Receptor
PDB id Resolution Class Description Source Keywords
1ZPL 1.7 Å NON-ENZYME: BINDING E. COLI F17A-G LECTIN DOMAIN COMPLEX WITH GLCNAC(BETA1-O)ME ESCHERICHIA COLI FIMBRIAE LECTINS BACTERIAL ADHESION PROTEIN-SUGAR COMPLEXADHESION
Ref.: IMPACT OF NATURAL VARIATION IN BACTERIAL F17G ADHES CRYSTALLIZATION BEHAVIOUR. ACTA CRYSTALLOGR.,SECT.D V. 61 1149 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MAG A:700;
B:701;
Valid;
Valid;
none;
none;
submit data
235.234 C9 H17 N O6 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O9W 1.65 Å NON-ENZYME: BINDING F17-AG LECTIN DOMAIN FROM ESCHERICHIA COLI IN COMPLEX WITH N-ACETYL-GLUCOSAMINE ESCHERICHIA COLI BACTERIAL ADHESIN BACTERIAL ATTACHMENT SUGAR BINDING PROTEPATHOGENESIS IMMUNOGLOBULIN FOLD
Ref.: THE FIMBRIAL ADHESIN F17-G OF ENTEROTOXIGENIC ESCHERICHIA COLI HAS AN IMMUNOGLOBULIN-LIKE LECTIN DOMAIN THAT BINDS N-ACETYLGLUCOSAMINE MOL.MICROBIOL. V. 49 705 2003
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 1ZPL - MAG C9 H17 N O6 CC(=O)N[C@....
2 2BS8 - NAG C8 H15 N O6 CC(=O)N[C@....
3 2BSC - NAG C8 H15 N O6 CC(=O)N[C@....
4 2BSB - NAG C8 H15 N O6 CC(=O)N[C@....
5 1O9W Kd = 1.18 mM NAG C8 H15 N O6 CC(=O)N[C@....
6 1ZK5 - NAG C8 H15 N O6 CC(=O)N[C@....
7 1O9V - SNG C9 H17 N O5 Se CC(=O)N[C@....
8 2BS7 - CBS C16 H28 N2 O11 CC(=O)N[C@....
9 1OIO - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 1ZPL - MAG C9 H17 N O6 CC(=O)N[C@....
2 2BS8 - NAG C8 H15 N O6 CC(=O)N[C@....
3 2BSC - NAG C8 H15 N O6 CC(=O)N[C@....
4 2BSB - NAG C8 H15 N O6 CC(=O)N[C@....
5 1O9W Kd = 1.18 mM NAG C8 H15 N O6 CC(=O)N[C@....
6 1ZK5 - NAG C8 H15 N O6 CC(=O)N[C@....
7 1O9V - SNG C9 H17 N O5 Se CC(=O)N[C@....
8 2BS7 - CBS C16 H28 N2 O11 CC(=O)N[C@....
9 1OIO - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 1ZPL - MAG C9 H17 N O6 CC(=O)N[C@....
2 2BS8 - NAG C8 H15 N O6 CC(=O)N[C@....
3 2BSC - NAG C8 H15 N O6 CC(=O)N[C@....
4 2BSB - NAG C8 H15 N O6 CC(=O)N[C@....
5 1O9W Kd = 1.18 mM NAG C8 H15 N O6 CC(=O)N[C@....
6 1ZK5 - NAG C8 H15 N O6 CC(=O)N[C@....
7 1O9V - SNG C9 H17 N O5 Se CC(=O)N[C@....
8 2BS7 - CBS C16 H28 N2 O11 CC(=O)N[C@....
9 1OIO - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAG; Similar ligands found: 114
No: Ligand ECFP6 Tc MDL keys Tc
1 MAG 1 1
2 2F8 1 1
3 GN1 0.647059 0.732143
4 NG1 0.647059 0.732143
5 NAG MBG 0.631579 0.93617
6 MBG A2G 0.62069 0.93617
7 A2G MBG 0.62069 0.93617
8 3YW 0.589286 0.933333
9 GAL MGC 0.578947 0.93617
10 MAN NAG 0.568965 0.893617
11 NGA GAL 0.559322 0.893617
12 NAG GAL 0.559322 0.893617
13 GYU 0.559322 0.781818
14 TNR 0.559322 0.84
15 GAL NAG 0.559322 0.893617
16 NAG NM9 0.552239 0.862745
17 CBS 0.55 0.877551
18 NAG NDG 0.55 0.877551
19 NAG NGA 0.55 0.877551
20 NAG A2G 0.55 0.877551
21 NAG GDL 0.55 0.877551
22 CBS CBS 0.55 0.877551
23 NAG MAN MMA 0.545455 0.93617
24 NDG NAG 0.532258 0.86
25 LEC 0.53125 0.640625
26 6ZC 0.53125 0.640625
27 BM3 0.530612 0.909091
28 NAG 0.530612 0.909091
29 NGA 0.530612 0.909091
30 HSQ 0.530612 0.909091
31 NDG 0.530612 0.909091
32 A2G 0.530612 0.909091
33 NAG NAG 0.515625 0.826923
34 NAG NAG NAG NAG 0.515625 0.86
35 NAG NAG NAG 0.515625 0.86
36 NAG NAG NDG 0.515625 0.86
37 NAG NAG NAG NAG NAG NAG NAG NAG 0.515625 0.86
38 NAG NAG NAG NDG 0.515625 0.86
39 NAG NAG NAG NAG NDG 0.515625 0.86
40 NDG NAG NAG 0.515625 0.86
41 NDG NAG NAG NDG 0.515625 0.86
42 NAG NAG NAG NAG NAG NAG 0.515625 0.86
43 NDG NAG NAG NDG NAG 0.515625 0.86
44 CTO 0.515625 0.86
45 NAG NAG NAG NAG NDG NAG 0.515625 0.86
46 NDG NAG NAG NAG 0.515625 0.86
47 NAG NAG NAG NAG NAG 0.515625 0.86
48 3QL 0.515152 0.811321
49 GYT 0.492537 0.716667
50 NGA GAL BGC 0.492537 0.893617
51 NAG NGO 0.485294 0.811321
52 MA8 0.484375 0.788462
53 SNG 0.481481 0.913043
54 NAG AMU NAG AMV 0.480519 0.862745
55 57S 0.478261 0.724138
56 FUC GAL A2G 0.471429 0.914894
57 FUC GLA A2G 0.471429 0.914894
58 A2G GAL FUC 0.471429 0.914894
59 NGA GAL FUC 0.471429 0.914894
60 FUC GL0 A2G 0.471429 0.914894
61 A2G GLA FUC 0.471429 0.914894
62 GYP 0.468085 0.727273
63 MBG 0.468085 0.727273
64 AMG 0.468085 0.727273
65 MMA 0.468085 0.727273
66 NAG GAL NAG 0.464789 0.877551
67 NAG GAL BGC 0.464789 0.893617
68 MAN MAN NAG 0.464789 0.857143
69 MAG FUC GAL 0.463768 0.916667
70 MMA MAN NAG MAN NAG NAG 0.461538 0.88
71 NAG MAN MAN 0.458333 0.893617
72 NGT NAG 0.458333 0.728814
73 NAG MAN BMA 0.458333 0.893617
74 3PV 0.455696 0.88
75 NAG AMU 0.452055 0.843137
76 AH0 NAG 0.452055 0.781818
77 NAG MUB 0.452055 0.843137
78 GAL NGA 0.451613 0.893617
79 8VZ 0.451613 0.86
80 NDG GAL 0.451613 0.893617
81 NLC 0.451613 0.893617
82 GAL NDG 0.451613 0.893617
83 GAL A2G 0.451613 0.893617
84 A2G GAL 0.451613 0.893617
85 NBG 0.45098 0.909091
86 GAL NGA A2G 0.447761 0.86
87 DLD 0.445946 0.728814
88 LEC NGA 0.441558 0.661538
89 6Y2 0.441558 0.661538
90 NOJ NAG NAG 0.44 0.781818
91 NOJ NAG NAG NAG 0.44 0.767857
92 FUC GAL MAG FUC 0.438356 0.916667
93 NGA GLA GAL BGC 0.434211 0.893617
94 WZ5 0.433735 0.93617
95 CR1 0.425926 0.914894
96 ACE SER THR VAL GLY A2G 0.423077 0.796296
97 NAG NAG NGT 0.423077 0.716667
98 NAG AH0 0.423077 0.781818
99 GAL NAG MAN 0.422535 0.893617
100 MAN NAG GAL 0.422535 0.893617
101 NAG GCU NAG GCU NAG GCU 5AX 0.419753 0.843137
102 NAG BDP NAG BDP NAG BDP NAG 0.419753 0.843137
103 NAG NAG NAG NAG NAG NAG NAG 0.417722 0.781818
104 NAG MAN MAN MAN NAG 0.417722 0.877551
105 GLA MBG 0.410714 0.680851
106 NAG BMA 0.409091 0.84
107 FUC BGC GAL NAG 0.407407 0.914894
108 SN5 SN5 0.402985 0.75
109 GLC FUC GAL FUC A2G 0.402439 0.895833
110 BGC FUC GAL FUC A2G 0.402439 0.895833
111 TCG 0.4 0.758621
112 CTO TMX 0.4 0.758621
113 GUM 0.4 0.754386
114 GAL NAG GAL 0.4 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O9W; Ligand: NAG; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 1o9w.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1W0H AMP 0.01928 0.40072 None
2 4ZEI LAO 0.02666 0.41436 1.69492
3 2CWH NDP 0.03884 0.40662 3.38983
4 2CWH PYC 0.04816 0.4058 3.38983
5 1MXH NAP 0.04171 0.41308 3.9548
6 5X8G S0N 0.03207 0.424 4.51977
7 4Z7X 3CX 0.003464 0.41664 5.08475
8 1SR9 KIV 0.01109 0.40452 5.64972
9 1JDC GLC GLC GLC GLC 0.01595 0.4183 6.77966
10 4O8A FAD 0.04805 0.40527 8.47458
11 5G3U FDA 0.01796 0.4312 10.1695
12 5G3U ITW 0.02425 0.42867 10.1695
13 1W0J ADP BEF 0.01435 0.42031 10.1695
14 3MJY IJZ 0.02733 0.41486 10.1695
15 3OBT SLB 0.005728 0.4278 14.1243
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