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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 O(CCC...
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 1443 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 1205 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 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: 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 with APoc: 109
This union binding pocket(no: 1) in the query (biounit: 5ab1.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3AMN CBK 1.13208
2 3AMN CBI 1.13208
3 5K8S CMP 1.35135
4 5MQ5 ASP 2
5 3E9I XAH 2
6 5CX6 CDP 2
7 5ZCT ANP 2
8 6C4A PYR 2
9 1XG4 ICT 2.0339
10 3VRV YSD 2.21402
11 1JCM 137 2.3166
12 4J36 FAD 2.33333
13 4J36 1HR 2.33333
14 2B4R AES 2.33333
15 5M4Q PRO 2.33333
16 2B4R NAD 2.33333
17 1SU2 ATP 2.51572
18 4JE7 BB2 2.53807
19 4CS4 ANP 2.55474
20 3ZOD HQE 2.6178
21 3ZOD FMN 2.6178
22 2IV2 2MD 2.66667
23 3LVW GSH 2.66667
24 3VRY B43 2.66667
25 2ZOF BES 2.66667
26 4FE2 AIR 2.7451
27 1I0S FMN 2.95858
28 1I0S NAP 2.95858
29 3ZXR IQ1 3
30 3ZXR P3S 3
31 2H3H BGC 3
32 3WDM ADN 3.06513
33 4Z0H NAD 3.33333
34 1P4A PCP 3.50877
35 5LYH 7B8 3.62694
36 2E7Z MGD 3.66667
37 2XIQ MLC 3.66667
38 5KY3 GFB 3.66667
39 3CIF NAD 3.66667
40 3CIF G3H 3.66667
41 3U2U UDP 3.80228
42 4RFR RHN 3.94089
43 4FL3 ANP 4
44 1DSS NAD 4
45 5UIU 8CG 4
46 6FA4 D1W 4.04624
47 3FW3 ETS 4.13534
48 1U0A BGC BGC BGC BGC 4.20561
49 1GSA ADP 4.33333
50 4Q3R XA2 4.33333
51 4Q3S X7A 4.33333
52 2VYN NAD 4.33333
53 1J0X NAD 4.33333
54 6A63 LAT 4.34783
55 3PPM JG1 4.66667
56 3H9E NAD 4.66667
57 3V1Y NAD 4.66667
58 3MMR ABH 4.84262
59 3I8T LBT 4.87805
60 5BWD FUM 5
61 1D3V ABH 5
62 3S43 478 5.05051
63 4YGF AZM 5.12821
64 1REQ DCA 5.33333
65 3OZ2 OZ2 5.33333
66 1W85 TDP 5.33333
67 3DVA TPW 5.33333
68 3FSM 2NC 5.41872
69 3JQ9 NAP 5.55556
70 1E1O LYS 5.66667
71 4ZWP M44 5.66667
72 3OU2 SAH 5.9633
73 5KBF CMP 6
74 3EYA FAD 6
75 2ZX7 ZX7 6.33333
76 5NLD LBT 6.47482
77 1N62 MCN 6.66667
78 6F92 MVL 6.66667
79 5BNW 12V 6.66667
80 2D37 NAD 6.81818
81 2D37 FMN 6.81818
82 4PIV NDP 7
83 4BJ8 BTN 7.14286
84 5YSI NCA 7.23684
85 1BAI 0Q4 7.25806
86 2V73 SIA 7.32984
87 2QQF A1R 7.33333
88 1TT8 PHB 8.53659
89 3L24 GOA 8.70406
90 5N0L ILE 8.80503
91 6BYF CIT 8.82353
92 2AEB ABH 9
93 1QIN GIP 9.28962
94 2Q4W FAD 10
95 5FBN 5WF 10.7011
96 1N5S ADL 10.7143
97 4YHQ G10 11.1111
98 3MWS 017 11.1111
99 1WBI BTN 11.6279
100 5T2Z 017 12.1212
101 2IVF MD1 12.1495
102 1SNN 5RP 12.3348
103 1G8K MGD 13.5338
104 5FRE SIA GAL 14.433
105 3ZZQ TRP 15.3846
106 1GT4 UNA 15.7233
107 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 17.1271
108 4P6C RES 19.7479
109 5ML3 DL3 23.4899
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