86	1ZJ3	-	NAG GAL FUC	n/a	n/a
87	5BXC	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
88	5TJL	-	HSH A2G FUC	n/a	n/a
89	1LZI	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
90	2RIY	-	BHE	C20 H38 O10	CCCCCCCCO[....
91	3SXE	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
92	3SX7	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
93	5C36	-	DA8	C20 H38 O9	CCCCCCCCO[....
94	5TJK	-	HSH A2G FUC	n/a	n/a
95	1ZJ2	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
96	1WT3	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
97	1R81	-	UD2	C17 H27 N3 O17 P2	CC(=O)N[C@....

70% Homology Family (97)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1 families.
1	1R7X	-	AIG FUC	n/a	n/a
2	1WT1	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
3	2RJ6	-	BHE	C20 H38 O10	CCCCCCCCO[....
4	1ZI4	-	NAG GAL FUC	n/a	n/a
5	1LZJ	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
6	3SX8	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
7	1R7Y	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
8	1R7T	-	DLG FUC	n/a	n/a
9	2RJ0	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
10	1ZI5	-	NAG GAL FUC	n/a	n/a
11	5C3D	-	URM	C16 H26 N2 O16 P2	C1=CN(C(=O....
12	3SX3	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
13	1R82	-	GDU	C15 H24 N2 O17 P2	C1=CN(C(=O....
14	4FRO	-	GAL	C6 H12 O6	C([C@@H]1[....
15	4FRM	-	GAL	C6 H12 O6	C([C@@H]1[....
16	5C4B	-	UPG	C15 H24 N2 O17 P2	C1=CN(C(=O....
17	1ZJ0	-	GLC GAL	n/a	n/a
18	5C38	-	URM	C16 H26 N2 O16 P2	C1=CN(C(=O....
19	5C47	-	DA8	C20 H38 O9	CCCCCCCCO[....
20	5C48	-	URM	C16 H26 N2 O16 P2	C1=CN(C(=O....
21	4FRL	-	GAL	C6 H12 O6	C([C@@H]1[....
22	3SXB	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
23	1ZJO	-	DR4	C16 H30 O8	COC(=O)CCC....
24	2RJ5	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
25	2O1H	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
26	1R7V	-	AIG FUC	n/a	n/a
27	5C1H	-	DA8	C20 H38 O9	CCCCCCCCO[....
28	4FQW	-	GAL	C6 H12 O6	C([C@@H]1[....
29	3IOJ	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
30	1ZJ1	-	NDG GAL	n/a	n/a
31	5C3B	-	URM	C16 H26 N2 O16 P2	C1=CN(C(=O....
32	3V0L	Ki = 3 uM	2GW	C21 H28 N2 O17 P2	c1ccc(cc1)....
33	2A8W	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
34	2RJ7	-	GDU	C15 H24 N2 O17 P2	C1=CN(C(=O....
35	3SXD	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
36	2A8U	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
37	5C4F	-	UPG	C15 H24 N2 O17 P2	C1=CN(C(=O....
38	4FRA	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
39	5C1G	-	GDU	C15 H24 N2 O17 P2	C1=CN(C(=O....
40	3V0P	-	BHE	C20 H38 O10	CCCCCCCCO[....
41	5C4C	-	DA8	C20 H38 O9	CCCCCCCCO[....
42	4FRD	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
43	1ZIZ	-	GAL	C6 H12 O6	C([C@@H]1[....
44	3I0F	-	U	C9 H13 N2 O9 P	C1=CN(C(=O....
45	4FRE	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
46	3SXA	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
47	1ZJP	-	DR4	C16 H30 O8	COC(=O)CCC....
48	5C49	-	4YA	C18 H34 O10	CCCCCCO[C@....
49	5C3A	-	URM	C16 H26 N2 O16 P2	C1=CN(C(=O....
50	5C4E	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
51	3ZGG	-	IUG	C22 H30 N3 O19 P2	c1ccc(c(c1....
52	3I0I	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
53	1WT2	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
54	4GBP	-	GAL	C6 H12 O6	C([C@@H]1[....
55	3V0Q	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
56	3I0G	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
57	1ZI3	-	NDG GAL	n/a	n/a
58	1ZHJ	-	GAL	C6 H12 O6	C([C@@H]1[....
59	4FRQ	-	GAL	C6 H12 O6	C([C@@H]1[....
60	3I0L	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
61	5C4D	-	UPG	C15 H24 N2 O17 P2	C1=CN(C(=O....
62	3ZGF	-	IUG	C22 H30 N3 O19 P2	c1ccc(c(c1....
63	5C8R	-	UPG	C15 H24 N2 O17 P2	C1=CN(C(=O....
64	3IOI	Ki = 0.53 uM	1GW	C20 H26 N2 O18 P2 S	c1cc(sc1C=....
65	3SXG	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
66	3I0J	-	BHG FUC	n/a	n/a
67	3SX5	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
68	3SXC	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
69	3V0M	-	5GW	C15 H18 N2 O12 P2	c1ccc(cc1)....
70	4FRP	-	GAL	C6 H12 O6	C([C@@H]1[....
71	4FRB	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
72	3I0D	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
73	5TJN	-	HSH GLA FUC	n/a	n/a
74	1R80	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
75	2RJ9	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
76	3I0K	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
77	2RJ1	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
78	4FRH	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
79	2RJ4	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
80	3I0E	-	BHG FUC	n/a	n/a
81	5C1L	-	GDU	C15 H24 N2 O17 P2	C1=CN(C(=O....
82	2RJ8	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
83	1R7U	-	DLG FUC	n/a	n/a
84	2RIX	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
85	5TJO	-	HSH GLA FUC	n/a	n/a
86	1ZJ3	-	NAG GAL FUC	n/a	n/a
87	5BXC	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
88	5TJL	-	HSH A2G FUC	n/a	n/a
89	1LZI	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
90	2RIY	-	BHE	C20 H38 O10	CCCCCCCCO[....
91	3SXE	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
92	3SX7	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
93	5C36	-	DA8	C20 H38 O9	CCCCCCCCO[....
94	5TJK	-	HSH A2G FUC	n/a	n/a
95	1ZJ2	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
96	1WT3	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
97	1R81	-	UD2	C17 H27 N3 O17 P2	CC(=O)N[C@....

50% Homology Family (119)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1 families.
1	2JCK	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
2	1GWV	Kd = 0.053 mM	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
3	1O7Q	Kd = 0.032 mM	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
4	2VS4	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
5	1GX4	Kd = 0.053 mM	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
6	5NRE	-	BGC GAL	n/a	n/a
7	5NRB	-	BGC GAL	n/a	n/a
8	2VFZ	Ki = 245 uM	UPF	C15 H23 F N2 O16 P2	C1=CN(C(=O....
9	1GX0	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
10	1O7O	Kd = 0.032 mM	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
11	5NRD	-	BGC GAL	n/a	n/a
12	1VZU	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
13	2VS5	-	GDU	C15 H24 N2 O17 P2	C1=CN(C(=O....
14	2WGZ	-	GAL NPO	n/a	n/a
15	2JCJ	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
16	1VZT	Kd ~ 0.032 mM	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
17	2VS3	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
18	1VZX	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
19	1G93	-	UPG	C15 H24 N2 O17 P2	C1=CN(C(=O....
20	1K4V	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
21	1G8O	-	U5P	C9 H13 N2 O9 P	C1=CN(C(=O....
22	1GWW	Kd = 0.258 mM	UDP GLC	n/a	n/a
23	1R7X	-	AIG FUC	n/a	n/a
24	1WT1	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
25	2RJ6	-	BHE	C20 H38 O10	CCCCCCCCO[....
26	1ZI4	-	NAG GAL FUC	n/a	n/a
27	1LZJ	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
28	3SX8	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
29	1R7Y	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
30	1R7T	-	DLG FUC	n/a	n/a
31	2RJ0	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
32	1ZI5	-	NAG GAL FUC	n/a	n/a
33	5C3D	-	URM	C16 H26 N2 O16 P2	C1=CN(C(=O....
34	3SX3	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
35	1R82	-	GDU	C15 H24 N2 O17 P2	C1=CN(C(=O....
36	4FRO	-	GAL	C6 H12 O6	C([C@@H]1[....
37	4FRM	-	GAL	C6 H12 O6	C([C@@H]1[....
38	5C4B	-	UPG	C15 H24 N2 O17 P2	C1=CN(C(=O....
39	1ZJ0	-	GLC GAL	n/a	n/a
40	5C38	-	URM	C16 H26 N2 O16 P2	C1=CN(C(=O....
41	5C47	-	DA8	C20 H38 O9	CCCCCCCCO[....
42	5C48	-	URM	C16 H26 N2 O16 P2	C1=CN(C(=O....
43	4FRL	-	GAL	C6 H12 O6	C([C@@H]1[....
44	3SXB	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
45	1ZJO	-	DR4	C16 H30 O8	COC(=O)CCC....
46	2RJ5	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
47	2O1H	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
48	1R7V	-	AIG FUC	n/a	n/a
49	5C1H	-	DA8	C20 H38 O9	CCCCCCCCO[....
50	4FQW	-	GAL	C6 H12 O6	C([C@@H]1[....
51	3IOJ	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
52	1ZJ1	-	NDG GAL	n/a	n/a
53	5C3B	-	URM	C16 H26 N2 O16 P2	C1=CN(C(=O....
54	3V0L	Ki = 3 uM	2GW	C21 H28 N2 O17 P2	c1ccc(cc1)....
55	2A8W	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
56	2RJ7	-	GDU	C15 H24 N2 O17 P2	C1=CN(C(=O....
57	3SXD	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
58	2A8U	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
59	5C4F	-	UPG	C15 H24 N2 O17 P2	C1=CN(C(=O....
60	4FRA	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
61	5C1G	-	GDU	C15 H24 N2 O17 P2	C1=CN(C(=O....
62	3V0P	-	BHE	C20 H38 O10	CCCCCCCCO[....
63	5C4C	-	DA8	C20 H38 O9	CCCCCCCCO[....
64	4FRD	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
65	1ZIZ	-	GAL	C6 H12 O6	C([C@@H]1[....
66	3I0F	-	U	C9 H13 N2 O9 P	C1=CN(C(=O....
67	4FRE	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
68	3SXA	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
69	1ZJP	-	DR4	C16 H30 O8	COC(=O)CCC....
70	5C49	-	4YA	C18 H34 O10	CCCCCCO[C@....
71	5C3A	-	URM	C16 H26 N2 O16 P2	C1=CN(C(=O....
72	5C4E	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
73	3ZGG	-	IUG	C22 H30 N3 O19 P2	c1ccc(c(c1....
74	3I0I	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
75	1WT2	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
76	4GBP	-	GAL	C6 H12 O6	C([C@@H]1[....
77	3V0Q	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
78	3I0G	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
79	1ZI3	-	NDG GAL	n/a	n/a
80	1ZHJ	-	GAL	C6 H12 O6	C([C@@H]1[....
81	4FRQ	-	GAL	C6 H12 O6	C([C@@H]1[....
82	3I0L	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
83	5C4D	-	UPG	C15 H24 N2 O17 P2	C1=CN(C(=O....
84	3ZGF	-	IUG	C22 H30 N3 O19 P2	c1ccc(c(c1....
85	5C8R	-	UPG	C15 H24 N2 O17 P2	C1=CN(C(=O....
86	3IOI	Ki = 0.53 uM	1GW	C20 H26 N2 O18 P2 S	c1cc(sc1C=....
87	3SXG	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
88	3I0J	-	BHG FUC	n/a	n/a
89	3SX5	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
90	3SXC	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
91	3V0M	-	5GW	C15 H18 N2 O12 P2	c1ccc(cc1)....
92	4FRP	-	GAL	C6 H12 O6	C([C@@H]1[....
93	4FRB	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
94	3I0D	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
95	5TJN	-	HSH GLA FUC	n/a	n/a
96	1R80	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
97	2RJ9	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
98	3I0K	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
99	2RJ1	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
100	4FRH	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
101	2RJ4	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
102	3I0E	-	BHG FUC	n/a	n/a
103	5C1L	-	GDU	C15 H24 N2 O17 P2	C1=CN(C(=O....
104	2RJ8	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
105	1R7U	-	DLG FUC	n/a	n/a
106	2RIX	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
107	5TJO	-	HSH GLA FUC	n/a	n/a
108	1ZJ3	-	NAG GAL FUC	n/a	n/a
109	5BXC	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
110	5TJL	-	HSH A2G FUC	n/a	n/a
111	1LZI	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
112	2RIY	-	BHE	C20 H38 O10	CCCCCCCCO[....
113	3SXE	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
114	3SX7	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
115	5C36	-	DA8	C20 H38 O9	CCCCCCCCO[....
116	5TJK	-	HSH A2G FUC	n/a	n/a
117	1ZJ2	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
118	1WT3	-	UDP	C9 H14 N2 O12 P2	C1=CN(C(=O....
119	1R81	-	UD2	C17 H27 N3 O17 P2	CC(=O)N[C@....

Polypharmacology

Similar Ligands (2D)

Ligand no: 1; Ligand: UDP; Similar ligands found: 123

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	UDP	1	1
2	UTP	0.892308	1
3	U5F	0.878788	1
4	UNP	0.8	0.970149
5	U5P	0.78125	0.984615
6	U	0.78125	0.984615
7	UPU	0.72973	0.940298
8	2KH	0.722222	0.970149
9	44P	0.720588	0.955882
10	UFM	0.717949	0.941176
11	URM	0.717949	0.927536
12	660	0.717949	0.927536
13	UPG	0.717949	0.941176
14	GDU	0.717949	0.941176
15	UDP UDP	0.714286	0.939394
16	UDH	0.705128	0.864865
17	UPP	0.705128	0.941176
18	UFG	0.691358	0.888889
19	U2F	0.691358	0.888889
20	UPF	0.691358	0.888889
21	AWU	0.6875	0.941176
22	UAD	0.670732	0.941176
23	UDX	0.670732	0.941176
24	3UC	0.658824	0.888889
25	UGA	0.654762	0.955224
26	UGB	0.654762	0.955224
27	USQ	0.654762	0.820513
28	G3N	0.647059	0.914286
29	UGF	0.647059	0.901408
30	UDM	0.636364	0.914286
31	URI	0.625	0.863636
32	UD1	0.622222	0.927536
33	UD2	0.622222	0.927536
34	UDP GAL	0.611765	0.913043
35	Y6W	0.607143	0.888889
36	CDP	0.605263	0.942029
37	HP7	0.591398	0.941176
38	UD7	0.591398	0.927536
39	MJZ	0.585106	0.914286
40	IUG	0.583333	0.810127
41	HWU	0.578947	0.901408
42	UD4	0.578947	0.914286
43	12V	0.578947	0.901408
44	F5G	0.578947	0.927536
45	F5P	0.578947	0.914286
46	CJB	0.573529	0.820895
47	UDZ	0.571429	0.853333
48	DUD	0.571429	0.913043
49	UP5	0.571429	0.853333
50	EPZ	0.56	0.914286
51	5GW	0.559524	0.942029
52	EEB	0.554455	0.901408
53	EPU	0.554455	0.901408
54	UA3	0.547945	0.939394
55	U3P	0.547945	0.939394
56	4TC	0.544554	0.831169
57	HF4	0.54321	0.942029
58	CTP	0.54321	0.942029
59	BUP	0.536585	0.928571
60	CSV	0.531915	0.851351
61	CSQ	0.531915	0.851351
62	DUT	0.52439	0.913043
63	4GW	0.516484	0.915493
64	UMA	0.513761	0.914286
65	U4S	0.513158	0.753425
66	U2P	0.506667	0.954545
67	U3S	0.5	0.753425
68	U2S	0.5	0.767123
69	FZK	0.494253	0.777778
70	PUP	0.48913	0.913043
71	U21	0.486957	0.810127
72	U20	0.486957	0.810127
73	U22	0.486957	0.790123
74	DKX	0.486486	0.746479
75	U1S	0.482759	0.75
76	0RC	0.482759	0.864865
77	2QR	0.478632	0.822785
78	5FU	0.474359	0.914286
79	LSU	0.472527	0.738095
80	8OD	0.47191	0.851351
81	C5G	0.468085	0.888889
82	7XL	0.465909	0.888889
83	UMF	0.461538	0.857143
84	G8D	0.460674	0.855263
85	2TM	0.45977	0.902778
86	UTP U U U	0.456522	0.895522
87	YSU	0.453608	0.746988
88	2TU	0.452055	0.774648
89	4RA	0.451613	0.855263
90	C2G	0.450549	0.901408
91	DU	0.45	0.898551
92	CAR	0.45	0.927536
93	UMP	0.45	0.898551
94	C5P	0.45	0.927536
95	C	0.45	0.927536
96	UAG	0.448	0.864865
97	CDC	0.446809	0.777778
98	5BU	0.444444	0.914286
99	UD0	0.444444	0.844156
100	N3E	0.440476	0.733333
101	UC5	0.440476	0.9
102	UUA	0.438356	0.772727
103	DUP	0.431818	0.887324
104	2GW	0.431373	0.901408
105	M7G	0.430108	0.780488
106	CNU	0.428571	0.927536
107	CDM	0.427083	0.842105
108	H6Y	0.425532	0.851351
109	16B	0.421687	0.888889
110	S5P	0.419753	0.915493
111	8GT	0.419355	0.855263
112	CDP MG	0.418605	0.885714
113	CXY	0.418367	0.888889
114	UPA	0.418182	0.842105
115	U2G	0.410714	0.822785
116	UML	0.408759	0.810127
117	UP6	0.407407	0.871429
118	M7M	0.40625	0.771084
119	1GW	0.40367	0.864865
120	BMP	0.402439	0.970149
121	APU	0.401786	0.828947
122	PMP UD1	0.401575	0.7875
123	DUT MG	0.4	0.857143

Ligand no: 2; Ligand: MGL GAL; Similar ligands found: 149

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	MGL GAL	1	1
2	BGC GLA GAL	0.723404	0.942857
3	MGL SGC BGC BGC	0.666667	0.921053
4	MGL SGC	0.660377	0.921053
5	BGC BGC BGC BGC BGC BGC BGC BGC BGC	0.653846	0.942857
6	GLC GLC GLC GLC BGC GLC GLC	0.653846	0.942857
7	MAN BMA BMA BMA BMA BMA BMA	0.653846	0.942857
8	MBG GLA	0.653061	1
9	GLC EDO GLC	0.62963	0.891892
10	MBG GAL	0.615385	1
11	BGC 5VQ GAL GLA	0.614035	0.894737
12	MBG	0.613636	0.914286
13	GYP	0.613636	0.914286
14	MMA	0.613636	0.914286
15	AMG	0.613636	0.914286
16	BGC XGP	0.607143	0.75
17	GTM BGC BGC	0.603175	0.921053
18	MBG A2G	0.6	0.744681
19	MAN BMA BMA	0.586207	0.891892
20	G2F SHG BGC BGC	0.586207	0.846154
21	GLC NBU GAL GLA	0.583333	0.85
22	BQZ	0.583333	0.857143
23	MGL SGC SGC GLC	0.567164	0.921053
24	LMU	0.564516	0.790698
25	LMT	0.564516	0.790698
26	UMQ	0.564516	0.790698
27	DMU	0.564516	0.790698
28	G2F BGC BGC BGC BGC BGC	0.557377	0.825
29	BGC BGC BGC BGC BGC BGC BGC BGC	0.557377	0.942857
30	FRU BGC BGC BGC	0.548387	0.825
31	GPM GLC	0.542373	0.733333
32	BGC GAL GLA	0.542373	0.942857
33	G3I	0.539683	0.733333
34	BGC OXZ BGC	0.539683	0.66
35	G2I	0.539683	0.733333
36	SOR GLC GLC	0.53125	0.916667
37	XYS GLC GLC	0.523077	0.916667
38	NPJ	0.522388	0.6
39	GAL GLA	0.518519	0.942857
40	6UZ	0.515152	0.804878
41	GLC BGC BGC	0.515152	0.891892
42	GLC GLC GLC GLC GLC GLC GLC GLC GLC	0.515152	0.942857
43	BMA BMA BMA BMA GLA	0.515152	0.942857
44	FUC GAL	0.508772	0.942857
45	MGC GAL	0.508197	0.744681
46	TVD GAL	0.508197	0.68
47	NAG GAL	0.508197	0.73913
48	MMA MAN MAN	0.507937	1
49	GLC GLC G6D ADH GLC GLC	0.507463	0.6875
50	RCB	0.507246	0.6
51	BGC GLC GLC GLC	0.5	0.942857
52	GLC GLC GLC GLC GLC	0.5	0.942857
53	BGC GAL NGA GAL	0.492958	0.73913
54	RR7 GLC	0.491228	0.891892
55	NAG GAL BGC GAL	0.486111	0.73913
56	GLO GLC GLC	0.485714	0.891892
57	10M	0.485294	0.73913
58	BGC GLC GLC	0.484375	0.942857
59	BGC 4MU BGC	0.48	0.772727
60	CM5	0.478873	0.846154
61	MAN IPD MAN	0.474576	0.75
62	5QP	0.474576	0.837838
63	BGC BGC BGC	0.474576	0.942857
64	BGC BGC BGC BGC BGC	0.474576	0.942857
65	BGC BGC BGC BGC BGC BGC BGC	0.474576	0.942857
66	BGC BGC BGC BGC BGC BGC	0.474576	0.942857
67	GLC BGC BGC BGC	0.474576	0.942857
68	MMA MAN	0.473684	1
69	RZM	0.473684	0.659574
70	BGC 4MU BGC BGC BGC	0.473684	0.772727
71	GLO GLC GLC GLC	0.472222	0.891892
72	MA4	0.472222	0.846154
73	MAN NAG GAL	0.471429	0.73913
74	LSE	0.470588	0.729167
75	AHR FUB	0.470588	0.810811
76	GLF B8D	0.466667	0.825
77	IFM BGC	0.466667	0.680851
78	IPD MAN	0.466667	0.704545
79	GAL NAG GAL	0.464789	0.73913
80	BGC FUC GAL	0.461538	0.971429
81	GLC BGC FUC GAL	0.461538	0.971429
82	NAG BMA	0.461538	0.66
83	NOY BGC	0.459016	0.673469
84	GLC DMJ	0.459016	0.666667
85	MAN MNM	0.459016	0.673469
86	BGC GAL NGA	0.457143	0.73913
87	MAN MAN	0.45614	0.888889
88	BGC GLC AGL GLC GLC GLC	0.454545	0.723404
89	BGC GAL GLA NGA GAL	0.454545	0.73913
90	ABL	0.451613	0.673469
91	FRU BMA	0.45	0.8
92	BGC BGC BGC BGC BGC XYS	0.447368	0.891892
93	BGC BGC BGC BGC XYS BGC XYS BGC BGC	0.447368	0.891892
94	BGC BGC BGC XYS BGC XYS BGC XYS BGC	0.447368	0.891892
95	NAG GAL GAL	0.442857	0.73913
96	H1M MAN MAN	0.442857	0.921053
97	MMA GLA ABE	0.442857	0.921053
98	ISX	0.442623	0.727273
99	9MR	0.442623	0.711111
100	BGC OXZ	0.442623	0.64
101	BMA BMA BMA BMA GLA BMA GLA	0.441558	0.868421
102	BGC BGC BGC XYS BGC XYS	0.44	0.891892
103	BGC GAL NAG GAL	0.44	0.73913
104	GTM BGC BGC GDA	0.44	0.744681
105	BMA BMA BMA BMA	0.439394	0.888889
106	BGC GAL FUC GLA	0.438356	0.971429
107	A2G GAL	0.4375	0.73913
108	NOJ GLC	0.435484	0.666667
109	GAL NAG GAL NAG GAL	0.434211	0.693878
110	GLC GLC AC1	0.430769	0.75
111	BMA MAN MAN	0.430769	0.942857
112	CJX	0.428571	0.6875
113	NAG BMA MAN MAN MAN MAN MAN	0.428571	0.921053
114	GCU BGC	0.428571	0.864865
115	NGT GAL	0.426471	0.666667
116	GLC GAL BGC FUC	0.426471	0.971429
117	BGC GAL FUC	0.426471	0.971429
118	DGO MAN	0.42623	0.864865
119	GLC U8V	0.42623	0.918919
120	BGC BGC XYS GAL	0.424658	0.891892
121	GAL FUC GAL	0.424242	0.971429
122	BGC GAL GLA NGA	0.423077	0.73913
123	MAN G63	0.421875	0.627451
124	GDQ GLC	0.421875	0.64
125	NAG NAG BMA	0.421053	0.641509
126	U1Y BGC	0.419355	0.921053
127	BMA MAN NAG	0.418919	0.73913
128	GAL SO4 GAL	0.41791	0.634615
129	MAN MAN BMA	0.41791	0.891892
130	7D1 MAN	0.416667	0.842105
131	GLC GLC GLC G6D ACI GLC GLC	0.416667	0.73913
132	QV4	0.416667	0.73913
133	GLC G6P	0.416667	0.75
134	NAG GAL NAG GAL	0.415584	0.693878
135	NAG GAL NAG GAL NAG GAL	0.415584	0.68
136	BGC BGC BGC XYS	0.413333	0.891892
137	MAN MAN MAN GLC	0.411765	0.942857
138	BMA MAN MAN MAN	0.410959	0.972222
139	BGC XZZ BGC	0.409639	0.673469
140	G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D	0.409091	0.916667
141	BGC SPH GAL OLA	0.406977	0.618182
142	BGC SPH GAL DAO	0.406977	0.618182
143	GLC 7LQ	0.40625	0.837838
144	FRU GLC	0.403226	0.8
145	BGC BGC BGC XYS XYS GAL GAL	0.402439	0.891892
146	GLC BGC G6D ACI	0.402439	0.73913
147	GLC GAL EMB GAL MEC	0.402299	0.62963
148	BGC GAL NAG NAG GAL GAL	0.402299	0.693878
149	GLC GLC GLC	0.4	0.891892

Similar Ligands (3D)

Ligand no: 1; Ligand: UDP; Similar ligands found: 55

No:	Ligand	Similarity coefficient
1	YYY	0.9739
2	TYD	0.9699
3	TBD	0.9623
4	GCQ	0.9509
5	ADP	0.9410
6	DUN	0.9317
7	D4D	0.9237
8	ADX	0.9224
9	AU1	0.9218
10	AP2	0.9215
11	SON	0.9211
12	GDP	0.9193
13	DAT	0.9189
14	IDP	0.9155
15	PRX	0.9148
16	ADP MG	0.9122
17	BEF ADP	0.9122
18	AN2	0.9115
19	A12	0.9102
20	M33	0.9098
21	CA0	0.9083
22	G5A	0.9077
23	CUU	0.9055
24	GAP	0.8984
25	DGI	0.8977
26	GNH	0.8961
27	FZQ	0.8919
28	7D3	0.8915
29	DAL AMP	0.8905
30	H2U	0.8888
31	CH	0.8874
32	AZD	0.8849
33	PSU	0.8815
34	CK7	0.8802
35	AMP	0.8793
36	FN5	0.8781
37	6AD	0.8757
38	A5A	0.8754
39	HQ5	0.8747
40	DCM	0.8724
41	8LH	0.8718
42	8GD	0.8708
43	ATY	0.8691
44	BMQ	0.8679
45	U6M	0.8672
46	NUP	0.8671
47	DC	0.8658
48	DCP	0.8657
49	TMP	0.8642
50	C8M	0.8633
51	TTP	0.8581
52	ATP	0.8570
53	DDN	0.8568
54	C2R	0.8549
55	D4T	0.8531

Ligand no: 2; Ligand: MGL GAL; Similar ligands found: 34

No:	Ligand	Similarity coefficient
1	BGC GAL	0.9786
2	GLC GAL	0.9644
3	BGC BGC	0.9541
4	SHG BGC	0.9494
5	GLC BGC	0.9356
6	BMA GAL	0.9354
7	BGC Z9D	0.9334
8	BMA BGC	0.9243
9	GCS GCS	0.9234
10	SGC BGC	0.9219
11	FRU GAL	0.9157
12	IDC	0.9155
13	BMA BMA	0.9065
14	GAL GC2	0.8997
15	PA1 GCS	0.8975
16	MVL BMA	0.8939
17	4WS GAL	0.8883
18	IFM BMA	0.8830
19	BMA MVL	0.8824
20	GAL NGT	0.8795
21	IXM	0.8764
22	GAL NOK	0.8716
23	GAL NPO	0.8715
24	BGC SGA	0.8696
25	BEM BEM	0.8690
26	5E2	0.8681
27	147	0.8680
28	MAN BMA	0.8644
29	GAL FUC	0.8641
30	BEM LGU	0.8631
31	18E	0.8630
32	NOK GAL	0.8627
33	JRO	0.8579
34	1TJ	0.8575

Similar Binding Sites (Proteins are less than 50% similar to leader)

Pocket No.: 1; Query (leader) PDB : 3IOI; Ligand: 1GW; 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: 3ioi.bio1) has 40 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 2; Query (leader) PDB : 3IOI; Ligand: 1GW; 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: 3ioi.bio1) has 40 residues
No:	Leader PDB	Ligand	Sequence Similarity

APoc FAQ