Receptor
PDB id Resolution Class Description Source Keywords
4lov 1.5 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF FIMH IN COMPLEX WITH HEPTYLMANNOSIDE ESCHERICHIA COLI PILUS SUBUNIT IG FOLD CARBOHYDRATE BINDING PROTEIN
Ref.: STUDY OF THE STRUCTURAL AND DYNAMIC EFFECTS IN THE ADHESIN UPON ALPHA-D-HEPTYL MANNOSE BINDING. J.MED.CHEM. V. 57 1416 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KGM A:201;
Valid;
none;
Kd = 17.1 nM
278.342 C13 H26 O6 CCCCC...
NA A:203;
A:204;
A:205;
Part of Protein;
Invalid;
Part of Protein;
none;
none;
none;
submit data
22.99 Na [Na+]
GOL A:202;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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: KGM; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 B7G 1 1
2 KGM 1 1
3 BNG 0.976744 1
4 BOG 0.976744 1
5 HSJ 0.976744 1
6 HEX GLC 0.930233 0.975
7 BHG 0.930233 0.975
8 JZR 0.930233 0.975
9 AFO 0.863636 0.904762
10 DEG 0.777778 0.9
11 CQX 0.722222 0.97561
12 LMT 0.701754 0.952381
13 UMQ 0.701754 0.952381
14 DMU 0.701754 0.952381
15 LMU 0.701754 0.952381
16 XNS 0.62069 0.904762
17 DR4 0.62069 0.904762
18 FK9 0.618182 0.904762
19 J5B 0.54717 0.829268
20 EBQ 0.54717 0.829268
21 GLC NBU GAL GLA 0.532258 0.880952
22 BHE 0.530303 0.930233
23 L6T 0.52381 0.930233
24 OPM MAN MAN 0.514706 0.928571
25 BGL 0.508772 1
26 4YA 0.5 0.930233
27 HSH GLA FUC 0.5 0.930233
28 6UZ 0.492537 0.795455
29 AOG FUC 0.471429 0.769231
30 FEE 0.467532 0.754717
31 RGG 0.462963 0.731707
32 GM3 0.460526 0.769231
33 BGC 5VQ GAL GLA 0.460317 0.833333
34 MA4 0.452055 0.833333
35 AMG 0.44898 0.756098
36 MMA 0.44898 0.756098
37 GYP 0.44898 0.756098
38 MBG 0.44898 0.756098
39 0SH 0.448718 0.754717
40 PBS 0.448718 0.754717
41 F61 0.448718 0.754717
42 AGH 0.448718 0.754717
43 MMA MAN 0.448276 0.744186
44 DA8 0.444444 0.930233
45 AIG FUC 0.442857 0.769231
46 10M 0.442857 0.888889
47 HTG 0.440678 0.883721
48 CM5 0.438356 0.833333
49 SOG 0.433333 0.883721
50 MK0 0.426667 0.784314
51 U2D GLC 0.422535 0.930233
52 03F 0.421687 0.740741
53 GLC EDO GLC 0.419355 0.744186
54 AD7 0.418919 0.769231
55 BGC GLC GLC GLC GLC GLC 0.416667 0.738095
56 BGC GLC GLC GLC GLC 0.416667 0.738095
57 GAL SPH NER 0.416667 0.754717
58 BHG FUC 0.416667 0.930233
59 1O2 0.409639 0.909091
60 3TF 0.404762 0.909091
61 DGD 0.404762 0.888889
62 JLS 0.402299 0.740741
Similar Ligands (3D)
Ligand no: 1; Ligand: KGM; Similar ligands found: 5
No: Ligand Similarity coefficient
1 FVQ 0.9176
2 HNV 0.9017
3 HNW 0.8920
4 BWG 0.8844
5 3X8 0.8686
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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