Receptor
PDB id Resolution Class Description Source Keywords
4AUJ 1.53 Å NON-ENZYME: SIGNAL_HORMONE FIMH LECTIN DOMAIN CO-CRYSTAL WITH A ALPHA-D-MANNOSIDE O-LIN PARA HYDROXYPROPARGYL 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
HNW A:201;
Valid;
none;
Kd = 18.3 nM
310.299 C15 H18 O7 c1cc(...
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: HNW; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 HNW 1 1
2 GAT 0.607143 0.767442
3 56N 0.589286 0.916667
4 3X8 0.57377 0.868421
5 GAL PHB 0.566667 0.891892
6 PNG 0.548387 0.611111
7 PNA 0.548387 0.611111
8 147 0.548387 0.611111
9 MBE 0.548387 0.611111
10 GLA NPO 0.548387 0.611111
11 NBZ GLA 0.548387 0.611111
12 PNW 0.548387 0.611111
13 HNV 0.545455 0.947368
14 EJN 0.515152 0.767442
15 FYZ 0.458333 0.921053
16 GAA 0.449275 0.6
17 GLA BEZ 0.449275 0.868421
18 NGB 0.434211 0.618182
19 ZZ1 GAL 0.426667 0.790698
20 CWK 0.421053 0.717391
21 7KP 0.418919 0.918919
22 SA0 0.41791 0.918919
23 04G GAL 0.415584 0.702128
24 NPJ 0.415584 0.618182
25 FVQ 0.405405 0.875
26 RCB 0.405063 0.618182
Similar Ligands (3D)
Ligand no: 1; Ligand: HNW; Similar ligands found: 2
No: Ligand Similarity coefficient
1 BWG 0.8936
2 KGM 0.8920
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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