Receptor
PDB id Resolution Class Description Source Keywords
2VCO 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE FIMBRIAL ADHESIN FIMH IN COMPLEX WI HIGH-MANNOSE EPITOPE ESCHERICHIA COLI PILI GLYCAN MANNOSE CELL ADHESION
Ref.: INTERVENING WITH URINARY TRACT INFECTIONS USING ANTI-ADHESIVES BASED ON THE CRYSTAL STRUCTURE OF TH FIMH-OLIGOMANNOSE-3 COMPLEX. PLOS ONE V. 3 E2040 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:1159;
B:1159;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
58.693 Ni [Ni+2...
SO4 A:1160;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
NAG NAG MAN MAN MAN D:1;
C:1;
 Valid;
Valid;
 none;
none;
 Kd = 20 nM
910.826 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6G2R 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF FIMH IN COMPLEX WITH A TETRAFLOURINATED ALPHA D-MANNOSIDE ESCHERICHIA COLI (STRAIN K12) TYPE I PILUS CATCH-BOND CELL ADHESION LECTIN UPEC INFECMANNOSE
Ref.: IMPROVEMENT OF AGLYCONE PI-STACKING YIELDS NANOMOLA SUB-NANOMOLAR FIMH ANTAGONISTS. CHEMMEDCHEM V. 14 749 2019
Members (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4AVI Kd = 23.6 nM XNS C16 H30 O8 COC(=O)CCC....
2 4ATT Kd = 104.6 nM HNV C16 H20 O7 COc1ccc(cc....
3 3ZL1 - BWG C11 H16 N2 O6 S CC(=O)c1cn....
4 4BUQ Kd = 7.3 nM KGM C13 H26 O6 CCCCCCCO[C....
5 5ABZ - Z47 C19 H24 O5 c1ccc2c(c1....
6 4AV4 Kd = 94.3 nM FVQ C14 H17 N O6 c1cc(cnc1)....
7 5AAP - VNY C21 H24 O5 C/C(=C[C@@....
8 1UWF Kd = 0.15 uM DEG C10 H20 O6 CCCCO[C@@H....
9 4AVK Kd = 94.3 nM FVQ C14 H17 N O6 c1cc(cnc1)....
10 4AV0 Kd = 104.6 nM HNV C16 H20 O7 COc1ccc(cc....
11 4CSS Kd = 3.5 nM CWX C19 H23 N O8 S CNS(=O)(=O....
12 4LOV Kd = 17.1 nM KGM C13 H26 O6 CCCCCCCO[C....
13 4AUY Kd = 18.3 nM HNW C15 H18 O7 c1cc(ccc1C....
14 5FS5 Kd = 206.4 nM KGM C13 H26 O6 CCCCCCCO[C....
15 5FWR Kd = 17.7 nM 3X8 C18 H20 O6 c1ccc(cc1)....
16 6GTW - MAN MAN MAN n/a n/a
17 6G2R Kd = 0.35 nM EJK C19 H14 Cl F4 N O6 c1cc(c(cc1....
18 6GTX Kd = 0.000000064 M MMA MAN n/a n/a
19 4X5P Kd = 6.2 nM 3XJ C20 H20 Cl N O9 c1cc(ccc1C....
20 4AVH Kd = 59.5 nM FK9 C12 H24 O6 S CCCSCCCO[C....
21 4XO8 Kd = 1.1 nM KGM C13 H26 O6 CCCCCCCO[C....
22 4X5R Kd = 14 nM 3XO C21 H26 Cl N3 O8 CN1CCN(CC1....
23 7AYN - SBQ C20 H21 Cl O8 COC(=O)c1c....
24 6GTY Kd = 0.000000064 M MMA MAN n/a n/a
25 5AAL - 8L8 C21 H24 O5 c1ccc(cc1)....
26 4AV5 Kd = 61 nM FYZ C21 H22 O6 c1ccc(cc1)....
27 2VCO Kd = 20 nM NAG NAG MAN MAN MAN n/a n/a
28 4X5Q - 3XN C20 H20 N2 O8 c1cc(ccc1n....
29 6G2S Kd = 4.01 nM EJN C18 H15 F5 O6 c1cc(ccc1c....
30 5F2F - 5U7 C23 H28 N2 O8 Cc1cc(ccc1....
31 4CST Kd = 1.3 nM CWK C19 H18 Cl N O6 c1cc(ccc1C....
32 3ZL2 - BWG C11 H16 N2 O6 S CC(=O)c1cn....
33 1TR7 Kd = 0.15 uM DEG C10 H20 O6 CCCCO[C@@H....
34 4AVJ Kd = 36.5 nM J73 C17 H23 N3 O7 c1cc(ccc1C....
35 4AUJ Kd = 18.3 nM HNW C15 H18 O7 c1cc(ccc1C....
36 4X50 Kd = 17.7 nM 3X8 C18 H20 O6 c1ccc(cc1)....
37 4XOC Kd = 3 nM KGM C13 H26 O6 CCCCCCCO[C....
70% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4AVI Kd = 23.6 nM XNS C16 H30 O8 COC(=O)CCC....
2 4ATT Kd = 104.6 nM HNV C16 H20 O7 COc1ccc(cc....
3 3ZL1 - BWG C11 H16 N2 O6 S CC(=O)c1cn....
4 4BUQ Kd = 7.3 nM KGM C13 H26 O6 CCCCCCCO[C....
5 5ABZ - Z47 C19 H24 O5 c1ccc2c(c1....
6 4AV4 Kd = 94.3 nM FVQ C14 H17 N O6 c1cc(cnc1)....
7 5AAP - VNY C21 H24 O5 C/C(=C[C@@....
8 1UWF Kd = 0.15 uM DEG C10 H20 O6 CCCCO[C@@H....
9 4AVK Kd = 94.3 nM FVQ C14 H17 N O6 c1cc(cnc1)....
10 4AV0 Kd = 104.6 nM HNV C16 H20 O7 COc1ccc(cc....
11 4CSS Kd = 3.5 nM CWX C19 H23 N O8 S CNS(=O)(=O....
12 4LOV Kd = 17.1 nM KGM C13 H26 O6 CCCCCCCO[C....
13 4AUY Kd = 18.3 nM HNW C15 H18 O7 c1cc(ccc1C....
14 5FS5 Kd = 206.4 nM KGM C13 H26 O6 CCCCCCCO[C....
15 5FWR Kd = 17.7 nM 3X8 C18 H20 O6 c1ccc(cc1)....
16 6GTW - MAN MAN MAN n/a n/a
17 6G2R Kd = 0.35 nM EJK C19 H14 Cl F4 N O6 c1cc(c(cc1....
18 6GTX Kd = 0.000000064 M MMA MAN n/a n/a
19 4X5P Kd = 6.2 nM 3XJ C20 H20 Cl N O9 c1cc(ccc1C....
20 4AVH Kd = 59.5 nM FK9 C12 H24 O6 S CCCSCCCO[C....
21 4XO8 Kd = 1.1 nM KGM C13 H26 O6 CCCCCCCO[C....
22 4X5R Kd = 14 nM 3XO C21 H26 Cl N3 O8 CN1CCN(CC1....
23 7AYN - SBQ C20 H21 Cl O8 COC(=O)c1c....
24 6GTY Kd = 0.000000064 M MMA MAN n/a n/a
25 5AAL - 8L8 C21 H24 O5 c1ccc(cc1)....
26 4AV5 Kd = 61 nM FYZ C21 H22 O6 c1ccc(cc1)....
27 2VCO Kd = 20 nM NAG NAG MAN MAN MAN n/a n/a
28 4X5Q - 3XN C20 H20 N2 O8 c1cc(ccc1n....
29 6G2S Kd = 4.01 nM EJN C18 H15 F5 O6 c1cc(ccc1c....
30 5F2F - 5U7 C23 H28 N2 O8 Cc1cc(ccc1....
31 4CST Kd = 1.3 nM CWK C19 H18 Cl N O6 c1cc(ccc1C....
32 3ZL2 - BWG C11 H16 N2 O6 S CC(=O)c1cn....
33 1TR7 Kd = 0.15 uM DEG C10 H20 O6 CCCCO[C@@H....
34 4AVJ Kd = 36.5 nM J73 C17 H23 N3 O7 c1cc(ccc1C....
35 4AUJ Kd = 18.3 nM HNW C15 H18 O7 c1cc(ccc1C....
36 4X50 Kd = 17.7 nM 3X8 C18 H20 O6 c1ccc(cc1)....
37 4XOC Kd = 3 nM KGM C13 H26 O6 CCCCCCCO[C....
50% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4AVI Kd = 23.6 nM XNS C16 H30 O8 COC(=O)CCC....
2 4ATT Kd = 104.6 nM HNV C16 H20 O7 COc1ccc(cc....
3 3ZL1 - BWG C11 H16 N2 O6 S CC(=O)c1cn....
4 4BUQ Kd = 7.3 nM KGM C13 H26 O6 CCCCCCCO[C....
5 5ABZ - Z47 C19 H24 O5 c1ccc2c(c1....
6 4AV4 Kd = 94.3 nM FVQ C14 H17 N O6 c1cc(cnc1)....
7 5AAP - VNY C21 H24 O5 C/C(=C[C@@....
8 1UWF Kd = 0.15 uM DEG C10 H20 O6 CCCCO[C@@H....
9 4AVK Kd = 94.3 nM FVQ C14 H17 N O6 c1cc(cnc1)....
10 4AV0 Kd = 104.6 nM HNV C16 H20 O7 COc1ccc(cc....
11 4CSS Kd = 3.5 nM CWX C19 H23 N O8 S CNS(=O)(=O....
12 4LOV Kd = 17.1 nM KGM C13 H26 O6 CCCCCCCO[C....
13 4AUY Kd = 18.3 nM HNW C15 H18 O7 c1cc(ccc1C....
14 5FS5 Kd = 206.4 nM KGM C13 H26 O6 CCCCCCCO[C....
15 5FWR Kd = 17.7 nM 3X8 C18 H20 O6 c1ccc(cc1)....
16 6GTW - MAN MAN MAN n/a n/a
17 6G2R Kd = 0.35 nM EJK C19 H14 Cl F4 N O6 c1cc(c(cc1....
18 6GTX Kd = 0.000000064 M MMA MAN n/a n/a
19 4X5P Kd = 6.2 nM 3XJ C20 H20 Cl N O9 c1cc(ccc1C....
20 4AVH Kd = 59.5 nM FK9 C12 H24 O6 S CCCSCCCO[C....
21 4XO8 Kd = 1.1 nM KGM C13 H26 O6 CCCCCCCO[C....
22 4X5R Kd = 14 nM 3XO C21 H26 Cl N3 O8 CN1CCN(CC1....
23 7AYN - SBQ C20 H21 Cl O8 COC(=O)c1c....
24 6GTY Kd = 0.000000064 M MMA MAN n/a n/a
25 5AAL - 8L8 C21 H24 O5 c1ccc(cc1)....
26 4AV5 Kd = 61 nM FYZ C21 H22 O6 c1ccc(cc1)....
27 2VCO Kd = 20 nM NAG NAG MAN MAN MAN n/a n/a
28 4X5Q - 3XN C20 H20 N2 O8 c1cc(ccc1n....
29 6G2S Kd = 4.01 nM EJN C18 H15 F5 O6 c1cc(ccc1c....
30 5F2F - 5U7 C23 H28 N2 O8 Cc1cc(ccc1....
31 4CST Kd = 1.3 nM CWK C19 H18 Cl N O6 c1cc(ccc1C....
32 3ZL2 - BWG C11 H16 N2 O6 S CC(=O)c1cn....
33 1TR7 Kd = 0.15 uM DEG C10 H20 O6 CCCCO[C@@H....
34 4AVJ Kd = 36.5 nM J73 C17 H23 N3 O7 c1cc(ccc1C....
35 4AUJ Kd = 18.3 nM HNW C15 H18 O7 c1cc(ccc1C....
36 4X50 Kd = 17.7 nM 3X8 C18 H20 O6 c1ccc(cc1)....
37 4XOC Kd = 3 nM KGM C13 H26 O6 CCCCCCCO[C....
38 5LNE Kd = 17.43 uM A2G GAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG NAG MAN MAN MAN; Similar ligands found: 125
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG MAN MAN MAN 1 1
2 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.793814 1
3 NAG BMA MAN MAN NAG GAL NAG GAL 0.784946 0.979592
4 NDG BMA MAN MAN NAG MAN MAN 0.773196 1
5 NAG GAL NAG GAL 0.771084 1
6 NAG GAL NAG GAL NAG GAL 0.771084 0.979592
7 NAG BMA MAN MAN MAN MAN 0.764045 0.9375
8 NAG NAG BMA MAN MAN NAG GAL NAG 0.755102 0.979592
9 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.752688 0.9375
10 NDG BMA MAN MAN NAG GAL NAG 0.744898 0.979592
11 BGC GAL NAG NAG GAL GAL 0.72043 1
12 NAG GAL GAL 0.695122 0.9375
13 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.690722 0.9375
14 NAG NAG BMA MAN MAN MAN MAN 0.67619 0.923077
15 NAG GAL NAG 0.636364 1
16 NAG NAG BMA MAN NAG 0.635417 0.979592
17 GAL NAG GAL NAG GAL 0.633333 1
18 NAG NAG FUL BMA MAN MAN NAG GAL 0.625 0.90566
19 NAG GAL 0.625 0.9375
20 NAG NAG NAG NAG NAG 0.611765 0.979592
21 NAG NAG NAG NAG NAG NAG NAG NAG 0.611765 0.979592
22 NAG NAG NAG NAG NAG NAG 0.611765 0.979592
23 NDG NAG NAG NAG NAG 0.611765 0.979592
24 NAG GAL BGC GAL 0.611111 0.9375
25 C4W NAG FUC BMA MAN 0.609524 0.923077
26 1GN ACY GAL 1GN BGC ACY GAL BGC 0.602041 1
27 NAG NAG BMA MAN 0.597938 0.923077
28 GAL NAG GAL 0.595506 0.9375
29 C4W NAG FUC BMA MAN MAN NAG 0.589744 0.923077
30 MAN NAG GAL 0.58427 0.9375
31 NAG NAG NAG TMX 0.576087 0.827586
32 BMA MAN MAN NAG GAL NAG 0.571429 1
33 GDL NAG 0.564706 1
34 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.561983 0.827586
35 C4W NAG FUC BMA 0.553398 0.923077
36 BGC FUC GAL NAG GAL 0.553398 0.958333
37 NAG G6S 0.543478 0.71875
38 NAG NAG BMA MAN MAN NAG NAG 0.539823 0.90566
39 NAG GAL NAG GAL SIA 0.53719 0.90566
40 NAG NAG BMA 0.536842 0.923077
41 C4W NAG FUC BMA MAN MAN NAG NAG 0.533333 0.923077
42 YZ0 MAN MAN NAG MAN 0.528846 0.938776
43 MMA MAN MAN 0.528736 0.693878
44 BGC BGC BGC BGC 0.527473 0.6875
45 BGC GAL GLA NGA 0.520408 0.9375
46 BGC GAL NAG 0.515789 0.9375
47 C4W NAG FUC BMA MAN NAG GAL 0.512821 0.827586
48 BMA MAN MAN 0.505747 0.6875
49 BGC GAL NAG GAL 0.505155 0.9375
50 BMA NGT MAN MAN 0.504854 0.661017
51 NDG GLA GLC NAG GLC RAM 0.504348 0.979592
52 BGC GAL GLA NGA GAL 0.5 0.9375
53 NAG GAL FUC GLA 0.49505 0.958333
54 BMA MAN MAN MAN MAN 0.494845 0.693878
55 BGC GLC GLC 0.494382 0.6875
56 NAG ASN NAG BMA MAN MAN NAG NAG 0.491803 0.872727
57 ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG 0.491803 0.888889
58 A2G GAL NAG 0.489796 1
59 GLC GLC GLC GLC GLC 0.48913 0.6875
60 BGC GLC GLC GLC 0.48913 0.6875
61 C4W NAG FUC BMA MAN NAG 0.487395 0.923077
62 NDG GLA NAG GLC RAM 0.478261 0.979592
63 NDG NAG GLA NAG GLC RAM 0.478261 0.979592
64 BMA MAN NAG 0.474227 0.9375
65 BGC GAL NGA 0.473684 0.9375
66 BGC GAL NGA GAL 0.469388 0.9375
67 BMA MAN MAN MAN 0.46875 0.714286
68 NAG NAG BMA BMA 0.466019 0.888889
69 NAG GAL FUC A2G 0.463918 0.958333
70 BGC GAL NAG GAL SIA 0.460938 0.90566
71 TVD GAL 0.460674 0.979592
72 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.455224 0.872727
73 YZ0 MAN Z4Y NAG MAN 0.453782 0.884615
74 NAG NAG 0.452632 0.979592
75 BMA BMA BMA BMA GLA 0.452632 0.6875
76 BGC GAL GLA 0.449438 0.6875
77 MAN MAN MAN NAG NAG 0.447619 1
78 BGC BGC BGC BGC BGC BGC BGC BGC 0.445652 0.6875
79 A2G GAL 0.444444 0.9375
80 NAG GCU NAG GCD 0.444444 0.888889
81 SN5 SN5 0.44086 0.826923
82 NAG NAG NAG NAG 0.44 0.90566
83 NAG NAG NAG NAG NAG NAG NAG 0.44 0.90566
84 NAG NAG NAG 0.44 0.90566
85 NAG GAL UNU 0.432692 0.94
86 BGC GAL NAG GAL FUC 0.432432 0.958333
87 GLC GLC GLC 0.431579 0.66
88 BGC GAL NAG GAL FUC FUC 0.429825 0.938776
89 GLC GAL NAG GAL FUC GLA 0.426087 0.958333
90 BGC FUC GAL NAG 0.425926 0.958333
91 GAL NAG 0.425532 0.9375
92 BMA Z4Y NAG 0.424528 0.918367
93 MAN MAN MAN 0.424242 0.673469
94 NAG NOJ NAG 0.423077 0.872727
95 NAG NOJ NAG NAG 0.423077 0.857143
96 MAN MAN MAN MAN MAN MAN MAN 0.423077 0.6875
97 NAG BMA MAN MAN MAN MAN MAN 0.423077 0.686275
98 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.42268 0.6875
99 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.420382 0.786885
100 GLC GAL NAG GAL FUC A2G 0.420168 0.979592
101 NAG GAL 5N6 0.419355 0.888889
102 NAG GCS GCS 0.419048 0.901961
103 H1M MAN MAN 0.418367 0.653846
104 KDO MAN MAN MAN MAN MAN 0.418033 0.653846
105 MAN BMA MAN MAN MAN MAN MAN 0.416667 0.693878
106 NGA THR GAL NAG 0.415929 0.941176
107 KPM 0.412844 0.903846
108 MBG A2G 0.410526 0.938776
109 NAG FUC GAL 0.41 0.958333
110 Z4S NAG NAG 0.409524 0.90566
111 A2G THR GAL NAG 0.40708 0.941176
112 NDG NAG 0.40625 0.979592
113 GLC BGC BGC BGC 0.404494 0.6875
114 BGC BGC BGC BGC BGC 0.404494 0.6875
115 BGC BGC BGC 0.404494 0.6875
116 BGC BGC BGC BGC BGC BGC BGC 0.404494 0.6875
117 BGC BGC BGC BGC BGC BGC 0.404494 0.6875
118 Z3Q NGA 0.403846 0.813559
119 NAG GAL SIA 0.403361 0.923077
120 GAL NAG FUC GAL 0.401869 0.958333
121 MAN AML MAN MAN MAN MAN MAN MAN MAN 0.401786 0.62963
122 MAN MAN BMA 0.4 0.66
123 NAG BMA 0.4 0.846154
124 A2G NAG 0.4 1
125 MBG NAG 0.4 0.938776
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG NAG MAN MAN MAN; 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 : 6G2R; Ligand: EJK; 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: 6g2r.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6G2R; Ligand: EJK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6g2r.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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