Receptor
PDB id Resolution Class Description Source Keywords
4X50 2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF FIMH IN COMPLEX WITH BIPHENYL ALPHA-D- MANNOPYRANOSIDE ESCHERICHIA COLI K-12 SUGAR BINDING PROTEIN BACTERIAL ADHESIN PILUS UPEC ANTAGCOMPLEX
Ref.: THE TYROSINE GATE OF THE BACTERIAL LECTIN FIMH: A CONFORMATIONAL ANALYSIS BY NMR SPECTROSCOPY AND X-R CRYSTALLOGRAPHY. CHEMBIOCHEM V. 16 1235 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3X8 B:301;
A:301;
Valid;
Valid;
none;
none;
Kd = 17.7 nM
332.348 C18 H20 O6 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XO8 1.7 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE FIMH LECTIN DOMAIN FROM E.COLI K12 WITH HEPTYL ALPHA-D-MANNOPYRANNOSIDE ESCHERICHIA COLI K-12 TYPE I PILUS CELL ADHESION LECTIN UPEC BACTERIAL ADHESINMANNOSE UTI CATCH BOND
Ref.: CATCH-BOND MECHANISM OF THE BACTERIAL ADHESIN FIMH. NAT COMMUN V. 7 10738 2016
Members (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 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 4X5P Kd = 6.2 nM 3XJ C20 H20 Cl N O9 c1cc(ccc1C....
17 4AVH Kd = 59.5 nM FK9 C12 H24 O6 S CCCSCCCO[C....
18 4XO8 Kd = 1.1 nM KGM C13 H26 O6 CCCCCCCO[C....
19 4X5R Kd = 14 nM 3XO C21 H26 Cl N3 O8 CN1CCN(CC1....
20 5AAL - 8L8 C21 H24 O5 c1ccc(cc1)....
21 4AV5 Kd = 61 nM FYZ C21 H22 O6 c1ccc(cc1)....
22 2VCO Kd = 20 nM MAN MAN NAG MAN NAG n/a n/a
23 4X5Q - 3XN C20 H20 N2 O8 c1cc(ccc1n....
24 5F2F - 5U7 C23 H28 N2 O8 Cc1cc(ccc1....
25 4CST Kd = 1.3 nM CWK C19 H18 Cl N O6 c1cc(ccc1C....
26 3ZL2 - BWG C11 H16 N2 O6 S CC(=O)c1cn....
27 1TR7 Kd = 0.15 uM DEG C10 H20 O6 CCCCO[C@@H....
28 4AVJ Kd = 36.5 nM J73 C17 H23 N3 O7 c1cc(ccc1C....
29 4AUJ Kd = 18.3 nM HNW C15 H18 O7 c1cc(ccc1C....
30 4X50 Kd = 17.7 nM 3X8 C18 H20 O6 c1ccc(cc1)....
31 4XOC Kd = 3 nM KGM C13 H26 O6 CCCCCCCO[C....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 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 4X5P Kd = 6.2 nM 3XJ C20 H20 Cl N O9 c1cc(ccc1C....
17 4AVH Kd = 59.5 nM FK9 C12 H24 O6 S CCCSCCCO[C....
18 4XO8 Kd = 1.1 nM KGM C13 H26 O6 CCCCCCCO[C....
19 4X5R Kd = 14 nM 3XO C21 H26 Cl N3 O8 CN1CCN(CC1....
20 5AAL - 8L8 C21 H24 O5 c1ccc(cc1)....
21 4AV5 Kd = 61 nM FYZ C21 H22 O6 c1ccc(cc1)....
22 2VCO Kd = 20 nM MAN MAN NAG MAN NAG n/a n/a
23 4X5Q - 3XN C20 H20 N2 O8 c1cc(ccc1n....
24 5F2F - 5U7 C23 H28 N2 O8 Cc1cc(ccc1....
25 4CST Kd = 1.3 nM CWK C19 H18 Cl N O6 c1cc(ccc1C....
26 3ZL2 - BWG C11 H16 N2 O6 S CC(=O)c1cn....
27 1TR7 Kd = 0.15 uM DEG C10 H20 O6 CCCCO[C@@H....
28 4AVJ Kd = 36.5 nM J73 C17 H23 N3 O7 c1cc(ccc1C....
29 4AUJ Kd = 18.3 nM HNW C15 H18 O7 c1cc(ccc1C....
30 4X50 Kd = 17.7 nM 3X8 C18 H20 O6 c1ccc(cc1)....
31 4XOC Kd = 3 nM KGM C13 H26 O6 CCCCCCCO[C....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 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 4X5P Kd = 6.2 nM 3XJ C20 H20 Cl N O9 c1cc(ccc1C....
17 4AVH Kd = 59.5 nM FK9 C12 H24 O6 S CCCSCCCO[C....
18 4XO8 Kd = 1.1 nM KGM C13 H26 O6 CCCCCCCO[C....
19 4X5R Kd = 14 nM 3XO C21 H26 Cl N3 O8 CN1CCN(CC1....
20 5AAL - 8L8 C21 H24 O5 c1ccc(cc1)....
21 4AV5 Kd = 61 nM FYZ C21 H22 O6 c1ccc(cc1)....
22 2VCO Kd = 20 nM MAN MAN NAG MAN NAG n/a n/a
23 4X5Q - 3XN C20 H20 N2 O8 c1cc(ccc1n....
24 5F2F - 5U7 C23 H28 N2 O8 Cc1cc(ccc1....
25 4CST Kd = 1.3 nM CWK C19 H18 Cl N O6 c1cc(ccc1C....
26 3ZL2 - BWG C11 H16 N2 O6 S CC(=O)c1cn....
27 1TR7 Kd = 0.15 uM DEG C10 H20 O6 CCCCO[C@@H....
28 4AVJ Kd = 36.5 nM J73 C17 H23 N3 O7 c1cc(ccc1C....
29 4AUJ Kd = 18.3 nM HNW C15 H18 O7 c1cc(ccc1C....
30 4X50 Kd = 17.7 nM 3X8 C18 H20 O6 c1ccc(cc1)....
31 4XOC Kd = 3 nM KGM C13 H26 O6 CCCCCCCO[C....
32 5LNE Kd = 17.43 uM A2G GAL n/a n/a
33 5AB1 ic50 = 3.8 uM BCD TA5 HP6 MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3X8; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 3X8 1 1
2 56N 0.74 0.942857
3 GAT 0.62963 0.785714
4 GAL PHB 0.586207 0.916667
5 HNW 0.57377 0.868421
6 PNW 0.566667 0.622642
7 MBE 0.566667 0.622642
8 147 0.566667 0.622642
9 GAL NPO 0.566667 0.622642
10 PNG 0.566667 0.622642
11 NBZ GLA 0.566667 0.622642
12 PNA 0.566667 0.622642
13 FYZ 0.537313 0.894737
14 GLA BEZ 0.507692 0.891892
15 GAA 0.507692 0.611111
16 26M 0.486111 0.693878
17 AI1 0.454545 0.755556
18 NGB 0.445946 0.6
19 NPJ 0.445946 0.6
20 145 0.441176 0.6
21 ZZ1 GAL 0.438356 0.767442
22 ZZ1 GLA 0.438356 0.767442
23 RCB 0.434211 0.6
24 CWK 0.432432 0.813953
25 MHD GAL 0.430556 0.62963
26 7KP 0.430556 0.944444
27 8L8 0.428571 0.864865
28 04G GAL 0.426667 0.755556
29 DZN 0.425 0.833333
30 VNY 0.422535 0.820513
31 MBG 0.407407 0.763158
32 GYP 0.407407 0.763158
33 AMG 0.407407 0.763158
34 MMA 0.407407 0.763158
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XO8; Ligand: KGM; 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: 4xo8.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4XO8; Ligand: KGM; 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: 4xo8.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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