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 WITH ITS 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 THE 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
MAN MAN NAG MAN NAG A:1161;
B:1160;
Valid;
Valid;
none;
none;
Kd = 20 nM
910.826 n/a O=C(N...
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...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CSS 1.07 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF FIMH IN COMPLEX WITH A SULFONAMIDE BIPH D-MANNOSIDE ESCHERICHIA COLI K-12 SUGAR BINDING PROTEIN FIMH ANTAGONISTS TYPE I PILI UTI UADHESIN
Ref.: FIMH ANTAGONISTS: BIOISOSTERES TO IMPROVE THE IN VI IN VIVO PK/PD PROFILE. J.MED.CHEM. V. 58 2221 2015
Members (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 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 4X5P Kd = 6.2 nM 3XJ C20 H20 Cl N O9 c1cc(ccc1C....
17 4AVH Kd = 59.5 nM FK9 C12 H24 O6 S CCCSCCCO[C....
18 4XO8 Kd = 1.1 nM KGM C13 H26 O6 CCCCCCCO[C....
19 4X5R Kd = 14 nM 3XO C21 H26 Cl N3 O8 CN1CCN(CC1....
20 5AAL - 8L8 C21 H24 O5 c1ccc(cc1)....
21 4AV5 Kd = 61 nM FYZ C21 H22 O6 c1ccc(cc1)....
22 2VCO Kd = 20 nM MAN MAN NAG MAN NAG n/a n/a
23 4X5Q - 3XN C20 H20 N2 O8 c1cc(ccc1n....
24 5F2F - 5U7 C23 H28 N2 O8 Cc1cc(ccc1....
25 4CST Kd = 1.3 nM CWK C19 H18 Cl N O6 c1cc(ccc1C....
26 3ZL2 - BWG C11 H16 N2 O6 S CC(=O)c1cn....
27 1TR7 Kd = 0.15 uM DEG C10 H20 O6 CCCCO[C@@H....
28 4AVJ Kd = 36.5 nM J73 C17 H23 N3 O7 c1cc(ccc1C....
29 4AUJ Kd = 18.3 nM HNW C15 H18 O7 c1cc(ccc1C....
30 4X50 Kd = 17.7 nM 3X8 C18 H20 O6 c1ccc(cc1)....
31 4XOC Kd = 3 nM KGM C13 H26 O6 CCCCCCCO[C....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 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 4X5P Kd = 6.2 nM 3XJ C20 H20 Cl N O9 c1cc(ccc1C....
17 4AVH Kd = 59.5 nM FK9 C12 H24 O6 S CCCSCCCO[C....
18 4XO8 Kd = 1.1 nM KGM C13 H26 O6 CCCCCCCO[C....
19 4X5R Kd = 14 nM 3XO C21 H26 Cl N3 O8 CN1CCN(CC1....
20 5AAL - 8L8 C21 H24 O5 c1ccc(cc1)....
21 4AV5 Kd = 61 nM FYZ C21 H22 O6 c1ccc(cc1)....
22 2VCO Kd = 20 nM MAN MAN NAG MAN NAG n/a n/a
23 4X5Q - 3XN C20 H20 N2 O8 c1cc(ccc1n....
24 5F2F - 5U7 C23 H28 N2 O8 Cc1cc(ccc1....
25 4CST Kd = 1.3 nM CWK C19 H18 Cl N O6 c1cc(ccc1C....
26 3ZL2 - BWG C11 H16 N2 O6 S CC(=O)c1cn....
27 1TR7 Kd = 0.15 uM DEG C10 H20 O6 CCCCO[C@@H....
28 4AVJ Kd = 36.5 nM J73 C17 H23 N3 O7 c1cc(ccc1C....
29 4AUJ Kd = 18.3 nM HNW C15 H18 O7 c1cc(ccc1C....
30 4X50 Kd = 17.7 nM 3X8 C18 H20 O6 c1ccc(cc1)....
31 4XOC Kd = 3 nM KGM C13 H26 O6 CCCCCCCO[C....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 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 4X5P Kd = 6.2 nM 3XJ C20 H20 Cl N O9 c1cc(ccc1C....
17 4AVH Kd = 59.5 nM FK9 C12 H24 O6 S CCCSCCCO[C....
18 4XO8 Kd = 1.1 nM KGM C13 H26 O6 CCCCCCCO[C....
19 4X5R Kd = 14 nM 3XO C21 H26 Cl N3 O8 CN1CCN(CC1....
20 5AAL - 8L8 C21 H24 O5 c1ccc(cc1)....
21 4AV5 Kd = 61 nM FYZ C21 H22 O6 c1ccc(cc1)....
22 2VCO Kd = 20 nM MAN MAN NAG MAN NAG n/a n/a
23 4X5Q - 3XN C20 H20 N2 O8 c1cc(ccc1n....
24 5F2F - 5U7 C23 H28 N2 O8 Cc1cc(ccc1....
25 4CST Kd = 1.3 nM CWK C19 H18 Cl N O6 c1cc(ccc1C....
26 3ZL2 - BWG C11 H16 N2 O6 S CC(=O)c1cn....
27 1TR7 Kd = 0.15 uM DEG C10 H20 O6 CCCCO[C@@H....
28 4AVJ Kd = 36.5 nM J73 C17 H23 N3 O7 c1cc(ccc1C....
29 4AUJ Kd = 18.3 nM HNW C15 H18 O7 c1cc(ccc1C....
30 4X50 Kd = 17.7 nM 3X8 C18 H20 O6 c1ccc(cc1)....
31 4XOC Kd = 3 nM KGM C13 H26 O6 CCCCCCCO[C....
32 5LNE Kd = 17.43 uM A2G GAL n/a n/a
33 5AB1 ic50 = 3.8 uM BCD TA5 HP6 MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAN MAN NAG MAN NAG; Similar ligands found: 167
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG BMA MAN MAN 1 1
2 MAN MAN NAG MAN NAG 1 1
3 NAG BMA MAN MAN MAN MAN 0.855422 0.9375
4 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.793814 1
5 MAN BMA NAG NAG MAN NAG GAL GAL 0.784946 0.979592
6 NAG MAN MAN MAN NAG GAL NAG GAL 0.784946 0.979592
7 NAG MAN GAL BMA NDG MAN NAG GAL 0.784946 0.979592
8 NAG MAN GAL BMA NAG MAN NAG GAL 0.784946 0.979592
9 M5G 0.773196 1
10 NAG GAL GAL NAG 0.771084 1
11 GAL NAG GAL NAG GAL NAG 0.771084 0.979592
12 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.752688 0.9375
13 NAG MAN BMA NDG MAN NAG GAL 0.744898 0.979592
14 NAG BMA NAG MAN MAN NAG NAG 0.704082 0.979592
15 NAG GAL GAL 0.695122 0.9375
16 GLA GAL NAG 0.695122 0.9375
17 MAN BMA NAG 0.695122 0.9375
18 NAG NAG BMA MAN MAN MAN MAN 0.67619 0.923077
19 GLC GAL NAG GAL 0.644444 0.9375
20 NAG GAL NAG 0.636364 1
21 NAG GAL GAL NAG GAL 0.633333 1
22 GAL NDG 0.625 0.9375
23 NLC 0.625 0.9375
24 NDG GAL 0.625 0.9375
25 CTO 0.611765 0.979592
26 NAG NAG NAG NAG NAG NAG NAG NAG 0.611765 0.979592
27 NAG NAG NAG NDG 0.611765 0.979592
28 NDG NAG NAG NDG 0.611765 0.979592
29 NAG NAG NAG 0.611765 0.979592
30 NAG NAG NAG NAG NDG 0.611765 0.979592
31 NDG NAG NAG 0.611765 0.979592
32 NDG NAG NAG NDG NAG 0.611765 0.979592
33 NAG NAG NAG NAG NDG NAG 0.611765 0.979592
34 NAG NAG NAG NAG NAG 0.611765 0.979592
35 NAG NAG NDG 0.611765 0.979592
36 NDG NAG NAG NAG 0.611765 0.979592
37 NAG NAG NAG NAG NAG NAG 0.611765 0.979592
38 NAG NAG NAG NAG 0.611765 0.979592
39 GAL BGC NAG GAL 0.611111 0.9375
40 1GN ACY GAL ACY 1GN BGC GAL BGC 0.602041 1
41 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.602041 1
42 NAG MAN GAL MAN MAN NAG GAL 0.6 1
43 NAG NAG BMA MAN 0.597938 0.923077
44 GAL NAG MAN 0.58427 0.9375
45 MAN NAG GAL 0.58427 0.9375
46 TCG 0.576087 0.827586
47 CTO TMX 0.576087 0.827586
48 CBS 0.564706 1
49 NAG GDL 0.564706 1
50 NAG NDG 0.564706 1
51 CBS CBS 0.564706 1
52 FUC BGC GAL NAG GAL 0.553398 0.958333
53 G6S NAG 0.543478 0.725806
54 GAL NAG GAL 0.542553 0.9
55 NAG NAG BMA MAN MAN NAG NAG 0.539823 0.90566
56 NAG NAG BMA 0.536842 0.923077
57 NAG NDG BMA 0.536842 0.923077
58 WZ5 0.528846 0.938776
59 MAN MMA MAN 0.528736 0.693878
60 MAN MAN MAN MAN 0.52809 0.6875
61 MAN MAN BMA MAN 0.52809 0.6875
62 MAN BMA MAN MAN MAN 0.522222 0.6875
63 M5S 0.522222 0.6875
64 NGA GLA GAL BGC 0.520408 0.9375
65 NAG NAG NAG NAG NAG NAG NAG 0.52 0.888889
66 NAG GAL BGC 0.515789 0.9375
67 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.513514 0.865385
68 BGC GAL NAG GAL 0.505155 0.9375
69 LAT NAG GAL 0.505155 0.9375
70 GAL NAG GAL BGC 0.505155 0.9375
71 BMA NGT MAN MAN 0.504854 0.661017
72 NAG NAG BMA MAN NAG 0.504505 0.90566
73 GAL NGA GLA BGC GAL 0.5 0.9375
74 GLC GLC GLC GLC 0.494382 0.6875
75 GLC GLC GLC BGC 0.48913 0.6875
76 ASN NAG NAG BMA MAN MAN NAG NAG 0.487805 0.888889
77 NAG FUC 0.483146 0.916667
78 WZ3 0.473684 0.68
79 NGA GAL BGC 0.473684 0.9375
80 A2G GAL NAG FUC 0.471698 0.979592
81 NAG NAG BMA BMA 0.466019 0.888889
82 NDG GAL FUC 0.463918 0.958333
83 FUC GAL NDG 0.463918 0.958333
84 DR2 0.463918 0.958333
85 FUC GAL NAG 0.463918 0.958333
86 FUL GAL NAG 0.463918 0.958333
87 SIA GAL NAG GAL BGC 0.460938 0.90566
88 SIA GAL NAG GAL GLC 0.460938 0.90566
89 BGC GAL NAG SIA GAL 0.460938 0.90566
90 8VZ 0.460674 0.979592
91 MAN MAN MAN BMA MAN 0.459184 0.6875
92 WZ4 0.453782 0.884615
93 BMA BMA GLA BMA BMA 0.452632 0.6875
94 GLC GLC GLC GLC GLC GLC 0.451613 0.6875
95 NAG MAN MAN 0.45 0.9375
96 NAG MAN BMA 0.45 0.9375
97 GLA GAL BGC 0.449438 0.6875
98 GLA GAL GAL 0.449438 0.6875
99 NAG MAN MAN MAN NAG 0.447619 1
100 BGC BGC BGC BGC BGC BGC BGC BGC 0.445652 0.6875
101 BGC BGC BGC BGC 0.445652 0.6875
102 GAL A2G 0.444444 0.9375
103 NAG GCU NAG GCD 0.444444 0.888889
104 GAL NGA 0.444444 0.9375
105 6PZ ACY ACY BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.444444 0.888889
106 A2G GAL 0.444444 0.9375
107 ACY ACY 6PZ BGC GAL 1GN ACY 1GN GAL GAL ACY BGC 0.444444 0.888889
108 GAL NGA A2G 0.442105 0.979592
109 6PZ BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.441176 0.888889
110 SN5 SN5 0.44086 0.826923
111 UNU GAL NAG 0.432692 0.94
112 FUC GAL NAG GAL BGC 0.432432 0.958333
113 NAG GAL SIA 0.432203 0.90566
114 4U1 0.432203 0.923077
115 BGC GAL NAG GAL FUC FUC 0.429825 0.938776
116 GLC GAL NAG GAL FUC FUC 0.429825 0.938776
117 GLA GAL NAG FUC GAL GLC 0.426087 0.958333
118 FUC BGC GAL NAG 0.425926 0.958333
119 HS2 0.424242 0.862745
120 GCS GCS NAG 0.423077 0.92
121 NAG BMA MAN MAN MAN MAN MAN 0.423077 0.686275
122 SIA GAL NAG GAL 0.420635 0.90566
123 GAL NAG SIA GAL 0.420635 0.90566
124 GLC GAL NAG GAL FUC A2G 0.420168 0.979592
125 A2G GAL NAG FUC GAL GLC 0.420168 0.979592
126 MAN H1M MAN 0.418367 0.653846
127 KDO MAN MAN MAN MAN MAN 0.418033 0.653846
128 MAN MAN MAN BMA MAN MAN MAN 0.416667 0.693878
129 MBG A2G 0.410526 0.938776
130 A2G MBG 0.410526 0.938776
131 4U2 0.410256 0.941176
132 FUC NDG GAL 0.41 0.958333
133 FUC NAG GAL 0.41 0.958333
134 GAL NAG FUC 0.41 0.958333
135 GAL NDG FUC 0.41 0.958333
136 NOJ NAG NAG 0.409524 0.888889
137 NOJ NAG NAG NAG 0.409524 0.872727
138 MLB 0.406977 0.6875
139 MAN BMA 0.406977 0.6875
140 BMA GLA 0.406977 0.6875
141 GLA GLC 0.406977 0.6875
142 GAL GAL 0.406977 0.6875
143 GLA BGC 0.406977 0.6875
144 LAK 0.406977 0.6875
145 BGC GLA 0.406977 0.6875
146 GLA BMA 0.406977 0.6875
147 NDG NAG 0.40625 0.979592
148 BGC BGC BGC 0.404494 0.6875
149 GLC BGC BGC BGC 0.404494 0.6875
150 GLC BGC BGC BGC BGC BGC BGC 0.404494 0.6875
151 BGC BGC BGC ASO BGC BGC ASO 0.404494 0.6875
152 BGC BGC BGC BGC BGC 0.404494 0.6875
153 BGC BGC BGC GLC BGC BGC 0.404494 0.6875
154 GAL NAG 0.404255 0.9375
155 NAG GAL 0.404255 0.9375
156 NGA GAL 0.404255 0.9375
157 NAG SIA GAL 0.403361 0.923077
158 SIA GAL NAG 0.403361 0.923077
159 GAL NAG GAL FUC 0.401869 0.958333
160 GLA NAG GAL FUC 0.401869 0.958333
161 FUC GAL NAG A2G 0.401786 0.888889
162 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.401786 0.62963
163 NAG BMA 0.4 0.846154
164 DLD 0.4 0.827586
165 NAG A2G 0.4 1
166 NAG NGA 0.4 1
167 NAG MBG 0.4 0.938776
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CSS; Ligand: CWX; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 4css.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BY9 SIN 0.0168 0.4174 2.45399
2 5FRE SIA GAL 0.006603 0.44354 3.06748
3 1PVC ILE SER GLU VAL 0.02946 0.40965 3.06748
4 2P0D I3P 0.01146 0.42502 3.10078
5 3HQP OXL 0.01793 0.4106 3.68098
6 3DTU DXC 0.02616 0.41309 4.29448
7 3X01 AMP 0.02821 0.40683 4.29448
8 4JX1 CAH 0.02305 0.40204 6.74847
9 4WVW SLT 0.008658 0.41581 14.5833
Feedback