Receptor
PDB id Resolution Class Description Source Keywords
1BB7 2 Å EC: 3.2.1.17 LYSOZYME COMPLEX WITH 4-METHYL-UMBELLIFERYL CHITOBIOSE ONCORHYNCHUS MYKISS HYDROLASE N-ACETYL-MURAMIDASE UMBELLIFERONE GLYCOSIDES
Ref.: STRUCTURAL STUDIES ON THE BINDING OF 4-METHYLUMBELLIFERONE 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
GUM A:130;
Valid;
none;
Ka = 15000 M^-1
582.554 C26 H34 N2 O13 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-METHYLUMBELLIFERONE 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 15 families.
1 1LMP - NAG NAG NDG 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 - NAG NAG NAG NDG n/a n/a
6 1LMC - BUL C16 H29 N3 O14 S2 CC(=O)N[C@....
70% Homology Family (49)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4Z46 - CPT Cl2 H6 N2 Pt [NH3][Pt](....
2 4YEO - CPT Cl2 H6 N2 Pt [NH3][Pt](....
3 1AT5 Kd = 0.0000699 M NAG NAG NAG n/a n/a
4 4OWA - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
5 1LZY - NDG NAG n/a n/a
6 3A3Q - NAG NAG NAG n/a n/a
7 4HP0 Kd = 0.76 uM NOJ NAG NAG NAG n/a n/a
8 1HEW Kd = 10 uM NAG NAG NAG n/a n/a
9 3QE8 - REI C6 H6 N2 O4 Re C1=C[N](=C....
10 4XN6 - BAM C7 H9 N2 c1ccc(cc1)....
11 1LZB Kd = 13 uM NAG NAG NAG n/a n/a
12 2H9K - MM6 C10 H20 N4 Ni C1CN2CCN3[....
13 4TUN - MVH C6 H12 N O5 P CC(=CC(=O)....
14 4Z41 - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
15 1T3P - RU7 C10 H14 Cl2 Ru CC(C)C12=[....
16 1LZC - NAG NAG NAG NAG n/a n/a
17 4HPI Kd = 14.2 uM NOJ NAG NAG n/a n/a
18 2H9J - MM5 C28 H48 N8 Ni2 c1cc(ccc1C....
19 4XEN - NAG NAG NAG NAG n/a n/a
20 1UIB - NAG NAG NAG n/a n/a
21 4ZEE Kd = 1.51 mM 1PT C6 H14 N2 Pt C1CC[C@@H]....
22 4PRQ - T3Y C28 H24 O16 S4 c1c(cc2c(c....
23 3TXJ - NAG C8 H15 N O6 CC(=O)N[C@....
24 1JEF - NAG NAG NAG n/a n/a
25 1YIK - MM1 C10 H24 Cu N4 C1C[N@@H]2....
26 1LZG Kd = 0.14 mM NAG NAG n/a n/a
27 3QNG - REJ C6 H6 N O6 Re C([C@H]1C(....
28 1LJN - CBS C16 H28 N2 O11 CC(=O)N[C@....
29 1YL1 - ETF C2 H3 F3 O C(C(F)(F)F....
30 1B0D - TSU C7 H8 O3 S Cc1ccc(cc1....
31 1LZE Kd = 83 uM NAG NAG NAG NAG n/a n/a
32 4Z3M - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
33 1UIH - NAG NAG NAG n/a n/a
34 1AT6 Kd = 0.000085 M NAG NAG NAG n/a n/a
35 1YIL - MM2 C28 H54 Cu2 N8 c1cc(ccc1C....
36 2PC2 - PDC C7 H5 N O4 c1cc(nc(c1....
37 4N8Z - BEN C7 H8 N2 [H]/N=C(c1....
38 5B5J - UTX C21 H29 B12 N6 O5 S B1234B567B....
39 1LMP - NAG NAG NDG n/a n/a
40 1BB6 Ka = 500000 M^-1 UMG C34 H47 N3 O18 CC1=CC(=O)....
41 1LMO - NAG NAG n/a n/a
42 1BB7 Ka = 15000 M^-1 GUM C26 H34 N2 O13 CC1=CC(=O)....
43 1LMQ - NAG NAG NAG NDG n/a n/a
44 1LMC - BUL C16 H29 N3 O14 S2 CC(=O)N[C@....
45 1LZR - NAG NAG NAG NAG n/a n/a
46 1LZS - NAG NAG n/a n/a
47 1LMT - NAG NAG NAG n/a n/a
48 1BB5 - CTO C24 H41 N3 O16 CC(=O)N[C@....
49 1LSZ - NDG NAG NAG NAG n/a n/a
50% Homology Family (50)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4Z46 - CPT Cl2 H6 N2 Pt [NH3][Pt](....
2 4YEO - CPT Cl2 H6 N2 Pt [NH3][Pt](....
3 1AT5 Kd = 0.0000699 M NAG NAG NAG n/a n/a
4 4OWA - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
5 1LZY - NDG NAG n/a n/a
6 3A3Q - NAG NAG NAG n/a n/a
7 4HP0 Kd = 0.76 uM NOJ NAG NAG NAG n/a n/a
8 1HEW Kd = 10 uM NAG NAG NAG n/a n/a
9 3QE8 - REI C6 H6 N2 O4 Re C1=C[N](=C....
10 4XN6 - BAM C7 H9 N2 c1ccc(cc1)....
11 1LZB Kd = 13 uM NAG NAG NAG n/a n/a
12 2H9K - MM6 C10 H20 N4 Ni C1CN2CCN3[....
13 4TUN - MVH C6 H12 N O5 P CC(=CC(=O)....
14 4Z41 - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
15 1T3P - RU7 C10 H14 Cl2 Ru CC(C)C12=[....
16 1LZC - NAG NAG NAG NAG n/a n/a
17 4HPI Kd = 14.2 uM NOJ NAG NAG n/a n/a
18 2H9J - MM5 C28 H48 N8 Ni2 c1cc(ccc1C....
19 4XEN - NAG NAG NAG NAG n/a n/a
20 1UIB - NAG NAG NAG n/a n/a
21 4ZEE Kd = 1.51 mM 1PT C6 H14 N2 Pt C1CC[C@@H]....
22 4PRQ - T3Y C28 H24 O16 S4 c1c(cc2c(c....
23 3TXJ - NAG C8 H15 N O6 CC(=O)N[C@....
24 1JEF - NAG NAG NAG n/a n/a
25 1YIK - MM1 C10 H24 Cu N4 C1C[N@@H]2....
26 1LZG Kd = 0.14 mM NAG NAG n/a n/a
27 3QNG - REJ C6 H6 N O6 Re C([C@H]1C(....
28 1LJN - CBS C16 H28 N2 O11 CC(=O)N[C@....
29 1YL1 - ETF C2 H3 F3 O C(C(F)(F)F....
30 1B0D - TSU C7 H8 O3 S Cc1ccc(cc1....
31 1LZE Kd = 83 uM NAG NAG NAG NAG n/a n/a
32 4Z3M - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
33 1UIH - NAG NAG NAG n/a n/a
34 1AT6 Kd = 0.000085 M NAG NAG NAG n/a n/a
35 1YIL - MM2 C28 H54 Cu2 N8 c1cc(ccc1C....
36 2PC2 - PDC C7 H5 N O4 c1cc(nc(c1....
37 4N8Z - BEN C7 H8 N2 [H]/N=C(c1....
38 5B5J - UTX C21 H29 B12 N6 O5 S B1234B567B....
39 1LMP - NAG NAG NDG n/a n/a
40 1BB6 Ka = 500000 M^-1 UMG C34 H47 N3 O18 CC1=CC(=O)....
41 1LMO - NAG NAG n/a n/a
42 1BB7 Ka = 15000 M^-1 GUM C26 H34 N2 O13 CC1=CC(=O)....
43 1LMQ - NAG NAG NAG NDG n/a n/a
44 1LMC - BUL C16 H29 N3 O14 S2 CC(=O)N[C@....
45 1LZR - NAG NAG NAG NAG n/a n/a
46 1LZS - NAG NAG n/a n/a
47 1LMT - NAG NAG NAG n/a n/a
48 1BB5 - CTO C24 H41 N3 O16 CC(=O)N[C@....
49 2H5Z - CTO C24 H41 N3 O16 CC(=O)N[C@....
50 1LSZ - NDG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GUM; Similar ligands found: 69
No: Ligand ECFP6 Tc MDL keys Tc
1 GUM 1 1
2 UMG 0.975309 1
3 6Y2 0.595745 0.73913
4 ZZ1 GAL 0.593023 0.732143
5 ZZ1 GLA 0.593023 0.732143
6 4MU BGC BGC 0.591398 0.767857
7 4MU BGC BGC BGC BGC 0.585106 0.767857
8 BGC BGC ZZ1 0.574468 0.767857
9 4MU MAN MAN 0.574468 0.767857
10 MBG A2G 0.511364 0.807018
11 A2G MBG 0.511364 0.807018
12 NAG NAG NAG NAG NDG 0.511111 0.875
13 CTO 0.511111 0.875
14 NDG NAG NAG NAG 0.511111 0.875
15 NAG NAG NAG NAG 0.511111 0.875
16 NAG NAG NAG NAG NAG NAG NAG NAG 0.511111 0.875
17 NAG NAG NAG NDG 0.511111 0.875
18 NDG NAG NAG 0.511111 0.875
19 NDG NAG NAG NDG 0.511111 0.875
20 NDG NAG NAG NDG NAG 0.511111 0.875
21 NAG NAG NAG 0.511111 0.875
22 NAG NAG NDG 0.511111 0.875
23 NAG NAG NAG NAG NAG 0.511111 0.875
24 NAG NAG NAG NAG NAG NAG 0.511111 0.875
25 NAG NAG NAG NAG NDG NAG 0.511111 0.875
26 NAG GDL 0.5 0.857143
27 NAG NDG 0.5 0.857143
28 CBS CBS 0.5 0.857143
29 CBS 0.5 0.857143
30 DLD 0.489796 0.727273
31 NAG NAG NGT 0.485149 0.769231
32 NGA GAL BGC 0.478723 0.803571
33 NAG AMU NAG AMV 0.457143 0.844828
34 NDG BDP BDP NPO NDG 0.456897 0.73913
35 LEC NGA 0.456311 0.73913
36 NOJ NAG NAG 0.455446 0.774194
37 NOJ NAG NAG NAG 0.455446 0.790323
38 NGT NAG 0.454545 0.753846
39 NAG MBG 0.450549 0.807018
40 NAG GAL NAG 0.444444 0.857143
41 NAG NGO 0.443299 0.8
42 NAG NAG NAG NAG NAG NAG NAG 0.438095 0.803279
43 NGA GLA GAL BGC 0.436893 0.803571
44 NAG NGA 0.434783 0.857143
45 NAG A2G 0.434783 0.857143
46 NAG NAG 0.431579 0.783333
47 AO3 0.431193 0.704225
48 NAG GAL BGC 0.43 0.803571
49 MAN NAG 0.428571 0.803571
50 6ZC 0.427083 0.695652
51 LEC 0.427083 0.695652
52 NDG NAG 0.425532 0.875
53 NAG MAN MMA 0.424242 0.807018
54 NAG GAL 0.423913 0.803571
55 GAL NAG 0.423913 0.803571
56 NGA GAL 0.423913 0.803571
57 NAA NAA AMI 0.419643 0.675676
58 CTO TMX 0.411765 0.753846
59 TCG 0.411765 0.753846
60 NAG BMA NAG MAN MAN NAG NAG 0.40678 0.875
61 3QL 0.40404 0.830508
62 MMA MAN NAG MAN NAG NAG 0.40367 0.859649
63 MAN MAN NAG 0.401961 0.775862
64 NAG NM9 0.401961 0.844828
65 GLC GAL NAG GAL 0.4 0.803571
66 GAL NAG MAN 0.4 0.803571
67 2F8 0.4 0.754386
68 MAG 0.4 0.754386
69 MAN NAG GAL 0.4 0.803571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BB6; Ligand: UMG; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 1bb6.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL GLC 0.00106 0.47583 None
2 2BOS GLA GAL 0.001713 0.45292 None
3 3KP6 SAL 0.01277 0.40693 None
4 4KZV TRE 0.001759 0.45747 2.32558
5 4HJY NAG NAG NAG 0.001232 0.40569 3.10078
6 3CQL NAG 0.005988 0.42954 3.87597
7 1LTT GAL BGC 0.02086 0.41429 3.87597
8 1NF8 ISC 0.01471 0.40162 3.87597
9 1RDL MMA 0.002146 0.4313 4.42478
10 4DYG MES 0.001343 0.46294 4.65116
11 4M1U A2G MBG 0.0002832 0.5186 5.42636
12 3W6C NAG NAG 0.01248 0.40004 5.42636
13 3TW1 AHN 0.007159 0.43107 6.20155
14 4NOS H2B 0.02638 0.40503 6.20155
15 3CT5 NAG NAG NAG 0.003358 0.44698 6.97674
16 3N75 G4P 0.01337 0.42106 6.97674
17 2GGX NPJ 0.008248 0.43059 8.52713
18 4N14 WR7 0.01654 0.40089 8.52713
19 3VYK MMA MAN NAG MAN NAG NAG 0.02607 0.40131 10.0775
20 4U60 SIA 0.02948 0.40435 12.4031
21 3P7G MAN 0.007245 0.41569 13.1783
22 1W0O SIA 0.0268 0.40256 13.9535
23 4X17 SIA SIA 0.01297 0.40423 14.7287
24 4MJ0 BGC SIA SIA GAL 0.009577 0.4293 16.2791
25 4MJ0 SIA SIA GAL 0.009803 0.42867 16.2791
26 4MJ0 SIA SIA 0.01329 0.41947 16.2791
27 5MPQ BLG 0.003263 0.43265 17.0543
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