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 1 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 1 families.
1 4PBG - BGP C6 H13 O9 P C([C@@H]1[....
50% Homology Family (77)
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 1UYQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
12 1BGG - GCO C6 H12 O7 C([C@H]([C....
13 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
14 4EK7 - BGC C6 H12 O6 C([C@@H]1[....
15 3U57 - DH8 C27 H34 N2 O8 C/C=C/1[C@....
16 3U5Y - SCG C17 H24 O10 COC(=O)C1=....
17 2ZOX - OLA C18 H34 O2 CCCCCCCCC=....
18 2E9M - OLA C18 H34 O2 CCCCCCCCC=....
19 2E9L - OLA C18 H34 O2 CCCCCCCCC=....
20 3AI0 - PNW C12 H15 N O8 c1cc(ccc1[....
21 4IPN - 1FT C12 H23 O13 P S C([C@@H]1[....
22 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
23 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
24 2J7H Ki = 53 nM AZF C5 H12 N2 O3 C1[C@H]([C....
25 2J7D Ki = 160 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
26 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
27 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
28 2J79 Ki = 640 nM GTL C6 H12 N2 O5 C([C@@H]1[....
29 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
30 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
31 2VRJ Ki = 0.28 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
32 2J7F Ki = 361 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
33 2J77 Ki = 4 uM NOJ C6 H13 N O4 C1[C@@H]([....
34 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
35 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
36 2J7G Ki = 136 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
37 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
38 2WC4 Ki = 9.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
39 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
40 1OIF Kd = 0.019 uM IFM C6 H13 N O3 C1[C@@H]([....
41 2CES Ki = 138 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
42 2J7E Ki = 114 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
43 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
44 1OIM Kd = 4.762 uM NOJ C6 H13 N O4 C1[C@@H]([....
45 2CET Ki = 7.5 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
46 2J7B Ki = 174 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
47 4JIE - BMA C6 H12 O6 C([C@@H]1[....
48 3AIV - HBO C9 H9 N O5 COc1ccc2c(....
49 3AIQ - HBO C9 H9 N O5 COc1ccc2c(....
50 3AIR - DNF C6 H4 N2 O5 c1cc(c(cc1....
51 3AIS - HBK BGC n/a n/a
52 3AIW - DNF C6 H4 N2 O5 c1cc(c(cc1....
53 4PTX - BGC C6 H12 O6 C([C@@H]1[....
54 4PTV - TCB C12 H22 O10 S C([C@@H]1[....
55 3GNP - SOG C14 H28 O5 S CCCCCCCCS[....
56 5AYI - BGC C6 H12 O6 C([C@@H]1[....
57 1E56 - GLC HBO n/a n/a
58 1E55 Ki = 76 uM DHR C8 H7 N O2 c1cc(ccc1[....
59 1V08 Ki ~ 1 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
60 1E4N - HBO C9 H9 N O5 COc1ccc2c(....
61 1H49 - HBO BGC n/a n/a
62 5GNX - BGC C6 H12 O6 C([C@@H]1[....
63 5GNY - BGC C6 H12 O6 C([C@@H]1[....
64 5GNZ - BGC C6 H12 O6 C([C@@H]1[....
65 2E40 - LGC C6 H10 O6 C([C@@H]1[....
66 3F5K Ki = 0.024 mM CE5 C30 H52 O26 C([C@@H]1[....
67 4QLL Ka = 2400 M^-1 CTT C24 H42 O21 C([C@@H]1[....
68 4QLJ - CTT C24 H42 O21 C([C@@H]1[....
69 3F5J Ki = 0.052 mM CTT C24 H42 O21 C([C@@H]1[....
70 4QLK Ka = 1800 M^-1 CTT C24 H42 O21 C([C@@H]1[....
71 3F5L Ki = 0.191 mM LB2 C12 H22 O11 C([C@@H]1[....
72 3PTQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
73 4PBG - BGP C6 H13 O9 P C([C@@H]1[....
74 3CMJ - SRT C4 H6 O6 [C@H]([C@H....
75 1V03 - BGC CCN IPH n/a n/a
76 2O9T - BGC C6 H12 O6 C([C@@H]1[....
77 2O9R Ki = 21 mM TCB C12 H22 O10 S C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGP; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 M6P 1 1
2 BG6 1 1
3 G6P 1 1
4 M6D 1 1
5 BGP 1 1
6 A6P 1 1
7 RP5 0.8 0.902439
8 HSX 0.8 0.902439
9 ABF 0.8 0.902439
10 AHG 0.621622 0.795455
11 GLP 0.590909 0.829787
12 4R1 0.590909 0.829787
13 RF5 0.571429 0.8
14 50A 0.571429 0.8
15 4QY 0.55102 0.75
16 BMX 0.55102 0.75
17 16G 0.55102 0.75
18 GRF 0.547619 0.692308
19 NNG 0.530612 0.75
20 1FT 0.517857 0.847826
21 FDQ 0.511111 0.777778
22 G16 0.5 0.951219
23 PRP 0.5 0.880952
24 T6P 0.470588 0.906977
25 D6G 0.468085 0.951219
26 P3M 0.466667 0.906977
27 GLA 0.461538 0.675
28 GIV 0.461538 0.675
29 WOO 0.461538 0.675
30 GLC 0.461538 0.675
31 ALL 0.461538 0.675
32 BGC 0.461538 0.675
33 GXL 0.461538 0.675
34 GAL 0.461538 0.675
35 BMA 0.461538 0.675
36 MAN 0.461538 0.675
37 GLA BGC 0.45098 0.674419
38 BGC GLA 0.45098 0.674419
39 GLA BMA 0.45098 0.674419
40 LAK 0.45098 0.674419
41 GAL GAL 0.45098 0.674419
42 BMA GLA 0.45098 0.674419
43 MAN BMA 0.45098 0.674419
44 GLA GLC 0.45098 0.674419
45 MLB 0.45098 0.674419
46 N 0.444444 0.777778
47 PPC 0.442308 0.822222
48 GLC GLC GLC 0.433962 0.674419
49 MAN MAN MAN 0.433962 0.674419
50 GLC GLC GLC GLC BGC 0.433962 0.674419
51 GLC GLC GLC GLC GLC BGC 0.433962 0.674419
52 GLC GLC 0.423077 0.707317
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PBG; Ligand: BGP; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 4pbg.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YZT BGC BGC BGC BGC 0.00007801 0.49085 1.49573
2 2NSX IFM 0.00447 0.42487 1.7094
3 2OBF F83 0.04368 0.40964 1.7301
4 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 0.0003141 0.44534 2.07254
5 1PX8 XYP 0.0001762 0.46567 2.13675
6 2VOT NHV 0.000397 0.44106 2.13675
7 4CD5 BMA MVL 0.01332 0.41355 2.14797
8 4UFH GIF 0.004968 0.42017 2.77778
9 4EN4 ATP 0.03694 0.40919 2.88462
10 4EN4 GT0 0.03694 0.40919 2.88462
11 4EN4 GT1 0.03694 0.40919 2.88462
12 2Y24 XYP XYP GCV XYP 0.004376 0.41361 3.13316
13 3ZMR GLO BGC BGC XYS BGC XYS XYS 0.0002149 0.46188 3.20513
14 4U5I BXP 0.00006015 0.52607 3.22581
15 1UZ4 IFL 0.0008845 0.45737 3.40909
16 5NGL NOJ BGC 0.001879 0.43761 3.4413
17 4Q0L V14 0.03088 0.40094 3.80228
18 4CU7 GIF 0.001013 0.45325 4.05983
19 2E0P CTT 0.00371 0.42878 4.05983
20 4CD6 IFM BMA 0.006183 0.41795 4.0625
21 2OAZ I96 0.007905 0.42492 4.33604
22 4J7U YTZ 0.04963 0.4066 4.51389
23 4J7U NAP 0.04963 0.4066 4.51389
24 1XC6 GAL 0.007236 0.40413 4.91453
25 3IS2 FAD 0.02814 0.40564 5.19481
26 2VRQ XYP XYP AHR 0.004859 0.42768 5.34188
27 3QWI CUE 0.02063 0.42649 5.55556
28 3AYS CT3 0.00002937 0.52339 5.85106
29 5I79 CTT 0.001114 0.41344 5.92105
30 3OJI PYV 0.01964 0.40338 6.87831
31 2JEQ GAL BGC BGC BGC XYS BGC XYS 0.00004485 0.46538 7.08861
32 2QO4 CHD 0.02537 0.40923 7.14286
33 3II1 BGC 0.00001036 0.58438 7.47664
34 5H4R CTT 0.00002765 0.51214 7.57576
35 1CEN BGC BGC 0.00007179 0.48308 7.58017
36 4NG2 OHN 0.02621 0.40029 8.84956
37 4M82 NGB 0.0002513 0.49766 9.52381
38 1KWK GAL 0.006717 0.41618 10.4701
39 5K2M ADP 0.02709 0.40105 11.3208
40 4YHG CT3 0.00009511 0.46859 14.3959
41 4D1J DGJ 0.00106 0.42164 14.9573
42 3RJY GLC 0.0000002369 0.49655 16.25
43 2CER PGI 0.00000000554 0.47888 47.6496
Pocket No.: 2; Query (leader) PDB : 4PBG; Ligand: BGP; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 4pbg.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WYA HMG 0.04148 0.40035 2.6087
2 4FHD 0TT 0.04145 0.40037 3.26087
3 4FHD EEM 0.04145 0.40037 3.26087
4 2Q0D ATP 0.03673 0.40201 3.39943
5 1QM5 GLC GLC GLC PO4 SGC GLC 0.0455 0.40037 3.63248
6 3EPO MP5 0.0202 0.40103 7.26496
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