Receptor
PDB id Resolution Class Description Source Keywords
2YL8 1.75 Å EC: 3.2.1.52 INHIBITION OF THE PNEUMOCOCCAL VIRULENCE FACTOR STRH AND MOL INSIGHTS INTO N-GLYCAN RECOGNITION AND HYDROLYSIS STREPTOCOCCUS PNEUMONIAE HYDROLASE
Ref.: INHIBITION OF THE PNEUMOCOCCAL VIRULENCE FACTOR STR MOLECULAR INSIGHTS INTO N-GLYCAN RECOGNITION AND HY STRUCTURE V. 19 1603 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
15P A:1624;
A:1625;
 Invalid;
Invalid;
 none;
none;
 submit data
1529.83 C69 H140 O35 COCCO...
EDO A:1628;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
MN A:1615;
A:1616;
A:1617;
A:1618;
A:1619;
A:1620;
A:1621;
A:1622;
A:1623;
 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;
 submit data
54.938 Mn [Mn+2...
MAN NAG B:1;
 Valid;
 none;
 submit data
383.35 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AZ6 1.36 Å EC: 3.2.1.52 DIFFERENTIAL INHIBITION OF THE TANDEM GH20 CATALYTIC MODULES PNEUMOCOCCAL EXO-BETA-D-N-ACETYLGLUCOSAMINIDASE, STRH STREPTOCOCCUS PNEUMONIAE HYDROLASE
Ref.: INHIBITION OF THE FAMILY 20 GLYCOSIDE HYDROLASE CAT MODULES IN THE STREPTOCOCCUS PNEUMONIAE EXO-BETA-D-ACETYLGLUCOSAMINIDASE, STRH. ORG.BIOMOL.CHEM. V. 11 7907 2013
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4AZ7 - LOG C8 H14 N2 O6 CC(=O)N[C@....
2 4AZB Kd = 57.69 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 4AZ5 Kd = 1.02 uM NGW C8 H15 N O4 S C[C@H]1N[C....
4 2YL8 - MAN NAG n/a n/a
5 4AZ6 Ki = 0.8 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4AZ7 - LOG C8 H14 N2 O6 CC(=O)N[C@....
2 4AZB Kd = 57.69 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 4AZ5 Kd = 1.02 uM NGW C8 H15 N O4 S C[C@H]1N[C....
4 2YL8 - MAN NAG n/a n/a
5 4AZ6 Ki = 0.8 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4AZ7 - LOG C8 H14 N2 O6 CC(=O)N[C@....
2 4AZB Kd = 57.69 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 4AZ5 Kd = 1.02 uM NGW C8 H15 N O4 S C[C@H]1N[C....
4 2YL8 - MAN NAG n/a n/a
5 4AZ6 Ki = 0.8 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 4AZI Kd = 35.56 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
7 4AZH - LOG C8 H14 N2 O6 CC(=O)N[C@....
8 4AZG Kd = 79.05 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MAN NAG; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN NAG 1 1
2 MAN NAG GAL 0.69697 1
3 A2G NAG 0.650794 0.9375
4 GDL NAG 0.650794 0.9375
5 MBG NAG 0.625 0.957447
6 MBG A2G 0.615385 0.957447
7 NDG NAG NAG NAG NAG 0.61194 0.918367
8 NAG NAG NAG NAG NAG NAG 0.61194 0.918367
9 NAG NAG NAG NAG NAG NAG NAG NAG 0.61194 0.918367
10 NAG NAG NAG NAG NAG 0.61194 0.918367
11 BGC GAL NGA 0.608696 1
12 GAL NGA 0.606061 0.93617
13 NDG NAG 0.606061 0.918367
14 GAL FUC A2G 0.605634 0.978261
15 BGC GAL NAG 0.597222 1
16 GAL NGA A2G 0.594203 0.9375
17 MMA MAN NAG 0.591549 0.957447
18 BMA MAN NAG 0.583333 1
19 MAN MAN NAG 0.575342 0.957447
20 NAG GAL NAG 0.575342 0.9375
21 MAG 0.568965 0.893617
22 2F8 0.568965 0.893617
23 AMU NAG 0.56 0.9
24 BGC GAL GLA NGA 0.558442 1
25 3QL 0.541667 0.865385
26 AH0 NAG 0.539474 0.833333
27 MAN MAN MAN NAG NAG 0.5375 0.9375
28 NAG NAG NAG NAG 0.533333 0.849057
29 NAG NAG NAG NAG NAG NAG NAG 0.533333 0.849057
30 NAG NAG NAG 0.533333 0.849057
31 NG1 0.532258 0.75
32 GN1 0.532258 0.75
33 BMA Z4Y NAG 0.525 0.978261
34 NAG NAG BMA MAN NAG 0.52381 0.918367
35 NAG NGO 0.52 0.849057
36 NM9 NAG 0.513158 0.882353
37 BM3 0.508772 0.888889
38 A2G 0.508772 0.888889
39 HSQ 0.508772 0.888889
40 NDG 0.508772 0.888889
41 NGA 0.508772 0.888889
42 NAG 0.508772 0.888889
43 NGT NAG 0.506494 0.775862
44 NAG NOJ NAG 0.506329 0.818182
45 NAG NOJ NAG NAG 0.506329 0.803571
46 NAG AH0 0.506173 0.833333
47 BGC FUC GAL NAG 0.506024 0.978261
48 GAL NAG 0.5 1
49 NAG BDP NAG BDP NAG BDP NAG 0.5 0.9
50 Z3Q NGA 0.5 0.762712
51 BGC GAL FUC A2G 0.494118 0.978261
52 MA8 0.492958 0.843137
53 TNR 0.492754 0.86
54 3YW 0.492537 0.913043
55 MMA MAN NAG MAN NAG NAG 0.488095 0.9
56 6Y2 0.487805 0.703125
57 LEC NGA 0.487805 0.703125
58 Z4S NAG NAG 0.4875 0.849057
59 BGC FUC GAL FUC A2G 0.482353 0.957447
60 NAG GAL GLC NAG GLC RAM 0.481928 0.9375
61 SN5 SN5 0.478873 0.803922
62 SER A2G 0.471429 0.843137
63 GYU 0.471429 0.767857
64 AMV NAG AMU NAG 0.470588 0.882353
65 NAG NGT NAG 0.46988 0.762712
66 GAL NAG GAL 0.467532 1
67 NAG GAL FUC FUC A2G 0.465909 0.918367
68 NAG FUC GAL FUC A2G 0.465909 0.918367
69 A2G GAL 0.463768 1
70 NAG GAL 0.463768 1
71 A2G GAL NAG 0.4625 0.9375
72 BMA MAN MAN NAG GAL NAG 0.462366 0.9375
73 YZ0 MAN MAN NAG MAN 0.460674 0.957447
74 NAG GAL NAG GAL 0.45679 0.9375
75 GAL NAG GAL NAG GAL 0.45679 0.9375
76 NAG GAL NAG GAL NAG GAL 0.45679 0.918367
77 FHY 0.453488 0.849057
78 LEC 0.453333 0.68254
79 6ZC 0.453333 0.68254
80 NAG NAG NAG TMX 0.45 0.775862
81 NDG BMA MAN MAN NAG GAL NAG 0.44898 0.918367
82 GYP GZL NAG 0.448276 0.9
83 HSH A2G FUC 0.448276 0.818182
84 BGC GAL NAG GAL 0.444444 1
85 NAG NAG BMA MAN MAN NAG GAL NAG 0.444444 0.918367
86 NDG BMA MAN MAN NAG MAN MAN 0.444444 0.9375
87 GLC GAL NAG GAL FUC A2G 0.443299 0.918367
88 MAN MAN MAN GLC 0.438356 0.733333
89 NAA AMI NAA 0.438202 0.692308
90 AO3 0.438202 0.692308
91 BMX BMX BMX BM3 0.4375 0.789474
92 BGC GAL NGA GAL 0.4375 1
93 GAL SIA NGA 0.43299 0.865385
94 NAG GAL FUC A2G 0.43038 0.978261
95 57S 0.43038 0.741379
96 NAG GAL GAL 0.428571 1
97 GUM 0.428571 0.803571
98 NAG NAG BMA 0.426829 0.865385
99 ALA NAG AH0 DAL 0.425532 0.818182
100 NAG GAL FUC 0.425 0.978261
101 GLA NAG GAL FUC 0.423529 0.978261
102 BGC GAL GLA NGA GAL 0.423529 1
103 GYT 0.423077 0.762712
104 TVD GAL 0.422535 0.918367
105 MGC GAL 0.422535 0.957447
106 NAG NAG BMA MAN MAN NAG NAG 0.421569 0.849057
107 UMG 0.419355 0.803571
108 AMU ALA NAG DGL 0.418367 0.833333
109 HD4 0.417722 0.741379
110 NAG GAL BGC GAL 0.414634 1
111 NAG GAL FUC FUC 0.414634 0.957447
112 NDG FUC GAL FUC 0.414634 0.957447
113 MUB ALA NAG ZGL 0.414141 0.818182
114 GDL PHJ NAG 0.410526 0.737705
115 NDG NAG GLA NAG GLC RAM 0.41 0.918367
116 MUB ALA NAG DGN 0.41 0.818182
117 BDP NPO NDG BDP NDG 0.41 0.703125
118 NDG GLA NAG GLC RAM 0.41 0.918367
119 MUB ALA NAG GLN 0.41 0.833333
120 BGC GAL NAG NAG GAL GAL 0.408602 0.9375
121 NAG BMA 0.405405 0.897959
122 YX1 0.402985 0.650794
123 GAL 2NA NAG 0.402062 0.882353
124 AHR FUB 0.4 0.638298
125 NAG NAG BMA MAN 0.4 0.865385
126 SNG 0.4 0.816327
127 NAG FUC GAL 0.4 0.978261
Similar Ligands (3D)
Ligand no: 1; Ligand: MAN NAG; Similar ligands found: 2
No: Ligand Similarity coefficient
1 SN5 NGT 0.8764
2 GLA GLC 0.8580
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AZ6; Ligand: OAN; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4az6.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6JQF NAG 32.4138
APoc FAQ
Feedback