Receptor
PDB id Resolution Class Description Source Keywords
5a58 1.8 Å EC: 3.2.1.97 THE STRUCTURE OF GH101 D764N MUTANT FROM STREPTOCOCCUS PNEUM TIGR4 IN COMPLEX WITH SERINYL T-ANTIGEN STREPTOCOCCUS PNEUMONIAE HYDROLASE ENDO-BETA-N-ACETYLGALACTOSAMINIDASE GLYCOSIDE HYFAMILY 101 GH101 T-ANTIGEN MUCIN DEGRADATION
Ref.: STRUCTURAL ANALYSIS OF A FAMILY 101 GLYCOSIDE HYDRO COMPLEX WITH CARBOHYDRATES REVEALS INSIGHTS INTO IT MECHANISM. J.BIOL.CHEM. V. 290 25657 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:2450;
A:2464;
A:2444;
A:2457;
A:2455;
A:2466;
A:2441;
A:2462;
A:2454;
A:2446;
A:2465;
A:2448;
A:2447;
A:2439;
A:2453;
A:2449;
A:2463;
A:2452;
A:2456;
A:2436;
A:2442;
A:2459;
A:2461;
A:2445;
A:2437;
A:2460;
A:2440;
A:2458;
A:2451;
A:2438;
A:2443;
 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;
 submit data
62.068 C2 H6 O2 C(CO)...
CA A:2427;
A:2430;
A:2429;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
CIT A:2431;
A:2432;
 Invalid;
Invalid;
 none;
none;
 submit data
192.124 C6 H8 O7 C(C(=...
MN A:2428;
 Part of Protein;
 none;
 submit data
54.938 Mn [Mn+2...
A2G SER GAL B:1;
 Valid;
 none;
 submit data
469.42 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A57 1.46 Å EC: 3.2.1.97 THE STRUCTURE OF GH101 FROM STREPTOCOCCUS PNEUMONIAE TIGR4 I WITH PUGT STREPTOCOCCUS PNEUMONIAE HYDROLASE ENDO-BETA-N-ACETYLGALACTOSAMINIDASE GLYCOSIDE HYFAMILY 101 GH101 T-ANTIGEN MUCIN DEGRADATION
Ref.: STRUCTURAL ANALYSIS OF A FAMILY 101 GLYCOSIDE HYDRO COMPLEX WITH CARBOHYDRATES REVEALS INSIGHTS INTO IT MECHANISM. J.BIOL.CHEM. V. 290 25657 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5A57 - 5G0 GAL n/a n/a
2 5A58 - A2G SER GAL n/a n/a
3 5A5A - NGA GAL n/a n/a
4 5A59 - A2G GAL n/a n/a
5 5A56 - MGC GAL n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5A57 - 5G0 GAL n/a n/a
2 5A58 - A2G SER GAL n/a n/a
3 5A5A - NGA GAL n/a n/a
4 5A59 - A2G GAL n/a n/a
5 5A56 - MGC GAL n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5A57 - 5G0 GAL n/a n/a
2 5A58 - A2G SER GAL n/a n/a
3 5A5A - NGA GAL n/a n/a
4 5A59 - A2G GAL n/a n/a
5 5A56 - MGC GAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A2G SER GAL; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 A2G SER GAL 1 1
2 A2G THR GAL 0.628205 0.924528
3 MGC GAL 0.614286 0.849057
4 A2G MBN GAL 0.580247 0.849057
5 A2G GAL 0.569444 0.882353
6 NGA THR GAL NAG 0.537634 0.924528
7 TNR 0.513158 0.941176
8 BGC GAL NGA GAL 0.511905 0.882353
9 A2G THR GAL NAG 0.510638 0.924528
10 GAL A2G MBN 0.505882 0.867925
11 A2G NPO GAL 0.505747 0.727273
12 BGC GAL NAG GAL 0.5 0.882353
13 A2G GAL NAG 0.5 0.903846
14 BGC GAL GLA NGA GAL 0.477778 0.882353
15 SER A2G 0.474359 0.960784
16 NAG GAL 0.467532 0.882353
17 TVD GAL 0.467532 0.886792
18 1GN ACY GAL 1GN BGC ACY GAL BGC 0.458333 0.903846
19 NAG GAL GAL 0.452381 0.882353
20 LOG GAL 0.451219 0.754098
21 NAG FUC GAL 0.44186 0.865385
22 NAG FUC 0.4375 0.846154
23 NAG BDP NAG BDP NAG BDP NAG 0.4375 0.90566
24 GAL NAG GAL 0.436782 0.882353
25 3YW 0.435897 0.843137
26 NAG BDP 0.433735 0.884615
27 NAG BMA 0.432099 0.867925
28 NAG GAL NAG GAL NAG GAL 0.428571 0.886792
29 NAG GAL NAG GAL 0.428571 0.903846
30 NOK GAL 0.428571 0.875
31 GAL NAG GAL NAG GAL 0.428571 0.903846
32 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.425743 0.87037
33 MAN NAG GAL 0.425287 0.882353
34 GAL SIA NGA GAL 0.423423 0.890909
35 SIA GAL NGA GAL 0.423423 0.907407
36 GAL NGA A2G 0.418605 0.903846
37 NAG GAL FUC 0.41573 0.865385
38 GAL NAG FUC GAL 0.414894 0.865385
39 A2G NAG 0.414634 0.903846
40 GAL GC2 0.411111 0.727273
41 NAG GAL FUC GLA 0.410526 0.865385
42 SER MAN 0.407895 0.803922
43 NAG GAL BGC GAL 0.406593 0.882353
44 GCU BGC 0.405063 0.666667
45 GLC U8V 0.402597 0.673077
46 NAG NAG BMA 0.402174 0.907407
47 MBG GAL 0.4 0.653846
48 GLA NAG GAL FUC 0.4 0.865385
49 GLC GAL NAG GAL FUC GLA 0.4 0.865385
Similar Ligands (3D)
Ligand no: 1; Ligand: A2G SER GAL; Similar ligands found: 2
No: Ligand Similarity coefficient
1 NGA SER GAL 0.9453
2 A2G CG3 GAL 0.8997
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A57; Ligand: 5G0 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: 5a57.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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