Receptor
PDB id Resolution Class Description Source Keywords
4ATT 1.25 Å NON-ENZYME: SIGNAL_HORMONE FIMH LECTIN DOMAIN CO-CRYSTAL WITH A ALPHA-D-MANNOSIDE O-LIN PROPYNYL PARA METHOXY PHENYL ESCHERICHIA COLI SUGAR BINDING PROTEIN FIMBRIAE VARIABLE IMMUNOGLOBULIN FOLURINARY TRACT INFECTION
Ref.: VALIDATION OF REACTIVITY DESCRIPTORS TO ASSESS THE STACKING WITHIN THE TYROSINE GATE OF FIMH. ACS MED.CHEM.LETT. V. 4 1085 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HNV A:201;
Valid;
none;
Kd = 104.6 nM
324.326 C16 H20 O7 COc1c...
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: HNV; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 HNV 1 1
2 FYZ 0.676923 0.875
3 FVQ 0.588235 0.833333
4 HNW 0.545455 0.947368
5 MMA MAN 0.41791 0.825
6 AMG 0.413793 0.842105
7 GYP 0.413793 0.842105
8 MBG 0.413793 0.842105
9 MMA 0.413793 0.842105
10 GAT 0.402985 0.733333
11 DEG 0.4 0.72093
12 GAL PHB 0.4 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: HNV; Similar ligands found: 2
No: Ligand Similarity coefficient
1 KGM 0.9017
2 VNY 0.8971
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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