Receptor
PDB id Resolution Class Description Source Keywords
5WZN 2.1 Å EC: 3.2.1.49 ALPHA-N-ACETYLGALACTOSAMINIDASE NAGBB FROM BIFIDOBACTERIUM B GALNAC COMPLEX BIFIDOBACTERIUM BIFIDUM GLYCOSIDE HYDROLASE HYDROLASE
Ref.: THE FIRST CRYSTAL STRUCTURE OF A FAMILY 129 GLYCOSI HYDROLASE FROM A PROBIOTIC BACTERIUM REVEALS CRITIC RESIDUES AND METAL COFACTORS J. BIOL. CHEM. V. 292 12126 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A2G B:702;
A:702;
Valid;
Valid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
CA B:703;
A:703;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
ZN B:701;
A:701;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WZN 2.1 Å EC: 3.2.1.49 ALPHA-N-ACETYLGALACTOSAMINIDASE NAGBB FROM BIFIDOBACTERIUM B GALNAC COMPLEX BIFIDOBACTERIUM BIFIDUM GLYCOSIDE HYDROLASE HYDROLASE
Ref.: THE FIRST CRYSTAL STRUCTURE OF A FAMILY 129 GLYCOSI HYDROLASE FROM A PROBIOTIC BACTERIUM REVEALS CRITIC RESIDUES AND METAL COFACTORS J. BIOL. CHEM. V. 292 12126 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5WZN - A2G C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5WZN - A2G C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5WZN - A2G C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A2G; Similar ligands found: 109
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG 1 1
2 HSQ 1 1
3 NGA 1 1
4 A2G 1 1
5 NDG 1 1
6 BM3 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 GAL NGA A2G 0.614035 0.816327
11 STZ 0.612245 0.65
12 16G 0.591837 0.735849
13 BMX 0.591837 0.735849
14 4QY 0.591837 0.735849
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NAG GDL 0.54386 0.833333
18 CBS 0.54386 0.833333
19 CBS CBS 0.54386 0.833333
20 NAG NDG 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 2F8 0.530612 0.909091
24 MAG 0.530612 0.909091
25 NLC 0.517857 0.888889
26 GAL NDG 0.517857 0.888889
27 NDG GAL 0.517857 0.888889
28 NAG A2G 0.517241 0.833333
29 4V5 0.517241 0.829787
30 NAG NGA 0.517241 0.833333
31 MAN NAG 0.508772 0.888889
32 4UZ 0.508475 0.808511
33 NDG NAG NAG 0.508197 0.816327
34 CTO 0.508197 0.816327
35 NAG NAG NDG 0.508197 0.816327
36 NAG NAG NAG NDG 0.508197 0.816327
37 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
38 NDG NAG NAG NDG 0.508197 0.816327
39 NAG NAG NAG NAG 0.508197 0.816327
40 NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NDG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 NDG NAG NAG NDG NAG 0.508197 0.816327
44 NDG NAG NAG NAG 0.508197 0.816327
45 NAG NAG NAG NAG NDG 0.508197 0.816327
46 NAG NAG NAG NAG NAG 0.508197 0.816327
47 NBG 0.5 0.951219
48 MQG 0.5 0.698113
49 A2G GAL 0.491228 0.888889
50 GAL A2G 0.491228 0.888889
51 GAL NGA 0.491228 0.888889
52 AMU 0.490909 0.930233
53 GN1 0.490566 0.754717
54 NG1 0.490566 0.754717
55 NDG NAG 0.47541 0.816327
56 NAG GAL 0.474576 0.888889
57 NGA GAL 0.474576 0.888889
58 NAG FUC 0.474576 0.866667
59 GAL NAG 0.474576 0.888889
60 NAG GAL NAG 0.455882 0.833333
61 FUC NAG 0.45 0.888889
62 3YW 0.448276 0.930233
63 GLA GAL NAG 0.446154 0.888889
64 MAN BMA NAG 0.446154 0.888889
65 NAG GAL GAL 0.446154 0.888889
66 FUL GAL NAG 0.426471 0.869565
67 G6S NAG 0.426471 0.677966
68 DR2 0.426471 0.869565
69 FUC GAL NDG 0.426471 0.869565
70 FUC GAL NAG 0.426471 0.869565
71 NDG GAL FUC 0.426471 0.869565
72 GYU 0.42623 0.740741
73 TNR 0.42623 0.833333
74 NAG BDP 0.421875 0.851064
75 NAG MBG 0.419355 0.851064
76 NGA GAL BGC 0.41791 0.888889
77 NAG NAG 0.415385 0.784314
78 AZC 0.415094 0.795918
79 SN5 SN5 0.412698 0.705882
80 MBG A2G 0.412698 0.851064
81 A2G MBG 0.412698 0.851064
82 HS2 0.411765 0.8125
83 5AX 0.411765 0.866667
84 6ZC 0.409091 0.655738
85 LEC 0.409091 0.655738
86 GAL BGC NAG GAL 0.408451 0.888889
87 TCG 0.408451 0.689655
88 CTO TMX 0.408451 0.689655
89 NAG NAG NAG NAG NAG NAG NAG 0.407895 0.740741
90 BMA 0.404762 0.7
91 WOO 0.404762 0.7
92 ALL 0.404762 0.7
93 GLA 0.404762 0.7
94 MAN 0.404762 0.7
95 GAL 0.404762 0.7
96 GLC 0.404762 0.7
97 GXL 0.404762 0.7
98 GIV 0.404762 0.7
99 BGC 0.404762 0.7
100 NAG AMU 0.402778 0.8
101 NAG MUB 0.402778 0.8
102 A2G GAL FUC 0.4 0.869565
103 DR3 0.4 0.869565
104 NAG GAL FUC 0.4 0.869565
105 FUC GL0 A2G 0.4 0.869565
106 A2G GLA FUC 0.4 0.869565
107 FUC GAL A2G 0.4 0.869565
108 NGA GAL FUC 0.4 0.869565
109 FUC GLA A2G 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WZN; Ligand: A2G; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 5wzn.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2F2H XTG 0.01289 0.4159 1.40625
2 1PIG AGL GLC HMC AGL GLC BGC 0.04855 0.40087 1.41129
3 4TVD BGC 0.009167 0.41303 2.96875
4 2FHF GLC GLC GLC GLC 0.01279 0.42061 3.125
5 5LY2 OGA 0.0151 0.40248 3.14961
6 2YBP 2HG 0.01543 0.40007 3.14961
7 1OVD ORO 0.01435 0.43012 3.53698
8 1OVD FMN 0.01435 0.43012 3.53698
9 2WVZ KIF 0.01245 0.40333 4.21875
10 2RDE C2E 0.008755 0.41075 5.17928
11 1LWJ ACG 0.02108 0.40184 11.3379
Pocket No.: 2; Query (leader) PDB : 5WZN; Ligand: A2G; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 5wzn.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OS2 OGA 0.01164 0.40613 3.14961
2 2Q8C AKG 0.007664 0.41433 3.40909
3 2Q8E OGA 0.009262 0.41136 3.40909
4 5FWE OGA 0.006615 0.4178 33.3333
Feedback