Receptor
PDB id Resolution Class Description Source Keywords
5AB1 1.96 Å NON-ENZYME: OTHER COMPLEX OF THE FIMH LECTIN WITH A BETA-CYCLODEXTRIN C-LINKED D-MANNOSIDE IN COCRYSTALLIZED ORTHORHOMBIC CRYSTALS AT 2.00R ESOLUTION ESCHERICHIA COLI CELL ADHESION BACTERIAL ADHESIN TYPE 1 FIMBRIAE URINARY TINFECTION VARIABLE IMMUNOGLOBULIN FOLD
Ref.: THE ANTI-ADHESIVE STRATEGY IN CROHN'S DISEASE: ORAL ACTIVE MANNOSIDES TO DECOLONIZE PATHOGENIC ESCHERIC FROM THE GUT. CHEMBIOCHEM V. 17 936 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BCD TA5 HP6 MAN A:501;
B:501;
Valid;
Valid;
none;
none;
ic50 = 3.8 uM
1492.39 n/a O1C2O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AB1 1.96 Å NON-ENZYME: OTHER COMPLEX OF THE FIMH LECTIN WITH A BETA-CYCLODEXTRIN C-LINKED D-MANNOSIDE IN COCRYSTALLIZED ORTHORHOMBIC CRYSTALS AT 2.00R ESOLUTION ESCHERICHIA COLI CELL ADHESION BACTERIAL ADHESIN TYPE 1 FIMBRIAE URINARY TINFECTION VARIABLE IMMUNOGLOBULIN FOLD
Ref.: THE ANTI-ADHESIVE STRATEGY IN CROHN'S DISEASE: ORAL ACTIVE MANNOSIDES TO DECOLONIZE PATHOGENIC ESCHERIC FROM THE GUT. CHEMBIOCHEM V. 17 936 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5AB1 ic50 = 3.8 uM BCD TA5 HP6 MAN n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5AB1 ic50 = 3.8 uM BCD TA5 HP6 MAN n/a n/a
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: BCD TA5 HP6 MAN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BCD TA5 HP6 MAN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AB1; Ligand: BCD TA5 HP6 MAN; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 5ab1.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CX6 CDP 0.00724 0.41095 2
2 1XG4 ICT 0.02818 0.40051 2.0339
3 3VRV YSD 0.04271 0.41785 2.21402
4 2B4R NAD 0.03565 0.41219 2.33333
5 2B4R AES 0.03567 0.41093 2.33333
6 4JE7 BB2 0.02264 0.40306 2.53807
7 2XIQ MLC 0.0261 0.41507 3.66667
8 5KY3 GFB 0.01865 0.41151 3.66667
9 3CIF NAD 0.03679 0.40852 3.66667
10 3CIF G3H 0.04955 0.40584 3.66667
11 3U2U UDP 0.02748 0.41437 3.80228
12 4RFR RHN 0.01824 0.40571 3.94089
13 5UIU 8CG 0.03891 0.40219 4
14 1U0A BGC BGC BGC BGC 0.01799 0.40297 4.20561
15 1W85 TDP 0.02603 0.40467 5.33333
16 3JQ9 NAP 0.0456 0.40114 5.55556
17 5KBF CMP 0.01317 0.40644 6
18 1N62 MCN 0.03521 0.41104 6.66667
19 5BNW 12V 0.0484 0.40448 6.66667
20 2V73 SIA 0.001562 0.44819 7.32984
21 2QQF A1R 0.03287 0.40705 7.33333
22 3L24 GOA 0.002554 0.43628 8.70406
23 5FBN 5WF 0.04213 0.40621 10.7011
24 3MWS 017 0.04333 0.40282 11.1111
25 2IVF MD1 0.02434 0.42151 12.1495
26 5FRE SIA GAL 0.001804 0.44628 14.433
27 5ML3 DL3 0.01782 0.43063 23.4899
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