Receptor
PDB id Resolution Class Description Source Keywords
5JUV 2.27 Å EC: 3.2.1.23 STRUCTURE OF E298Q-BETA-GALACTOSIDASE FROM ASPERGILLUS NIGER COMPLEX WITH 6-B-GALACTOPYRANOSYL GALACTOSE ASPERGILLUS NIGER CBS 513.88 TIM BARREL GH35 GLYCOSIDE HYDROLASE KINETICS PROTEIN CONFORMATION CARBOHYDRATE METABOLISM B-GALACTOSIDASE ASPNIGER FUNGAL PROTEIN SUBSTRATE SPECIFICITY PREBIOTICS GALACTOOLIGOSACCHARIDES GOS RECOMBINANT 6-O-BETA-D- GALACTOPYRANOSYL-D-GALACTOSE 6-B-GALACTOPYRANOSYL GALACTOSGAL HYDROLASE
Ref.: STRUCTURAL FEATURES OF ASPERGILLUS NIGER BETA-GALAC DEFINE ITS ACTIVITY AGAINST GLYCOSIDE LINKAGES. FEBS J. V. 284 1815 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:1777;
A:1739;
A:1478;
A:1760;
A:1156;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
GAL GAL E:1;
 Valid;
 none;
 submit data
344.313 n/a OCC1C...
CL A:2001;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
NAG NAG BMA MAN MAN MAN MAN MAN B:1;
 Invalid;
 none;
 submit data
n/a n/a
1PE A:3001;
 Invalid;
 none;
 submit data
238.278 C10 H22 O6 C(COC...
NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN C:1;
 Invalid;
 none;
 submit data
1721.53 n/a O=C(N...
NAG NAG BMA MAN MAN MAN D:1;
 Invalid;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MGD 2.15 Å EC: 3.2.1.23 STRUCTURE OF E298Q-BETA-GALACTOSIDASE FROM ASPERGILLUS NIGER COMPLEX WITH 6-GALACTOSYL-LACTOSE ASPERGILLUS NIGER CBS 513.88 TIM BARREL GH35 GLYCOSIDE HYDROLASE KINETICS PROTEIN CONFORMATION CARBOHYDRATE METABOLISM B-GALACTOSIDASE ASPNIGER FUNGAL PROTEIN SUBSTRATE SPECIFICITY PREBIOTICS GALACTOOLIGOSACCHARIDES GOS RECOMBINANT 6-GAL-LAC 6- GALACTOSYLLACTOSE HYDROLASE
Ref.: STRUCTURAL FEATURES OF ASPERGILLUS NIGER BETA-GALAC DEFINE ITS ACTIVITY AGAINST GLYCOSIDE LINKAGES. FEBS J. V. 284 1815 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 5MGC - GLC GAL GAL n/a n/a
2 5MGD - GLC GAL GAL n/a n/a
3 5JUV - GAL GAL n/a n/a
4 5IHR - GLC GAL n/a n/a
5 5IFT - GLC GAL n/a n/a
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1XC6 - GAL C6 H12 O6 C([C@@H]1[....
2 3OGR - GAL C6 H12 O6 C([C@@H]1[....
3 3OGV - PTQ C14 H20 O5 S c1ccc(cc1)....
4 3OGS - IPT C9 H18 O5 S CC(C)S[C@H....
5 5MGC - GLC GAL GAL n/a n/a
6 5MGD - GLC GAL GAL n/a n/a
7 5JUV - GAL GAL n/a n/a
8 5IHR - GLC GAL n/a n/a
9 5IFT - GLC GAL n/a n/a
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1XC6 - GAL C6 H12 O6 C([C@@H]1[....
2 3OGR - GAL C6 H12 O6 C([C@@H]1[....
3 3OGV - PTQ C14 H20 O5 S c1ccc(cc1)....
4 3OGS - IPT C9 H18 O5 S CC(C)S[C@H....
5 5MGC - GLC GAL GAL n/a n/a
6 5MGD - GLC GAL GAL n/a n/a
7 5JUV - GAL GAL n/a n/a
8 5IHR - GLC GAL n/a n/a
9 5IFT - GLC GAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GAL GAL; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA 1 1
2 MAN 1 1
3 BGC GAL 1 1
4 WOO 1 1
5 GLC GLC 1 1
6 GXL 1 1
7 GLA 1 1
8 GAL GAL 1 1
9 ALL 1 1
10 GAL 1 1
11 BGC 1 1
12 GLC 1 1
13 GIV 1 1
14 FUB 0.653846 0.866667
15 BDR 0.653846 0.866667
16 32O 0.653846 0.866667
17 AHR 0.653846 0.866667
18 Z6J 0.653846 0.866667
19 RIB 0.653846 0.866667
20 BGC GLC GLC GLC GLC GLC 0.488889 0.848485
21 BGC GLC GLC GLC GLC 0.488889 0.848485
22 EMZ 0.472222 0.794118
23 M6P 0.461538 0.675
24 BGP 0.461538 0.675
25 BG6 0.461538 0.675
26 G6P 0.461538 0.675
27 M6D 0.461538 0.675
28 A6P 0.461538 0.675
29 2H5 0.457143 0.875
30 X6X 0.457143 0.777778
31 GCS 0.457143 0.777778
32 SHG 0.457143 0.875
33 1GN 0.457143 0.777778
34 95Z 0.457143 0.777778
35 G2F 0.457143 0.875
36 GAF 0.457143 0.875
37 G3F 0.457143 0.875
38 2FG 0.457143 0.875
39 PA1 0.457143 0.777778
40 GAL GLA 0.454545 0.848485
41 SGC BGC 0.444444 0.8
42 3MG 0.444444 0.875
43 ZB1 0.444444 0.875
44 YIO 0.441176 0.870968
45 2GS 0.432432 0.875
46 AHR AHR 0.428571 0.764706
47 GLF 0.428571 0.84375
48 FUC GAL 0.416667 0.848485
49 GLC GLC GLC GLC BGC GLC GLC 0.416667 0.848485
50 MAN BMA BMA BMA BMA BMA BMA 0.416667 0.848485
51 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
52 BGC BGC BGC 0.408163 0.848485
53 BGC BGC BGC BGC BGC 0.408163 0.848485
54 SGC SGC BGC 0.408163 0.8
55 GLC BGC BGC BGC 0.408163 0.848485
56 BGC BGC BGC BGC BGC BGC 0.408163 0.848485
57 BGC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
58 YIO GAL 0.405405 0.771429
59 NGA 0.404762 0.7
60 HSQ 0.404762 0.7
61 BM3 0.404762 0.7
62 NDG 0.404762 0.7
63 A2G 0.404762 0.7
64 NAG 0.404762 0.7
65 AHR AHR AHR AHR AHR 0.4 0.764706
66 AHR AHR AHR AHR 0.4 0.764706
67 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Similar Ligands (3D)
Ligand no: 1; Ligand: GAL GAL; Similar ligands found: 44
No: Ligand Similarity coefficient
1 MBG GAL 0.9401
2 MBG GLA 0.9392
3 GAA 0.9217
4 F9W 0.9134
5 GLC GAL 0.9109
6 BGC BGC 0.8983
7 FRU GAL 0.8948
8 GLA BEZ 0.8946
9 NDG GAL 0.8924
10 7D0 0.8920
11 A2G GAL 0.8913
12 RR7 GLC 0.8878
13 GDQ GLC 0.8867
14 GLA GLA 0.8856
15 NAG GAL 0.8852
16 NGA GAL 0.8844
17 BGC GLC 0.8832
18 MGC GAL 0.8824
19 GAL NGT 0.8821
20 GAL NGA 0.8811
21 145 0.8803
22 NGT GAL 0.8799
23 GLC IFM 0.8785
24 NOY BGC 0.8769
25 GLC 7LQ 0.8767
26 GLC BGC 0.8718
27 IFM BMA 0.8663
28 LAM 0.8663
29 SGC GLC 0.8659
30 ABL 0.8631
31 GMP 0.8615
32 PA1 GCS 0.8608
33 8P3 0.8608
34 MAN IFM 0.8602
35 IXM 0.8587
36 47N 0.8578
37 IFM BGC 0.8575
38 ZT2 0.8567
39 NOK GAL 0.8559
40 XYP GCU 0.8559
41 113 0.8558
42 GAT 0.8556
43 7D1 MAN 0.8541
44 TWJ SDY 0.8538
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5MGD; Ligand: GLC GAL GAL; 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: 5mgd.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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