Receptor
PDB id Resolution Class Description Source Keywords
1jz7 1.5 Å EC: 3.2.1.23 E. COLI (LACZ) BETA-GALACTOSIDASE IN COMPLEX WITH GALACTOSE ESCHERICHIA COLI TIM BARREL (ALPHA/BETA BARREL) JELLY-ROLL BARREL IMMUNOGLOBULIN BETA SUPERSANDWICH HYDROLASE
Ref.: A STRUCTURAL VIEW OF THE ACTION OF ESCHERICHIA COLI (LACZ) BETA-GALACTOSIDASE BIOCHEMISTRY V. 40 14781 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:8401;
A:8402;
A:8403;
A:8404;
A:8405;
A:8406;
A:8407;
A:8408;
A:8409;
A:8410;
A:8411;
A:8412;
A:8413;
A:8414;
A:8415;
A:8416;
A:8420;
A:8421;
A:8425;
A:8501;
A:8502;
A:8504;
A:8506;
B:8401;
B:8402;
B:8403;
B:8404;
B:8405;
B:8406;
B:8407;
B:8408;
B:8409;
B:8410;
B:8411;
B:8412;
B:8414;
B:8416;
B:8417;
B:8420;
B:8421;
B:8425;
B:8501;
B:8502;
B:8504;
B:8601;
C:8401;
C:8402;
C:8403;
C:8404;
C:8405;
C:8407;
C:8408;
C:8409;
C:8410;
C:8411;
C:8412;
C:8413;
C:8414;
C:8415;
C:8416;
C:8417;
C:8420;
C:8421;
C:8425;
C:8501;
C:8504;
C:8506;
C:8602;
D:8401;
D:8402;
D:8403;
D:8404;
D:8405;
D:8406;
D:8408;
D:8409;
D:8410;
D:8411;
D:8412;
D:8413;
D:8414;
D:8415;
D:8416;
D:8421;
D:8425;
D:8501;
D:8506;
D:8508;
D:8701;
D:8703;
D:8705;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
GAL A:2001;
A:2002;
B:2001;
B:2002;
C:2001;
C:2002;
D:2001;
D:2002;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
Ki ~ 400 mM
180.156 C6 H12 O6 C([C@...
MG A:3001;
A:3002;
A:3005;
A:3105;
B:3001;
B:3002;
B:3105;
C:3001;
C:3002;
C:3006;
C:3105;
D:3001;
D:3002;
D:3005;
D:3105;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
NA A:3101;
A:3102;
A:3103;
A:3104;
B:3101;
B:3102;
B:3103;
B:3104;
C:3101;
C:3102;
C:3103;
C:3104;
D:3101;
D:3102;
D:3103;
D:3104;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VDB 2.05 Å EC: 3.2.1.23 E. COLI (LACZ) BETA-GALACTOSIDASE (N460T) IN COMPLEX WITH GALACTONOLACTONE ESCHERICHIA COLI TRANSITION STATE STABILIZATION SUBSTRATE BINDING 2-STAGE BTIM BARREL (ALPHA/BETA BARREL) JELLY-ROLL BARREL IMMUNOGLBETA SUPERSANDWICH GLYCOSIDASE HYDROLASE
Ref.: SUBSTITUTION FOR ASN460 CRIPPLES {BETA}-GALACTOSIDA (ESCHERICHIA COLI) BY INCREASING SUBSTRATE AFFINITY DECREASING TRANSITION STATE STABILITY. ARCH.BIOCHEM.BIOPHYS. V. 521 51 2012
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3T08 Ki = 0.91 mM IPT C9 H18 O5 S CC(C)S[C@H....
2 1JZ8 - LAK C12 H22 O11 C([C@@H]1[....
3 3I3B Ki = 5.9 mM 149 C6 H10 O6 C([C@@H]1[....
4 1PX4 Ki = 0.59 mM IPT C9 H18 O5 S CC(C)S[C@H....
5 1JYW - 147 C12 H15 N O8 c1cc(ccc1[....
6 3VD9 Ki = 0.1 mM IPT C9 H18 O5 S CC(C)S[C@H....
7 4DUW - LAK C12 H22 O11 C([C@@H]1[....
8 3T0B Ki = 0.05 mM IPT C9 H18 O5 S CC(C)S[C@H....
9 1JZ5 - 149 C6 H10 O6 C([C@@H]1[....
10 1JYV - 145 C12 H15 N O8 c1ccc(c(c1....
11 1JYX - IPT C9 H18 O5 S CC(C)S[C@H....
12 3T09 Ki = 0.16 mM 149 C6 H10 O6 C([C@@H]1[....
13 3T2Q Ki = 0.22 mM 149 C6 H10 O6 C([C@@H]1[....
14 1JZ6 - GTZ C6 H10 N4 O4 C([C@@H]1[....
15 3VD4 Ki = 0.015 mM IPT C9 H18 O5 S CC(C)S[C@H....
16 1JYN - LAT C12 H22 O11 C([C@@H]1[....
17 4DUX - 0MK C5 H10 O5 C1[C@@H]([....
18 1JZ7 Ki ~ 400 mM GAL C6 H12 O6 C([C@@H]1[....
19 3I3D Ki = 10.3 mM IPT C9 H18 O5 S CC(C)S[C@H....
20 3CZJ - 149 C6 H10 O6 C([C@@H]1[....
21 3VDB Ki = 0.012 mM 149 C6 H10 O6 C([C@@H]1[....
22 3T0D Ki = 4.3 mM 149 C6 H10 O6 C([C@@H]1[....
23 3DYO Ki = 5 mM IPT C9 H18 O5 S CC(C)S[C@H....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3T08 Ki = 0.91 mM IPT C9 H18 O5 S CC(C)S[C@H....
2 1JZ8 - LAK C12 H22 O11 C([C@@H]1[....
3 3I3B Ki = 5.9 mM 149 C6 H10 O6 C([C@@H]1[....
4 1PX4 Ki = 0.59 mM IPT C9 H18 O5 S CC(C)S[C@H....
5 1JYW - 147 C12 H15 N O8 c1cc(ccc1[....
6 3VD9 Ki = 0.1 mM IPT C9 H18 O5 S CC(C)S[C@H....
7 4DUW - LAK C12 H22 O11 C([C@@H]1[....
8 3T0B Ki = 0.05 mM IPT C9 H18 O5 S CC(C)S[C@H....
9 1JZ5 - 149 C6 H10 O6 C([C@@H]1[....
10 1JYV - 145 C12 H15 N O8 c1ccc(c(c1....
11 1JYX - IPT C9 H18 O5 S CC(C)S[C@H....
12 3T09 Ki = 0.16 mM 149 C6 H10 O6 C([C@@H]1[....
13 3T2Q Ki = 0.22 mM 149 C6 H10 O6 C([C@@H]1[....
14 1JZ6 - GTZ C6 H10 N4 O4 C([C@@H]1[....
15 3VD4 Ki = 0.015 mM IPT C9 H18 O5 S CC(C)S[C@H....
16 1JYN - LAT C12 H22 O11 C([C@@H]1[....
17 4DUX - 0MK C5 H10 O5 C1[C@@H]([....
18 1JZ7 Ki ~ 400 mM GAL C6 H12 O6 C([C@@H]1[....
19 3I3D Ki = 10.3 mM IPT C9 H18 O5 S CC(C)S[C@H....
20 3CZJ - 149 C6 H10 O6 C([C@@H]1[....
21 3VDB Ki = 0.012 mM 149 C6 H10 O6 C([C@@H]1[....
22 3T0D Ki = 4.3 mM 149 C6 H10 O6 C([C@@H]1[....
23 3DYO Ki = 5 mM IPT C9 H18 O5 S CC(C)S[C@H....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3T08 Ki = 0.91 mM IPT C9 H18 O5 S CC(C)S[C@H....
2 1JZ8 - LAK C12 H22 O11 C([C@@H]1[....
3 3I3B Ki = 5.9 mM 149 C6 H10 O6 C([C@@H]1[....
4 1PX4 Ki = 0.59 mM IPT C9 H18 O5 S CC(C)S[C@H....
5 1JYW - 147 C12 H15 N O8 c1cc(ccc1[....
6 3VD9 Ki = 0.1 mM IPT C9 H18 O5 S CC(C)S[C@H....
7 4DUW - LAK C12 H22 O11 C([C@@H]1[....
8 3T0B Ki = 0.05 mM IPT C9 H18 O5 S CC(C)S[C@H....
9 1JZ5 - 149 C6 H10 O6 C([C@@H]1[....
10 1JYV - 145 C12 H15 N O8 c1ccc(c(c1....
11 1JYX - IPT C9 H18 O5 S CC(C)S[C@H....
12 3T09 Ki = 0.16 mM 149 C6 H10 O6 C([C@@H]1[....
13 3T2Q Ki = 0.22 mM 149 C6 H10 O6 C([C@@H]1[....
14 1JZ6 - GTZ C6 H10 N4 O4 C([C@@H]1[....
15 3VD4 Ki = 0.015 mM IPT C9 H18 O5 S CC(C)S[C@H....
16 1JYN - LAT C12 H22 O11 C([C@@H]1[....
17 4DUX - 0MK C5 H10 O5 C1[C@@H]([....
18 1JZ7 Ki ~ 400 mM GAL C6 H12 O6 C([C@@H]1[....
19 3I3D Ki = 10.3 mM IPT C9 H18 O5 S CC(C)S[C@H....
20 3CZJ - 149 C6 H10 O6 C([C@@H]1[....
21 3VDB Ki = 0.012 mM 149 C6 H10 O6 C([C@@H]1[....
22 3T0D Ki = 4.3 mM 149 C6 H10 O6 C([C@@H]1[....
23 3DYO Ki = 5 mM IPT C9 H18 O5 S CC(C)S[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC 1 1
2 BMA 1 1
3 GXL 1 1
4 GLC 1 1
5 GAL 1 1
6 GLA 1 1
7 ALL 1 1
8 MAN 1 1
9 FUB 0.653846 0.866667
10 Z6J 0.653846 0.866667
11 32O 0.653846 0.866667
12 AHR 0.653846 0.866667
13 RIB 0.653846 0.866667
14 BGC GLA 0.511628 0.848485
15 GLA GLC 0.511628 0.848485
16 GLA BGC 0.511628 0.848485
17 MLB 0.511628 0.848485
18 BMA GLA 0.511628 0.848485
19 LAK 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 YDR 0.5 0.8
22 BG6 0.461538 0.675
23 G6P 0.461538 0.675
24 BGP 0.461538 0.675
25 A6P 0.461538 0.675
26 M6P 0.461538 0.675
27 M6D 0.461538 0.675
28 G2F 0.457143 0.875
29 GAF 0.457143 0.875
30 2FG 0.457143 0.875
31 2H5 0.457143 0.875
32 SHG 0.457143 0.875
33 GCS 0.457143 0.777778
34 G3F 0.457143 0.875
35 1GN 0.457143 0.777778
36 GLC GAL 0.454545 0.848485
37 N9S 0.454545 0.848485
38 BMA GAL 0.454545 0.848485
39 MAN BMA 0.454545 0.848485
40 MAL MAL 0.454545 0.823529
41 M3M 0.454545 0.848485
42 CBK 0.454545 0.848485
43 MAB 0.454545 0.848485
44 GLA GAL 0.454545 0.848485
45 BGC BMA 0.454545 0.848485
46 BGC GAL 0.454545 0.848485
47 MAL 0.454545 0.848485
48 BGC GLC 0.454545 0.848485
49 LBT 0.454545 0.848485
50 B2G 0.454545 0.848485
51 GAL GLC 0.454545 0.848485
52 GAL GAL 0.454545 0.848485
53 GLC GLC 0.454545 0.848485
54 GLC BGC 0.454545 0.848485
55 LAT 0.454545 0.848485
56 LB2 0.454545 0.848485
57 GAL BGC 0.454545 0.848485
58 CBI 0.454545 0.848485
59 GLC SGC 0.444444 0.8
60 TCB 0.444444 0.8
61 3MG 0.444444 0.875
62 YIO 0.441176 0.870968
63 2GS 0.432432 0.875
64 2M4 0.431818 0.848485
65 MAN MAN 0.431818 0.848485
66 FUB AHR 0.428571 0.764706
67 AHR AHR 0.428571 0.764706
68 GLF 0.428571 0.84375
69 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
70 CE6 0.416667 0.848485
71 GLC BGC BGC BGC BGC 0.416667 0.848485
72 B4G 0.416667 0.848485
73 GLC GLC BGC GLC GLC GLC GLC 0.416667 0.848485
74 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
75 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
76 CEX 0.416667 0.848485
77 CEY 0.416667 0.848485
78 MT7 0.416667 0.848485
79 CE8 0.416667 0.848485
80 BGC BGC BGC GLC 0.416667 0.848485
81 GLA GAL GLC 0.416667 0.848485
82 GAL GAL GAL 0.416667 0.848485
83 DXI 0.416667 0.848485
84 MAN BMA BMA BMA BMA 0.416667 0.848485
85 CT3 0.416667 0.848485
86 GLC GLC GLC GLC GLC 0.416667 0.848485
87 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
88 BMA BMA BMA BMA BMA 0.416667 0.848485
89 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
90 BGC BGC BGC 0.416667 0.848485
91 MTT 0.416667 0.848485
92 CE5 0.416667 0.848485
93 CTT 0.416667 0.848485
94 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
95 GLC GLC GLC 0.416667 0.848485
96 MLR 0.416667 0.848485
97 GLC GLC GLC GLC GLC GLC 0.416667 0.848485
98 GLC GLC GLC GLC 0.416667 0.848485
99 GLC BGC BGC 0.416667 0.848485
100 BGC GLC GLC GLC 0.416667 0.848485
101 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
102 BGC GLC GLC GLC GLC 0.416667 0.848485
103 GAL FUC 0.416667 0.848485
104 BGC BGC BGC BGC 0.416667 0.848485
105 BGC BGC BGC BGC BGC 0.416667 0.848485
106 GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
107 MAN BMA BMA 0.416667 0.848485
108 GLC GLC GLC GLC BGC 0.416667 0.848485
109 GLC GLC GLC BGC 0.416667 0.848485
110 CTR 0.416667 0.848485
111 BGC GLC GLC 0.416667 0.848485
112 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
113 GLC BGC BGC BGC 0.408163 0.848485
114 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
115 BGC BGC BGC ASO BGC BGC ASO 0.408163 0.848485
116 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
117 1LL 0.405405 0.771429
118 TDG 0.405405 0.771429
119 TRE 0.405405 0.848485
120 A2G 0.404762 0.7
121 NGA 0.404762 0.7
122 HSQ 0.404762 0.7
123 NAG 0.404762 0.7
124 BM3 0.404762 0.7
125 NDG 0.404762 0.7
126 FUB AHR AHR 0.4 0.764706
127 GLC GLC BGC 0.4 0.848485
128 AHR AHR AHR 0.4 0.764706
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 3VDB; Ligand: 149; Similar sites found: 8
This union binding pocket (no: 1) in the query (biounit: 3vdb.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3VDB 149 8.333e-23 1
2 4CU7 GIF 0.01705 0.29239
3 3FHQ BMA 0.03991 0.2832
4 2Q09 DI6 0.01932 0.26521
5 2G30 ALA 0.0001602 0.26401
6 2VJ0 PHE 0.01499 0.26141
7 2WHX ADP 0.04115 0.25721
8 3CBC DBS 0.01922 0.25308
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