Receptor
PDB id Resolution Class Description Source Keywords
1bb6 2 Å EC: 3.2.1.17 LYSOZYME COMPLEX WITH 4-METHYL-UMBELLIFERYL CHITOTRIOSE ONCORHYNCHUS MYKISS HYDROLASE N-ACETYL-MURAMIDASE UMBELLIFERONE GLYCOSIDES
Ref.: STRUCTURAL STUDIES ON THE BINDING OF 4-METHYLUMBELL GLYCOSIDES OF CHITIN TO RAINBOW TROUT LYSOZYME. ACTA CRYSTALLOGR.,SECT.D V. 55 60 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UMG A:130;
 Valid;
 none;
 Ka = 500000 M^-1
785.746 C34 H47 N3 O18 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BB6 2 Å EC: 3.2.1.17 LYSOZYME COMPLEX WITH 4-METHYL-UMBELLIFERYL CHITOTRIOSE ONCORHYNCHUS MYKISS HYDROLASE N-ACETYL-MURAMIDASE UMBELLIFERONE GLYCOSIDES
Ref.: STRUCTURAL STUDIES ON THE BINDING OF 4-METHYLUMBELL GLYCOSIDES OF CHITIN TO RAINBOW TROUT LYSOZYME. ACTA CRYSTALLOGR.,SECT.D V. 55 60 1999
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 1LMP - NDG NAG NAG n/a n/a
2 1BB6 Ka = 500000 M^-1 UMG C34 H47 N3 O18 CC1=CC(=O)....
3 1LMO - NAG NAG n/a n/a
4 1BB7 Ka = 15000 M^-1 GUM C26 H34 N2 O13 CC1=CC(=O)....
5 1LMQ - NDG NAG NAG NAG n/a n/a
6 1LMC - BUL C16 H29 N3 O14 S2 CC(=O)N[C@....
70% Homology Family (67)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4Z46 - CPT Cl2 H6 N2 Pt [NH3][Pt](....
2 4YEO - CPT Cl2 H6 N2 Pt [NH3][Pt](....
3 6WRM - U8G C14 H23 N3 O4 Rh CC(C)(C)OC....
4 1AT5 Kd = 0.0000666 M NAG NAG NAG n/a n/a
5 4OWA - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
6 1LZY - NDG NAG n/a n/a
7 3A3Q - NAG NAG NAG n/a n/a
8 4HP0 Kd = 0.76 uM NAG NOJ NAG NAG n/a n/a
9 6BO1 - E3D C9 H10 Cl2 N2 Ru Cn1c2ccccc....
10 6SYD - LYE C19 H10 Br4 O5 S c1ccc(c(c1....
11 6QEA - J9H C17 H18 N3 Pt Cc1ccc2ccc....
12 6GOH - F7T C15 H15 Cl2 N3 O3 Pt S c1ccc2c(c1....
13 1HEW Kd = 10 uM NAG NAG NAG n/a n/a
14 6QNB - NAG NAG NAG n/a n/a
15 3QE8 - REI C6 H6 N2 O4 Re C1=C[N](=C....
16 4XN6 - BAM C7 H9 N2 c1ccc(cc1)....
17 1LZB Kd = 13 uM NAG NAG NAG n/a n/a
18 2H9K - MM6 C10 H20 N4 Ni C1CN2CCN3[....
19 4TUN - MVH C6 H12 N O5 P CC(=CC(=O)....
20 5NJP - NAG NAG NAG n/a n/a
21 4Z41 - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
22 1T3P - RU7 C10 H14 Cl2 Ru CC(C)C12=[....
23 5NJQ - NAG NAG NAG n/a n/a
24 1LZC - NAG NAG NAG NAG n/a n/a
25 4HPI Kd = 14.2 uM NAG NOJ NAG n/a n/a
26 2H9J - MM5 C28 H48 N8 Ni2 c1cc(ccc1C....
27 6TVL - NYN C8 H16 N2 Ru S3 C1C[N-][Ru....
28 4XEN - NAG NAG NAG NAG n/a n/a
29 1UIB - NAG NAG NAG n/a n/a
30 6SYE - LYE C19 H10 Br4 O5 S c1ccc(c(c1....
31 6RNB - NAG NAG NAG n/a n/a
32 5NJR - NAG NAG NAG n/a n/a
33 4ZEE Kd = 1.51 mM 1PT C6 H14 N2 Pt C1CC[C@@H]....
34 4PRQ - T3Y C28 H24 O16 S4 c1c(cc2c(c....
35 3TXJ - NAG C8 H15 N O6 CC(=O)N[C@....
36 1JEF - NAG NAG NAG n/a n/a
37 1YIK - MM1 C10 H24 Cu N4 C1C[N@@H]2....
38 1LZG Kd = 0.14 mM NAG NAG n/a n/a
39 3QNG - REJ C6 H6 N O6 Re C([C@H]1C(....
40 6FSJ - CIT C6 H8 O7 C(C(=O)O)C....
41 1LJN - NAG NAG n/a n/a
42 6SYC - LYE C19 H10 Br4 O5 S c1ccc(c(c1....
43 5NJS - NAG NAG NAG n/a n/a
44 1YL1 - ETF C2 H3 F3 O C(C(F)(F)F....
45 1B0D - TSU C7 H8 O3 S Cc1ccc(cc1....
46 1LZE Kd = 83 uM NAG NAG NAG NAG n/a n/a
47 4Z3M - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
48 1UIH - NAG NAG NAG n/a n/a
49 1AT6 Kd = 0.000085 M NAG NAG NAG n/a n/a
50 1YIL - MM2 C28 H54 Cu2 N8 c1cc(ccc1C....
51 6BO2 - E3D C9 H10 Cl2 N2 Ru Cn1c2ccccc....
52 2PC2 - PDC C7 H5 N O4 c1cc(nc(c1....
53 4N8Z - BEN C7 H8 N2 [H]/N=C(c1....
54 5B5J - UTX C21 H29 B12 N6 O5 S B1234B567B....
55 6RNC - NAG NAG NAG n/a n/a
56 6GOB - F6Q C15 H15 Cl2 N3 O3 Pd S c1ccc2c(c1....
57 1LMP - NDG NAG NAG n/a n/a
58 1BB6 Ka = 500000 M^-1 UMG C34 H47 N3 O18 CC1=CC(=O)....
59 1LMO - NAG NAG n/a n/a
60 1BB7 Ka = 15000 M^-1 GUM C26 H34 N2 O13 CC1=CC(=O)....
61 1LMQ - NDG NAG NAG NAG n/a n/a
62 1LMC - BUL C16 H29 N3 O14 S2 CC(=O)N[C@....
63 1LZR - NAG NAG NAG NAG n/a n/a
64 1LZS - NAG NAG n/a n/a
65 1LMT - NAG NAG NAG n/a n/a
66 1BB5 - NAG NAG NAG n/a n/a
67 1LSZ - NDG NAG NAG NAG n/a n/a
50% Homology Family (69)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4Z46 - CPT Cl2 H6 N2 Pt [NH3][Pt](....
2 4YEO - CPT Cl2 H6 N2 Pt [NH3][Pt](....
3 6WRM - U8G C14 H23 N3 O4 Rh CC(C)(C)OC....
4 1AT5 Kd = 0.0000666 M NAG NAG NAG n/a n/a
5 4OWA - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
6 1LZY - NDG NAG n/a n/a
7 3A3Q - NAG NAG NAG n/a n/a
8 4HP0 Kd = 0.76 uM NAG NOJ NAG NAG n/a n/a
9 6BO1 - E3D C9 H10 Cl2 N2 Ru Cn1c2ccccc....
10 6SYD - LYE C19 H10 Br4 O5 S c1ccc(c(c1....
11 6QEA - J9H C17 H18 N3 Pt Cc1ccc2ccc....
12 6GOH - F7T C15 H15 Cl2 N3 O3 Pt S c1ccc2c(c1....
13 1HEW Kd = 10 uM NAG NAG NAG n/a n/a
14 6QNB - NAG NAG NAG n/a n/a
15 3QE8 - REI C6 H6 N2 O4 Re C1=C[N](=C....
16 4XN6 - BAM C7 H9 N2 c1ccc(cc1)....
17 1LZB Kd = 13 uM NAG NAG NAG n/a n/a
18 2H9K - MM6 C10 H20 N4 Ni C1CN2CCN3[....
19 4TUN - MVH C6 H12 N O5 P CC(=CC(=O)....
20 5NJP - NAG NAG NAG n/a n/a
21 4Z41 - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
22 1T3P - RU7 C10 H14 Cl2 Ru CC(C)C12=[....
23 5NJQ - NAG NAG NAG n/a n/a
24 1LZC - NAG NAG NAG NAG n/a n/a
25 4HPI Kd = 14.2 uM NAG NOJ NAG n/a n/a
26 2H9J - MM5 C28 H48 N8 Ni2 c1cc(ccc1C....
27 6TVL - NYN C8 H16 N2 Ru S3 C1C[N-][Ru....
28 4XEN - NAG NAG NAG NAG n/a n/a
29 1UIB - NAG NAG NAG n/a n/a
30 6SYE - LYE C19 H10 Br4 O5 S c1ccc(c(c1....
31 6RNB - NAG NAG NAG n/a n/a
32 5NJR - NAG NAG NAG n/a n/a
33 4ZEE Kd = 1.51 mM 1PT C6 H14 N2 Pt C1CC[C@@H]....
34 4PRQ - T3Y C28 H24 O16 S4 c1c(cc2c(c....
35 3TXJ - NAG C8 H15 N O6 CC(=O)N[C@....
36 1JEF - NAG NAG NAG n/a n/a
37 1YIK - MM1 C10 H24 Cu N4 C1C[N@@H]2....
38 1LZG Kd = 0.14 mM NAG NAG n/a n/a
39 3QNG - REJ C6 H6 N O6 Re C([C@H]1C(....
40 6FSJ - CIT C6 H8 O7 C(C(=O)O)C....
41 1LJN - NAG NAG n/a n/a
42 6SYC - LYE C19 H10 Br4 O5 S c1ccc(c(c1....
43 5NJS - NAG NAG NAG n/a n/a
44 1YL1 - ETF C2 H3 F3 O C(C(F)(F)F....
45 1B0D - TSU C7 H8 O3 S Cc1ccc(cc1....
46 1LZE Kd = 83 uM NAG NAG NAG NAG n/a n/a
47 4Z3M - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
48 1UIH - NAG NAG NAG n/a n/a
49 1AT6 Kd = 0.000085 M NAG NAG NAG n/a n/a
50 1YIL - MM2 C28 H54 Cu2 N8 c1cc(ccc1C....
51 6BO2 - E3D C9 H10 Cl2 N2 Ru Cn1c2ccccc....
52 2PC2 - PDC C7 H5 N O4 c1cc(nc(c1....
53 4N8Z - BEN C7 H8 N2 [H]/N=C(c1....
54 5B5J - UTX C21 H29 B12 N6 O5 S B1234B567B....
55 6RNC - NAG NAG NAG n/a n/a
56 6GOB - F6Q C15 H15 Cl2 N3 O3 Pd S c1ccc2c(c1....
57 1LMP - NDG NAG NAG n/a n/a
58 1BB6 Ka = 500000 M^-1 UMG C34 H47 N3 O18 CC1=CC(=O)....
59 1LMO - NAG NAG n/a n/a
60 1BB7 Ka = 15000 M^-1 GUM C26 H34 N2 O13 CC1=CC(=O)....
61 1LMQ - NDG NAG NAG NAG n/a n/a
62 1LMC - BUL C16 H29 N3 O14 S2 CC(=O)N[C@....
63 1LZR - NAG NAG NAG NAG n/a n/a
64 1LZS - NAG NAG n/a n/a
65 1LMT - NAG NAG NAG n/a n/a
66 1BB5 - NAG NAG NAG n/a n/a
67 6T6C - NAG NAG NAG NAG n/a n/a
68 2H5Z - NAG NAG NAG n/a n/a
69 1LSZ - NDG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UMG; Similar ligands found: 54
No: Ligand ECFP6 Tc MDL keys Tc
1 UMG 1 1
2 GUM 0.975309 1
3 6Y2 0.583333 0.73913
4 ZZ1 GAL 0.579545 0.732143
5 BGC 4MU BGC 0.578947 0.767857
6 BGC 4MU BGC BGC BGC 0.572917 0.767857
7 BGC ZZ1 BGC 0.5625 0.767857
8 NAG NAG NAG NAG NAG 0.533333 0.875
9 NAG NAG NAG NAG NAG NAG NAG NAG 0.533333 0.875
10 NAG NAG NAG NAG NAG NAG 0.533333 0.875
11 NDG NAG NAG NAG NAG 0.533333 0.875
12 NAG NGT NAG 0.504951 0.769231
13 MBG A2G 0.5 0.807018
14 NAG NAG NAG 0.494845 0.816667
15 NAG NAG NAG NAG NAG NAG NAG 0.494845 0.816667
16 NAG NAG NAG NAG 0.494845 0.816667
17 NAG NOJ NAG 0.49 0.761905
18 NAG NOJ NAG NAG 0.49 0.777778
19 GDL NAG 0.488889 0.857143
20 Z3Q NGA 0.484848 0.716418
21 AMV NAG AMU NAG 0.47619 0.844828
22 Z4S NAG NAG 0.475248 0.847458
23 BDP NPO NDG BDP NDG 0.474138 0.73913
24 BGC GAL NGA 0.46875 0.803571
25 NAG NAG BMA MAN NAG 0.449541 0.875
26 AO3 0.449541 0.704225
27 NAA AMI NAA 0.449541 0.704225
28 LEC NGA 0.447619 0.73913
29 NGT NAG 0.445545 0.753846
30 MBG NAG 0.44086 0.807018
31 BMA MAN NAG 0.44 0.803571
32 NAG GAL NAG 0.435644 0.857143
33 NAG NAG NAG TMX 0.431373 0.753846
34 BGC GAL GLA NGA 0.428571 0.803571
35 NAG NGO 0.425743 0.786885
36 A2G NAG 0.425532 0.857143
37 BGC GAL NAG 0.421569 0.803571
38 MAN NAG GAL 0.42 0.803571
39 MAN NAG 0.419355 0.803571
40 6ZC 0.418367 0.695652
41 LEC 0.418367 0.695652
42 GAL NGA 0.416667 0.758621
43 NDG NAG 0.416667 0.875
44 MMA MAN NAG 0.415842 0.807018
45 GAL NAG GAL 0.415842 0.803571
46 NAG NAG BMA 0.413462 0.8
47 GAL NAG GAL NAG GAL 0.409524 0.857143
48 NAG GAL NAG GAL NAG GAL 0.409524 0.875
49 NAG GAL NAG GAL 0.409524 0.857143
50 NAG NAG BMA MAN MAN NAG GAL NAG 0.406504 0.875
51 C4W NAG FUC BMA MAN NAG 0.401575 0.830508
52 NAG NAG BMA MAN MAN NAG NAG 0.4 0.816667
53 BGC GAL NAG NAG GAL GAL 0.4 0.857143
54 GAL NGA A2G 0.4 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: UMG; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BB6; Ligand: UMG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1bb6.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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