Receptor
PDB id Resolution Class Description Source Keywords
4HPI 1.19 Å EC: 3.2.1.17 CRYSTAL STRUCTURE OF HEN EGG WHITE LYSOZYME COMPLEX WITH GN2 GALLUS GALLUS LYSOZYME CARBOHYDRATE HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: A NOVEL TRANSITION-STATE ANALOGUE FOR LYSOZYME, 4-O-BETA-TRI-N-ACETYLCHITOTRIOSYL MORANOLINE, PROVI EVIDENCE SUPPORTING THE COVALENT GLYCOSYL-ENZYME INTERMEDIATE. J.BIOL.CHEM. V. 288 6072 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NOJ NAG B:1;
 Valid;
 none;
 Kd = 14.2 uM
570.569 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HP0 1.19 Å EC: 3.2.1.17 CRYSTAL STRUCTURE OF HEN EGG WHITE LYSOZYME IN COMPLEX WITH GALLUS GALLUS LYSOZYME CARBOHYDRATE HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: A NOVEL TRANSITION-STATE ANALOGUE FOR LYSOZYME, 4-O-BETA-TRI-N-ACETYLCHITOTRIOSYL MORANOLINE, PROVI EVIDENCE SUPPORTING THE COVALENT GLYCOSYL-ENZYME INTERMEDIATE. J.BIOL.CHEM. V. 288 6072 2013
Members (56)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 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....
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: NAG NOJ NAG; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NOJ NAG NAG 1 0.982143
2 NAG NOJ NAG 1 1
3 NAG NAG NAG NAG 0.62963 0.894737
4 NAG NAG NAG 0.62963 0.894737
5 NAG NAG NAG NAG NAG NAG NAG 0.62963 0.894737
6 NAG NAG NAG NAG NAG NAG NAG NAG 0.623377 0.857143
7 NDG NAG NAG NAG NAG 0.623377 0.857143
8 NAG NAG NAG NAG NAG NAG 0.623377 0.857143
9 NAG NAG NAG NAG NAG 0.623377 0.857143
10 Z4S NAG NAG 0.619048 0.8
11 GDL NAG 0.571429 0.872727
12 MBG A2G 0.544304 0.821429
13 Z3Q NGA 0.54023 0.809524
14 NOJ GLC 0.533333 0.818182
15 NAG NGT NAG 0.527473 0.753846
16 3QL 0.52381 0.813559
17 NAG NAG BMA 0.522727 0.910714
18 GAL NGA 0.518519 0.836364
19 AMV NAG AMU NAG 0.510638 0.859649
20 NAA AMI NAA 0.510417 0.690141
21 AO3 0.510417 0.690141
22 MAN NAG 0.506329 0.818182
23 BGC GAL NGA 0.505882 0.818182
24 BMA MAN NAG 0.505747 0.818182
25 MAN NAG GAL 0.5 0.818182
26 NAG NAG BMA MAN NAG 0.494845 0.857143
27 6Y2 0.494624 0.7
28 GAL NAG GAL 0.494253 0.818182
29 UMG 0.49 0.761905
30 AH0 NAG 0.488889 0.786885
31 NAG NGO 0.488636 0.862069
32 MAN MAN NAG 0.483146 0.854545
33 NAG GAL NAG 0.483146 0.872727
34 NDG NAG 0.481928 0.857143
35 NAG NAG NAG TMX 0.477778 0.765625
36 A2G NAG 0.47561 0.872727
37 MBG NAG 0.47561 0.821429
38 NAG NAG BMA MAN 0.474227 0.910714
39 NAG NAG BMA MAN MAN NAG NAG 0.472727 0.894737
40 GUM 0.47 0.761905
41 GAL NAG GAL NAG GAL 0.467391 0.872727
42 NAG NAG BMA BMA 0.463158 0.87931
43 NAG AH0 0.463158 0.816667
44 NGT NAG 0.461538 0.738462
45 GAL NGA A2G 0.45977 0.872727
46 2F8 0.459459 0.767857
47 MAG 0.459459 0.767857
48 BMA MAN MAN NAG GAL NAG 0.457143 0.872727
49 NAG GAL NAG GAL 0.451613 0.872727
50 NAG GAL NAG GAL NAG GAL 0.451613 0.857143
51 BGC GAL NAG 0.450549 0.818182
52 NAA AMI NA1 0.447619 0.680556
53 MMA MAN NAG 0.444444 0.821429
54 BGC GAL GLA NGA 0.442105 0.818182
55 NAG NAG BMA MAN MAN NAG GAL NAG 0.441441 0.857143
56 SN5 SN5 0.435294 0.728814
57 NM9 NAG 0.434783 0.859649
58 NDG BMA MAN MAN NAG GAL NAG 0.432432 0.857143
59 JXD 0.431193 0.662162
60 MAN MAN MAN NAG NAG 0.428571 0.872727
61 AMU NAG 0.425532 0.875
62 ALA NAG AH0 DAL 0.424528 0.803279
63 GAL FUC A2G 0.423913 0.836364
64 BDP NPO NDG BDP NDG 0.423423 0.7
65 NAG NAG MAN MAN MAN 0.423077 0.872727
66 NOK GAL 0.420455 0.912281
67 FHY 0.42 0.8
68 GN1 0.417722 0.661538
69 NG1 0.417722 0.661538
70 ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG 0.416667 0.87931
71 GYU 0.411765 0.816667
72 C4W NAG FUC BMA MAN NAG 0.410256 0.877193
73 C4W NAG FUC BMA 0.409524 0.877193
74 BGC FUC GAL NAG GAL 0.409524 0.836364
75 BGC GAL NAG NAG GAL GAL 0.409524 0.872727
76 MMA MAN NAG MAN NAG NAG 0.405941 0.842105
77 BGC FUC GAL NAG 0.405941 0.836364
78 NAG ASN NAG BMA MAN MAN NAG NAG 0.404959 0.896552
79 NAG GAL 0.404762 0.818182
80 TVD GAL 0.404762 0.857143
81 SN5 NGT SN5 0.40404 0.666667
82 BMA Z4Y NAG 0.40404 0.803571
83 BGC FUC GAL FUC A2G 0.401961 0.821429
84 NAG NAG BMA MAN MAN MAN MAN 0.401709 0.910714
85 NAG NAG 0.4 0.890909
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG NOJ NAG; Similar ligands found: 1
No: Ligand Similarity coefficient
1 NDG NAG NAG 0.8915
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HP0; Ligand: NAG NOJ NAG NAG; 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: 4hp0.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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