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Receptor
PDB id Resolution Class Description Source Keywords
3LPF 2.26 Å EC: 3.2.1.31 STRUCTURE OF E. COLI BETA-GLUCURONIDASE BOUND WITH A NOVEL, INHIBITOR 1-((6,7-DIMETHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)M( 2-HYDROXYETHYL)-3-(3-METHOXYPHENYL)THIOUREA ESCHERICHIA COLI ALPHA/BETA BARREL SUGAR-BINDING DOMAIN BETA-SANDWICH DOMAIGLYCOSYL HYDROLASE BETA-GLUCURONIDASE INHIBITOR GLYCOSIDAHYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ALLEVIATING CANCER DRUG TOXICITY BY INHIBITING A BA ENZYME. SCIENCE V. 330 831 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
Z77 A:604;
B:604;
Valid;
Valid;
none;
none;
ic50 = 369 nM
411.517 C22 H25 N3 O3 S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LPF 2.26 Å EC: 3.2.1.31 STRUCTURE OF E. COLI BETA-GLUCURONIDASE BOUND WITH A NOVEL, INHIBITOR 1-((6,7-DIMETHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)M( 2-HYDROXYETHYL)-3-(3-METHOXYPHENYL)THIOUREA ESCHERICHIA COLI ALPHA/BETA BARREL SUGAR-BINDING DOMAIN BETA-SANDWICH DOMAIGLYCOSYL HYDROLASE BETA-GLUCURONIDASE INHIBITOR GLYCOSIDAHYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ALLEVIATING CANCER DRUG TOXICITY BY INHIBITING A BA ENZYME. SCIENCE V. 330 831 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3K4D ic50 = 586 nM EVA C6 H9 N O6 [C@@H]1([C....
2 5CZK Ki = 1.9 uM 57Z C21 H23 N3 O3 S Cc1cc(c2c(....
3 3LPF ic50 = 369 nM Z77 C22 H25 N3 O3 S Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3K4D ic50 = 586 nM EVA C6 H9 N O6 [C@@H]1([C....
2 5CZK Ki = 1.9 uM 57Z C21 H23 N3 O3 S Cc1cc(c2c(....
3 3LPF ic50 = 369 nM Z77 C22 H25 N3 O3 S Cc1cc2c(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3K4D ic50 = 586 nM EVA C6 H9 N O6 [C@@H]1([C....
2 5CZK Ki = 1.9 uM 57Z C21 H23 N3 O3 S Cc1cc(c2c(....
3 3LPF ic50 = 369 nM Z77 C22 H25 N3 O3 S Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: Z77; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 Z77 1 1
2 57Z 0.415094 0.970149
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LPF; Ligand: Z77; Similar sites found with APoc: 78
This union binding pocket(no: 1) in the query (biounit: 3lpf.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4FFG 0U8 1.21951
2 4IPN 1FT 1.43737
3 3ZMR GLO BGC BGC XYS BGC XYS XYS 1.47368
4 1PX8 XYP 1.6
5 4E8C GAL 1.84874
6 2QLX RM4 1.85185
7 4NPL AKG 2
8 4UCF GLA 2.14876
9 3TTY GLA 2.31405
10 5OA6 9PT 2.34234
11 5GNX BGC 2.35546
12 4DA5 0H7 2.407
13 3ZQ9 NOY BGC 2.48092
14 4EK7 BGC 2.53411
15 5NBP BGC BGC BGC 2.57353
16 3CQD ATP 2.589
17 2WXD E18 2.59481
18 5YIF 8VR 2.73684
19 5H4R CTT 2.77778
20 4JIE BMA 2.7833
21 1B09 PC 2.91262
22 1KWK GAL 2.97521
23 2VRQ XYP XYP AHR 3.02419
24 3GNP SOG 3.07377
25 4UOZ GLA 3.1405
26 3II1 BGC 3.36449
27 3PTQ NFG 3.36634
28 3CMJ SRT 3.44086
29 3JZ0 CLY 3.48432
30 1W6P NDG GAL 3.73134
31 1W6M GAL 3.73134
32 1GZW GAL BGC 3.73134
33 1W6O LAT 3.73134
34 3OYW TDG 3.73134
35 4M82 NGB 3.7594
36 1XC6 GAL 3.80165
37 2CET PGI 3.84615
38 4YHG CT3 3.85604
39 2E40 LGC 3.87097
40 1SWG BTN 3.90625
41 4YZT BGC BGC BGC BGC 4.10448
42 5MGD GLC GAL GAL 4.13223
43 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 4.14508
44 1V08 NTZ 4.29688
45 5HZ9 5M8 4.44444
46 3EW2 BTN 4.44444
47 5CQG 55C 4.69799
48 3SUT OAN 4.7619
49 2JEQ GAL BGC BGC BGC XYS BGC XYS 5.06329
50 2J1E NDG GAL 5.33333
51 1KAR HSM 5.52995
52 1KAH HIS 5.52995
53 4PTX BGC 5.53097
54 4PBG BGP 5.55556
55 5OKG BG6 5.7732
56 5OKG XYT 5.7732
57 2CER PGI 7.56646
58 5HSS 64Z 7.81671
59 3AI0 PNW 8.00821
60 5AYI BGC 8.09628
61 4D1J DGJ 8.14815
62 6GL0 GLC BGC BGC 8.1571
63 3AYS CT3 8.24468
64 4WTR BGC BGC 8.38926
65 6I6R H62 8.76033
66 6I6X H6B 8.76033
67 2O9R TCB 8.84956
68 1DZK PRZ 9.55414
69 4LYQ MAN BMA BMA 10.245
70 1NP0 NGT 10.3448
71 6HDT BTN 10.5263
72 3OGV PTQ 10.7438
73 3UG4 AHR 12.3016
74 2VOT NHV 13.2231
75 1CEN BGC BGC 16.6181
76 3RJY GLC 17.8125
77 4CU7 GIF 35.5372
78 6D50 GCB 44.6281
Pocket No.: 2; Query (leader) PDB : 3LPF; Ligand: Z77; 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: 3lpf.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3LPF; Ligand: Z77; Similar sites found with APoc: 21
This union binding pocket(no: 3) in the query (biounit: 3lpf.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4AZC NGW 1.58371
2 4AMW 5DI 1.81818
3 4ARE FLC 2.64463
4 6B9T 2HE 3.28228
5 5AYC BGC BMA 3.36788
6 4LIT AKG 3.4398
7 4C01 QY9 3.5461
8 3G3R ANP 3.72881
9 1A78 TDG 3.73134
10 3UWV 2PG 3.83142
11 4MUS LY0 4.2654
12 6CI9 F3V 4.6332
13 4MUQ LY0 5.09804
14 4KTP BGC 5.45455
15 5CHR 4NC 5.83942
16 2ZFZ ARG 6.32911
17 1TUV VK3 7.01754
18 1SLT NDG GAL 7.46269
19 5BXA MAN 9.13461
20 5TVM PUT 10.5882
21 3M94 M7M 12.1693
Pocket No.: 4; Query (leader) PDB : 3LPF; Ligand: Z77; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3lpf.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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