Receptor
PDB id Resolution Class Description Source Keywords
4AVI 2.4 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF THE FIMH LECTIN DOMAIN IN THE TRIGONAL SPACE GROUP, IN COMPLEX WITH A METHYL ESTER OCTYL ALPHA-D- M ANNOSIDE AT 2.4 A RESOLUTION ESCHERICHIA COLI CELL ADHESION BACTERIAL ADHESIN TYPE 1 FIMBRIAE URINARY TINFECTION VARIABLE IMMUNOGLOBULIN FOLD
Ref.: THE TYROSINE GATE AS A POTENTIAL ENTROPIC LEVER IN RECEPTOR-BINDING SITE OF THE BACTERIAL ADHESIN FIMH BIOCHEMISTRY V. 51 4790 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:1160;
B:1159;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
SO4 A:1159;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
XNS A:201;
B:201;
Valid;
Valid;
none;
none;
Kd = 23.6 nM
350.405 C16 H30 O8 COC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CSS 1.07 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF FIMH IN COMPLEX WITH A SULFONAMIDE BIPH D-MANNOSIDE ESCHERICHIA COLI K-12 SUGAR BINDING PROTEIN FIMH ANTAGONISTS TYPE I PILI UTI UADHESIN
Ref.: FIMH ANTAGONISTS: BIOISOSTERES TO IMPROVE THE IN VI IN VIVO PK/PD PROFILE. J.MED.CHEM. V. 58 2221 2015
Members (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 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 196 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 171 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: XNS; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 XNS 1 1
2 DR4 1 1
3 HSJ 0.637931 0.904762
4 BOG 0.637931 0.904762
5 BNG 0.637931 0.904762
6 B7G 0.62069 0.904762
7 KGM 0.62069 0.904762
8 GLC HEX 0.603448 0.880952
9 JZR 0.603448 0.880952
10 HEX GLC 0.603448 0.880952
11 BHG 0.603448 0.880952
12 AFO 0.559322 0.818182
13 DEG 0.551724 0.809524
14 FUC GAL NAG NON FUC 0.505618 0.727273
15 DMU 0.486111 0.863636
16 UMQ 0.486111 0.863636
17 LMT 0.486111 0.863636
18 LMU 0.486111 0.863636
19 FK9 0.477612 0.818182
20 6UZ 0.447368 0.795455
21 EBQ 0.4375 0.785714
22 EBG 0.4375 0.785714
23 FEE 0.430233 0.722222
24 1O2 0.426966 0.866667
25 GM3 0.423529 0.735849
26 DGD 0.422222 0.847826
27 3TF 0.422222 0.866667
28 GLA GAL GLC NBU 0.418919 0.795455
29 SER MAN 0.41791 0.659574
30 MA4 0.414634 0.833333
31 AGH 0.413793 0.722222
32 0SH 0.413793 0.722222
33 PBS 0.413793 0.722222
34 BGB 0.409639 0.844444
35 03F 0.406593 0.709091
36 BHE 0.405063 0.844444
37 MAN MMA 0.402985 0.785714
38 CM5 0.402439 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CSS; Ligand: CWX; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 4css.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BY9 SIN 0.0168 0.4174 2.45399
2 5FRE SIA GAL 0.006603 0.44354 3.06748
3 1PVC ILE SER GLU VAL 0.02946 0.40965 3.06748
4 2P0D I3P 0.01146 0.42502 3.10078
5 3HQP OXL 0.01793 0.4106 3.68098
6 3DTU DXC 0.02616 0.41309 4.29448
7 3X01 AMP 0.02821 0.40683 4.29448
8 4JX1 CAH 0.02305 0.40204 6.74847
9 4WVW SLT 0.008658 0.41581 14.5833
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