Receptor
PDB id Resolution Class Description Source Keywords
1TR7 2.1 Å NON-ENZYME: SIGNAL_HORMONE FIMH ADHESIN RECEPTOR BINDING DOMAIN FROM UROPATHOGENIC E. C ESCHERICHIA COLI TYPE-1 PILI ADHESION URINARY TRACT INFECTIONS UROPATHOGENCOLI CARBOHYDRATE BINDING CELL ADHESION
Ref.: RECEPTOR BINDING STUDIES DISCLOSE A NOVEL CLASS OF HIGH-AFFINITY INHIBITORS OF THE ESCHERICHIA COLI FI ADHESIN MOL.MICROBIOL. V. 55 441 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAC A:1200;
Invalid;
none;
submit data
136.989 C2 H6 As O2 C[As]...
DEG A:501;
B:502;
Valid;
Valid;
none;
none;
Kd = 0.15 uM
236.262 C10 H20 O6 CCCCO...
MPD A:2692;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
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: DEG; Similar ligands found: 65
No: Ligand ECFP6 Tc MDL keys Tc
1 DEG 1 1
2 BHG 0.795455 0.923077
3 JZR 0.795455 0.923077
4 GLC HEX 0.795455 0.923077
5 HEX GLC 0.795455 0.923077
6 B7G 0.777778 0.9
7 KGM 0.777778 0.9
8 BNG 0.76087 0.9
9 HSJ 0.76087 0.9
10 BOG 0.76087 0.9
11 FK9 0.666667 0.853659
12 AFO 0.659574 0.809524
13 GLA GAL GLC NBU 0.654545 0.923077
14 EBG 0.56 0.775
15 EBQ 0.56 0.775
16 XNS 0.551724 0.809524
17 DR4 0.551724 0.809524
18 UMQ 0.55 0.857143
19 LMT 0.55 0.857143
20 DMU 0.55 0.857143
21 LMU 0.55 0.857143
22 OPM MAN MAN 0.5 0.878049
23 RGG 0.5 0.810811
24 GLA GAL BGC 5VQ 0.491525 0.871795
25 MMA 0.488889 0.837838
26 GYP 0.488889 0.837838
27 AMG 0.488889 0.837838
28 MBG 0.488889 0.837838
29 MAN MMA 0.481481 0.775
30 TRE 0.466667 0.769231
31 BMA GLA 0.462963 0.769231
32 BGC GLA 0.462963 0.769231
33 LAK 0.462963 0.769231
34 GLA GLC 0.462963 0.769231
35 GLA BMA 0.462963 0.769231
36 MLB 0.462963 0.769231
37 GAL GAL 0.462963 0.769231
38 GLA BGC 0.462963 0.769231
39 MAN BMA 0.462963 0.769231
40 MAL EDO 0.448276 0.775
41 GLC GLC GLC 0.446429 0.769231
42 SER MAN 0.446429 0.681818
43 GLC GLC GLC GLC GLC BGC 0.446429 0.769231
44 GLC GLC GLC GLC BGC 0.446429 0.769231
45 MAN MAN MAN 0.446429 0.769231
46 6UZ 0.432836 0.744186
47 GLA EGA 0.431034 0.820513
48 M1P 0.42 0.617021
49 G1P 0.42 0.617021
50 GL1 0.42 0.617021
51 XGP 0.42 0.617021
52 BHG FUC 0.41791 0.837209
53 FUC BHG 0.41791 0.837209
54 4YA 0.41791 0.837209
55 FEE 0.415584 0.679245
56 WZ2 0.411765 0.72093
57 BGB 0.410959 0.837209
58 NOJ BGC 0.409836 0.612245
59 DMJ MAN 0.409836 0.612245
60 BHE 0.405797 0.837209
61 IFM MAN 0.403226 0.625
62 CM5 0.402778 0.780488
63 GLA MBG 0.4 0.775
64 HNV 0.4 0.72093
65 MAN MMA MAN 0.4 0.775
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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