Receptor
PDB id Resolution Class Description Source Keywords
2WMK 1.9 Å EC: 3.2.1.102 CRYSTAL STRUCTURE OF THE CATALYTIC MODULE OF A FAMILY 98 GLY HYDROLASE FROM STREPTOCOCCUS PNEUMONIAE SP3-BS71 (SP3GH98) W ITH THE A-LEWISY PENTASACCHARIDE BLOOD GROUP ANTIGEN. STREPTOCOCCUS PNEUMONIAE BLOOD GROUP ANTIGEN FUCOSE UTILIZATION HYDROLASE
Ref.: DIFFERENTIAL RECOGNITION AND HYDROLYSIS OF HOST CARBOHYDRATE-ANTIGENS BY STREPTOCOCCUS PNEUMONIAE F GLYCOSIDE HYDROLASES. J.BIOL.CHEM. V. 284 26161 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG FUC GAL FUC A2G C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
878.828 n/a O=C(N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4D71 1.77 Å EC: 3.2.1.102 CRYSTAL STRUCTURE OF A FAMILY 98 GLYCOSIDE HYDROLASE CATALYT (SP3GH98) IN COMPLEX WITH THE TYPE 2 BLOOD GROUP A-TETRASAC( E558A X02 MUTANT) STREPTOCOCCUS PNEUMONIAE HYDROLASE BLOOD GROUP ANTIGEN
Ref.: TOWARDS EFFICIENT ENZYMES FOR THE GENERATION OF UNI BLOOD THROUGH STRUCTURE-GUIDED DIRECTED EVOLUTION. J.AM.CHEM.SOC. V. 137 5695 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4D71 - NAG GAL FUC A2G n/a n/a
2 2WMK - NAG FUC GAL FUC A2G n/a n/a
3 4D72 - NAG GAL FUC A2G n/a n/a
4 2WMJ - GAL FUC GLA n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4D71 - NAG GAL FUC A2G n/a n/a
2 2WMK - NAG FUC GAL FUC A2G n/a n/a
3 4D72 - NAG GAL FUC A2G n/a n/a
4 2WMJ - GAL FUC GLA n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WMH - GAL FUC n/a n/a
2 2WMG - NAG FUC GAL FUC n/a n/a
3 4D71 - NAG GAL FUC A2G n/a n/a
4 2WMK - NAG FUC GAL FUC A2G n/a n/a
5 4D72 - NAG GAL FUC A2G n/a n/a
6 2WMJ - GAL FUC GLA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG FUC GAL FUC A2G; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG FUC GAL FUC A2G 1 1
2 NAG GAL FUC FUC A2G 0.95 1
3 BGC FUC GAL FUC A2G 0.8 0.959184
4 BGC GAL FUC A2G 0.730337 0.938776
5 NDG FUC GAL FUC 0.702381 0.959184
6 NAG FUC GAL 0.674699 0.938776
7 NAG GAL FUC FUC 0.662791 0.959184
8 GAL FUC A2G 0.658824 0.938776
9 GLC GAL NAG GAL FUC A2G 0.637255 1
10 NAG GAL FUC GLA 0.619565 0.938776
11 BGC FUC GAL NAG 0.617021 0.938776
12 HSH A2G FUC 0.610526 0.824561
13 MAG SGA FUC 0.589474 0.723077
14 A2G NAG 0.559524 0.979592
15 NDG NAG GLA NAG GLC RAM 0.555556 1
16 NDG GLA NAG GLC RAM 0.555556 1
17 NAG GAL FUC 0.549451 0.938776
18 GLC GAL NAG GAL FUC GLA 0.542857 0.938776
19 NDG GLA GLC NAG GLC RAM 0.540541 1
20 MAG FUC GAL FUC 0.537634 0.94
21 AMU NAG 0.531915 0.98
22 NAG FUC 0.529412 0.918367
23 NAG GAL FUC A2G 0.521739 0.938776
24 BGC GAL FUC GLA 0.516129 0.693878
25 GAL NAG FUC GAL 0.510204 0.938776
26 GDL NAG 0.505747 0.979592
27 MAG GAL FUC FUC 0.505263 0.94
28 GAL NAG GAL FUC FUC 0.504951 0.959184
29 BGC FUC GAL NAG GAL 0.504762 0.938776
30 GLA NAG GAL FUC 0.494949 0.938776
31 NAG GAL NAG 0.494737 0.979592
32 GAL NGA A2G 0.48913 0.979592
33 NAG BDP NAG BDP NAG BDP NAG 0.485437 0.98
34 NAG NAG NAG NAG NAG NAG 0.483516 1
35 NAG NAG NAG NAG NAG NAG NAG NAG 0.483516 1
36 NDG NAG NAG NAG NAG 0.483516 1
37 NAG NAG NAG NAG NAG 0.483516 1
38 BGC GAL NAG GAL FUC FUC 0.477064 0.959184
39 NAG NAG BMA MAN NAG 0.47619 1
40 BMA MAN NAG 0.46875 0.918367
41 BGC GAL NGA 0.468085 0.918367
42 BGC GAL NAG GAL FUC 0.46729 0.938776
43 GAL NAG GAL FUC 0.466019 0.901961
44 MAN NAG 0.465909 0.918367
45 BGC GAL NAG 0.463918 0.918367
46 NAG FUC GAL SIA 0.46281 0.942308
47 GLA NAG FUC GAL 0.461538 0.92
48 MMA MAN NAG 0.458333 0.92
49 NAG GAL GLC NAG GLC RAM 0.456311 0.979592
50 AMU ALA NAG DGL 0.45614 0.907407
51 MBG NAG 0.455556 0.92
52 GLC BGC FUC GAL 0.455556 0.693878
53 BGC FUC GAL 0.455556 0.693878
54 BGC GAL GLA NGA 0.455446 0.918367
55 MUB ALA NAG ZGL 0.452174 0.890909
56 MAG FUC SGA 0.451923 0.712121
57 MBG A2G 0.450549 0.92
58 MAN MAN NAG 0.44898 0.882353
59 MUB ALA NAG DGN 0.448276 0.890909
60 NDG NAG 0.445652 1
61 GAL NGA 0.445652 0.862745
62 GAL FUC GAL 0.444444 0.693878
63 NAG NON FUC GAL FUC 0.441441 0.857143
64 A2G GAL NAG 0.44 0.979592
65 A2G GAL 0.438202 0.918367
66 MUB ALA NAG GLN 0.435897 0.907407
67 NM9 NAG 0.434343 0.960784
68 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.432432 0.98
69 MAG FUC G4S 0.428571 0.712121
70 MAN MAN MAN NAG NAG 0.428571 0.979592
71 3QL 0.42268 0.90566
72 NAG GAL NAG GAL 0.421569 0.979592
73 NAG GAL NAG GAL NAG GAL 0.421569 1
74 NDG BMA MAN MAN NAG GAL NAG 0.420168 1
75 BMA MAN MAN NAG GAL NAG 0.417391 0.979592
76 NDG BMA MAN MAN NAG MAN MAN 0.416667 0.979592
77 NAG NAG BMA MAN MAN NAG GAL NAG 0.416667 1
78 BGC GAL FUC 0.414894 0.693878
79 GLC GAL BGC FUC 0.414894 0.693878
80 HSH GLA FUC 0.41 0.614035
81 NAG NGO 0.41 0.854545
82 MMA MAN NAG MAN NAG NAG 0.407407 0.98
83 NAG GAL 0.406593 0.918367
84 NAG NAG NAG 0.405941 0.924528
85 NAG NAG NAG NAG 0.405941 0.924528
86 NAG NAG NAG NAG NAG NAG NAG 0.405941 0.924528
87 LEC NGA 0.40566 0.765625
88 BMA Z4Y NAG 0.40566 0.9
89 Z4S NAG NAG 0.403846 0.924528
90 YZ0 MAN MAN NAG MAN 0.401786 0.92
91 GAL NAG GAL 0.4 0.918367
92 C4W NAG FUC BMA MAN NAG 0.4 0.942308
93 C4W NAG FUC BMA MAN MAN NAG NAG 0.4 0.942308
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG FUC GAL FUC A2G; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4D71; Ligand: NAG GAL FUC A2G; 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: 4d71.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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