Receptor
PDB id Resolution Class Description Source Keywords
4PBG 2.5 Å EC: 3.2.1.85 6-PHOSPHO-BETA-GALACTOSIDASE FORM-CST LACTOCOCCUS LACTIS HYDROLASE GLYCOSYL HYDROLASE
Ref.: CRYSTAL STRUCTURES AND MECHANISM OF 6-PHOSPHO-BETA-GALACTOSIDASE FROM LACTOCOCCUS LACTIS. J.MOL.BIOL. V. 269 851 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGP A:469;
B:469;
Valid;
Valid;
none;
none;
submit data
260.136 C6 H13 O9 P C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PBG 2.5 Å EC: 3.2.1.85 6-PHOSPHO-BETA-GALACTOSIDASE FORM-CST LACTOCOCCUS LACTIS HYDROLASE GLYCOSYL HYDROLASE
Ref.: CRYSTAL STRUCTURES AND MECHANISM OF 6-PHOSPHO-BETA-GALACTOSIDASE FROM LACTOCOCCUS LACTIS. J.MOL.BIOL. V. 269 851 1997
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4PBG - BGP C6 H13 O9 P C([C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4PBG - BGP C6 H13 O9 P C([C@@H]1[....
50% Homology Family (84)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1W9D ic50 = 0.58 mM SEH C10 H13 N O4 S2 CCS/C(=NOS....
2 1W9B ic50 = 0.99 mM CGT C15 H21 N O8 S2 c1ccc(cc1)....
3 1E6Q Ki = 0.7 mM NTZ C6 H10 N4 O4 C([C@@H]1[....
4 1E70 - G2F C6 H11 F O5 C([C@@H]1[....
5 1E71 - ASC C6 H8 O6 C([C@@H]([....
6 2WXD ic50 = 3.3 uM E18 C12 H18 N2 O4 S2 CN(C)CCS/C....
7 1E72 Ki = 0.6 mM GOX C6 H12 N2 O5 C([C@@H]1[....
8 1E6X - LGC C6 H10 O6 C([C@@H]1[....
9 1E73 - ASC C6 H8 O6 C([C@@H]([....
10 1E6S Ki = 0.6 mM GOX C6 H12 N2 O5 C([C@@H]1[....
11 1BGG - GCO C6 H12 O7 C([C@H]([C....
12 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
13 4EK7 - BGC C6 H12 O6 C([C@@H]1[....
14 3U57 - DH8 C27 H34 N2 O8 C/C=C/1[C@....
15 3U5Y - SCG C17 H24 O10 COC(=O)C1=....
16 5OKK - BGP C6 H13 O9 P C([C@@H]1[....
17 5OKE - BG6 C6 H13 O9 P C([C@@H]1[....
18 5OKR - BG6 C6 H13 O9 P C([C@@H]1[....
19 5OKG - BG6 C6 H13 O9 P C([C@@H]1[....
20 5OKQ - BGP C6 H13 O9 P C([C@@H]1[....
21 5OKS - BG6 C6 H13 O9 P C([C@@H]1[....
22 2ZOX - OLA C18 H34 O2 CCCCCCCCC=....
23 2E9M - OLA C18 H34 O2 CCCCCCCCC=....
24 2E9L - OLA C18 H34 O2 CCCCCCCCC=....
25 3AI0 - PNW C12 H15 N O8 c1cc(ccc1[....
26 4IPN - 1FT C12 H23 O13 P S C([C@@H]1[....
27 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
28 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
29 2J7H Ki = 53 nM AZF C5 H12 N2 O3 C1[C@H]([C....
30 2J7D Ki = 160 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
31 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
32 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
33 2J79 Ki = 640 nM GTL C6 H12 N2 O5 C([C@@H]1[....
34 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
35 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
36 2VRJ Ki = 0.28 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
37 2J7F Ki = 361 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
38 2J77 Ki = 4 uM NOJ C6 H13 N O4 C1[C@@H]([....
39 5OSS Ki = 58 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
40 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
41 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
42 2J7G Ki = 136 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
43 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
44 2WC4 Ki = 9.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
45 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
46 1OIF Kd = 0.019 uM IFM C6 H13 N O3 C1[C@@H]([....
47 2CES Ki = 138 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
48 2J7E Ki = 114 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
49 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
50 1OIM Kd = 4.762 uM NOJ C6 H13 N O4 C1[C@@H]([....
51 2CET Ki = 7.5 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
52 2J7B Ki = 174 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
53 4JIE - BMA C6 H12 O6 C([C@@H]1[....
54 3AIV - HBO C9 H9 N O5 COc1ccc2c(....
55 3AIQ - HBO C9 H9 N O5 COc1ccc2c(....
56 3AIR - DNF C6 H4 N2 O5 c1cc(c(cc1....
57 3AIS - HBK BGC n/a n/a
58 3AIW - DNF C6 H4 N2 O5 c1cc(c(cc1....
59 4PTX - BGC C6 H12 O6 C([C@@H]1[....
60 4PTV - TCB C12 H22 O10 S C([C@@H]1[....
61 3GNP - SOG C14 H28 O5 S CCCCCCCCS[....
62 5AYI - BGC C6 H12 O6 C([C@@H]1[....
63 1E56 - GLC HBO n/a n/a
64 1E55 Ki = 76 uM DHR C8 H7 N O2 c1cc(ccc1[....
65 1V08 Ki ~ 1 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
66 1E4N - HBO C9 H9 N O5 COc1ccc2c(....
67 1H49 - HBO BGC n/a n/a
68 5GNX - BGC C6 H12 O6 C([C@@H]1[....
69 5GNY - BGC C6 H12 O6 C([C@@H]1[....
70 5GNZ - BGC C6 H12 O6 C([C@@H]1[....
71 2E40 - LGC C6 H10 O6 C([C@@H]1[....
72 3F5K Ki = 0.024 mM CE5 C30 H52 O26 C([C@@H]1[....
73 4QLL Ka = 2400 M^-1 CTT C24 H42 O21 C([C@@H]1[....
74 4QLJ - CTT C24 H42 O21 C([C@@H]1[....
75 3F5J Ki = 0.052 mM CTT C24 H42 O21 C([C@@H]1[....
76 4QLK Ka = 1800 M^-1 CTT C24 H42 O21 C([C@@H]1[....
77 3F5L Ki = 0.191 mM LB2 C12 H22 O11 C([C@@H]1[....
78 3PTQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
79 4PBG - BGP C6 H13 O9 P C([C@@H]1[....
80 3CMJ - SRT C4 H6 O6 [C@H]([C@H....
81 5YIF - 8VR C9 H14 O8 C[C@]1(OC[....
82 1V03 - BGC CCN IPH n/a n/a
83 2O9T - BGC C6 H12 O6 C([C@@H]1[....
84 2O9R Ki = 21 mM TCB C12 H22 O10 S C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGP; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 M6D 1 1
2 BG6 1 1
3 G6P 1 1
4 A6P 1 1
5 BGP 1 1
6 M6P 1 1
7 RP5 0.8 0.902439
8 ABF 0.8 0.902439
9 HSX 0.8 0.902439
10 AHG 0.621622 0.795455
11 GLP 0.590909 0.829787
12 4R1 0.590909 0.829787
13 50A 0.571429 0.8
14 RF5 0.571429 0.8
15 16G 0.55102 0.75
16 4QY 0.55102 0.75
17 BMX 0.55102 0.75
18 EMZ 0.55 0.636364
19 GRF 0.547619 0.692308
20 NNG 0.530612 0.75
21 XYT 0.527273 0.906977
22 1FT 0.517857 0.847826
23 FDQ 0.511111 0.777778
24 G16 0.5 0.951219
25 PRP 0.5 0.880952
26 RI2 0.5 0.857143
27 T6P 0.470588 0.906977
28 D6G 0.468085 0.951219
29 P3M 0.466667 0.906977
30 GIV 0.461538 0.675
31 GLC 0.461538 0.675
32 ALL 0.461538 0.675
33 GXL 0.461538 0.675
34 GAL 0.461538 0.675
35 BMA 0.461538 0.675
36 BGC 0.461538 0.675
37 WOO 0.461538 0.675
38 GLA 0.461538 0.675
39 MAN 0.461538 0.675
40 LAK 0.45098 0.674419
41 GLA BGC 0.45098 0.674419
42 MAN MAN 0.45098 0.674419
43 GLC GLC 0.45098 0.674419
44 BGC GLC 0.45098 0.674419
45 MAN BMA 0.45098 0.674419
46 GAL GLC 0.45098 0.674419
47 BMA MAN 0.45098 0.674419
48 BMA GLA 0.45098 0.674419
49 GLA GLC 0.45098 0.674419
50 GLC BGC 0.45098 0.674419
51 GLA BMA 0.45098 0.674419
52 MLB 0.45098 0.674419
53 BGC GLA 0.45098 0.674419
54 GAL GAL 0.45098 0.674419
55 N 0.444444 0.777778
56 PPC 0.442308 0.822222
57 GLC GLC GLC GLC GLC BGC 0.433962 0.674419
58 GLC GLC GLC 0.433962 0.674419
59 MAN MAN MAN 0.433962 0.674419
60 BMA MAN MAN 0.433962 0.674419
61 GLC GLC GLC GLC BGC 0.433962 0.674419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PBG; Ligand: BGP; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4pbg.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2CER PGI 47.6496
Pocket No.: 2; Query (leader) PDB : 4PBG; Ligand: BGP; 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: 4pbg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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