Receptor
PDB id Resolution Class Description Source Keywords
6GTY 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE FIMH LECTIN DOMAIN FROM E.COLI K12 WITH THE DIMANNOSIDE MAN(ALPHA1-6)MAN ESCHERICHIA COLI K-12 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
MMA MAN G:1;
I:1;
F:1;
J:1;
H:1;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 Kd = 0.000000064 M
356.324 n/a O(CC1...
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: MMA MAN; Similar ligands found: 69
No: Ligand ECFP6 Tc MDL keys Tc
1 MMA MAN 1 1
2 BGC GLC GLC GLC GLC GLC 0.666667 0.942857
3 MMA MAN MAN 0.666667 1
4 BGC GLC GLC GLC GLC 0.666667 0.942857
5 AMG 0.651163 0.914286
6 GYP 0.651163 0.914286
7 MBG 0.651163 0.914286
8 MMA 0.651163 0.914286
9 BMA MAN MAN MAN 0.584615 0.972222
10 AHR AHR 0.56 0.810811
11 AHR AHR AHR AHR 0.557692 0.810811
12 AHR AHR AHR AHR AHR 0.557692 0.810811
13 AHR AHR AHR AHR AHR AHR 0.557692 0.810811
14 BGC GLC GLC 0.557377 0.942857
15 H1M MAN MAN 0.553846 0.921053
16 Z4R MAN MAN 0.542857 0.897436
17 Z9N GLC 0.534483 0.8
18 GLC GLC GLC 0.53125 0.891892
19 FRU GLC GLA 0.53125 0.846154
20 BMA MAN MAN 0.52459 0.942857
21 BGC GLC GLC GLC 0.523077 0.942857
22 GLC GLC GLC GLC GLC 0.523077 0.942857
23 GLC FRU GLA GLA GLA 0.523077 0.846154
24 GLC FRU GLA GLA 0.523077 0.846154
25 NGB 0.522388 0.6
26 BGC BGC BGC BGC 0.507463 0.942857
27 YZ0 MAN MAN NAG MAN 0.493827 0.744681
28 GLC FRU GLA 0.485714 0.846154
29 MAN MAN BMA 0.484375 0.891892
30 NOJ BGC 0.483333 0.666667
31 DEG 0.481481 0.775
32 IFM MAN 0.47541 0.680851
33 MGL GAL 0.473684 1
34 AXR BXY BXY BXX 0.472973 0.8
35 NAG BMA MAN MAN MAN MAN MAN 0.466667 0.921053
36 U1Y BGC 0.466667 0.921053
37 J5B 0.464286 0.794872
38 EBQ 0.464286 0.794872
39 RGG 0.462963 0.833333
40 BHG 0.45614 0.72093
41 HEX GLC 0.45614 0.72093
42 JZR 0.45614 0.72093
43 B7G 0.448276 0.744186
44 KGM 0.448276 0.744186
45 MBG GAL 0.448276 1
46 MBG GLA 0.446429 1
47 GYP GZL NAG 0.444444 0.7
48 BNG 0.440678 0.744186
49 HSJ 0.440678 0.744186
50 BOG 0.440678 0.744186
51 DGD 0.439024 0.73913
52 MAN MAN MAN MAN MAN MAN MAN 0.428571 0.942857
53 BMA BMA BMA BMA GLA 0.428571 0.942857
54 BMA MAN MAN MAN MAN 0.426667 0.891892
55 AXR BXY BXY BXY BXX BXX 0.425 0.8
56 HNV 0.41791 0.825
57 1GN ACY GAL 1GN BGC ACY GAL BGC 0.416667 0.693878
58 GL1 0.415094 0.666667
59 G1P 0.415094 0.666667
60 XGP 0.415094 0.666667
61 M1P 0.415094 0.666667
62 FK9 0.412698 0.704545
63 MAN MAN MAN 0.410959 0.916667
64 SER MAN 0.409836 0.688889
65 J7Z 0.406593 0.755556
66 GLC U8V 0.403226 0.918919
67 DR4 0.402985 0.785714
68 XNS 0.402985 0.785714
69 MAN BMA MAN MAN MAN MAN MAN 0.402439 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MMA MAN; Similar ligands found: 39
No: Ligand Similarity coefficient
1 ZEL MAN 0.9952
2 MAN MAN 0.9802
3 MSX MAN 0.9611
4 DMJ MAN 0.9508
5 BMA MAN 0.9487
6 MAN GLC 0.9474
7 MMA LDY 0.9408
8 MAN MNM 0.9387
9 TW7 GLC 0.9341
10 MAN G63 0.9335
11 Z5L MAN 0.9318
12 GLC GLC 0.9313
13 MAN MVL 0.9185
14 7D1 MAN 0.9175
15 MAN IFM 0.9169
16 BDF GLC 0.9121
17 GLC DMJ 0.9115
18 RZM 0.9105
19 FRU GLC 0.9078
20 DGO MAN 0.9074
21 GLC FRU 0.9053
22 BMA GLA 0.9051
23 GLF B8D 0.9034
24 BGC GLC 0.8988
25 GMH GMH 0.8971
26 GLC BGC 0.8942
27 GLC GLA 0.8908
28 GPM GLC 0.8865
29 XMM 0.8864
30 MA1 GLC 0.8854
31 GLC IFM 0.8854
32 RR7 GLC 0.8831
33 DTK 0.8806
34 DGO Z61 0.8788
35 NOJ GLC 0.8731
36 BGC GLA 0.8698
37 GLA GLC 0.8654
38 GAL FUC 0.8593
39 FRU FRU 0.8590
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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