Receptor
PDB id Resolution Class Description Source Keywords
6gtw 2.5 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE FIMH LECTIN DOMAIN FROM E.COLI F18 WITH TRIMANNOSE ESCHERICHIA COLI F18+ TYPE I PILUS CATCH-BOND CELL ADHESION LECTIN UPEC INFECMANNOSE
Ref.: BINDING OF THE BACTERIAL ADHESIN FIMH TO ITS NATURA MULTIVALENT HIGH-MANNOSE TYPE GLYCAN TARGETS. J.AM.CHEM.SOC. V. 141 936 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MAN MAN MAN F:1;
E:1;
 Valid;
Valid;
 none;
none;
 submit data
502.422 n/a O(CC1...
CA B:304;
D:304;
A:201;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
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: MAN MAN MAN; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN MAN 1 1
2 BMA MAN MAN 0.777778 0.970588
3 BGC BGC BGC BGC 0.621622 0.970588
4 MAN MAN MAN MAN MAN MAN MAN 0.6125 0.970588
5 GAL SO4 GAL 0.583333 0.68
6 GAL GLA 0.578125 0.970588
7 MMA MAN MAN 0.540541 0.916667
8 BGC BGC BGC BGC BGC 0.536232 0.970588
9 BGC BGC BGC 0.536232 0.970588
10 BGC BGC BGC BGC BGC BGC BGC 0.536232 0.970588
11 BGC BGC BGC BGC BGC BGC 0.536232 0.970588
12 GLC BGC BGC BGC 0.536232 0.970588
13 BGC GLC GLC GLC GLC 0.529412 0.970588
14 BGC GLC GLC GLC GLC GLC 0.529412 0.970588
15 BGC GLC GLC 0.5 0.970588
16 GLC GLC GLC GLC GLC 0.493671 0.970588
17 BGC GLC GLC GLC 0.493671 0.970588
18 MAN MAN MAN MAN MAN MAN MAN MAN 0.483871 0.871795
19 MAN MAN BMA 0.480519 0.916667
20 MAN BMA MAN MAN MAN MAN MAN 0.472527 0.916667
21 BMA MAN MAN MAN 0.46988 0.891892
22 BMA BMA BMA BMA GLA 0.469136 0.970588
23 MAN MAN M6P 0.469136 0.809524
24 NAG BMA MAN MAN MAN MAN MAN 0.465909 0.846154
25 BMA MAN MAN MAN MAN 0.465116 0.916667
26 GLC GLC GLC 0.4625 0.916667
27 BMA MAN MAN NAG GAL NAG 0.46 0.673469
28 GCU BGC 0.453333 0.942857
29 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.451219 0.970588
30 AHR AHR AHR AHR AHR AHR 0.449275 0.833333
31 AHR AHR AHR AHR 0.449275 0.833333
32 AHR AHR AHR AHR AHR 0.449275 0.833333
33 AHR AHR 0.447761 0.833333
34 H1M MAN MAN 0.445783 0.846154
35 BQZ 0.439394 0.882353
36 MAN MAN MAN NAG NAG 0.430108 0.673469
37 BGC GAL GLA 0.428571 0.970588
38 BGC BGC BGC BGC BGC BGC BGC BGC 0.425 0.970588
39 GLC BGC FUC GAL 0.425 0.942857
40 BGC FUC GAL 0.425 0.942857
41 NAG NAG MAN MAN MAN 0.424242 0.673469
42 NAG BMA MAN MAN MAN MAN 0.42268 0.717391
43 MAN BMA BMA BMA BMA BMA BMA 0.418919 0.970588
44 GLC GLC GLC GLC BGC GLC GLC 0.418919 0.970588
45 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.418919 0.970588
46 BMA NGT MAN MAN 0.416667 0.647059
47 GAL NAG GAL 0.413793 0.717391
48 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.411765 0.717391
49 A2G GAL NAG 0.411111 0.673469
50 BGC BGC BGC XYS BGC XYS 0.411111 0.916667
51 MMA MAN 0.410959 0.916667
52 MBG GAL 0.410959 0.916667
53 MAN AML MAN MAN MAN MAN MAN MAN MAN 0.408163 0.804878
54 1GN ACY GAL 1GN BGC ACY GAL BGC 0.408163 0.673469
55 MAN MAN MAN GLC 0.402439 0.970588
56 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.402174 0.916667
57 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.402174 0.916667
58 BGC BGC BGC BGC BGC XYS 0.402174 0.916667
59 NAG GAL BGC GAL 0.4 0.717391
Similar Ligands (3D)
Ligand no: 1; Ligand: MAN MAN MAN; Similar ligands found: 1
No: Ligand Similarity coefficient
1 YZ0 MAN Z4Y 0.9447
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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