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
NOJ NAG NAG A:201;
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 (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4Z46 - CPT Cl2 H6 N2 Pt [NH3][Pt](....
2 4YEO - CPT Cl2 H6 N2 Pt [NH3][Pt](....
3 1AT5 Kd = 0.0000666 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 6BO1 - E3D C9 H10 Cl2 N2 Ru Cn1c2ccccc....
9 6GOH - F7T C15 H15 Cl2 N3 O3 Pt S c1ccc2c(c1....
10 1HEW Kd = 10 uM NAG NAG NAG n/a n/a
11 3QE8 - REI C6 H6 N2 O4 Re C1=C[N](=C....
12 4XN6 - BAM C7 H9 N2 c1ccc(cc1)....
13 1LZB Kd = 13 uM NAG NAG NAG n/a n/a
14 2H9K - MM6 C10 H20 N4 Ni C1CN2CCN3[....
15 4TUN - MVH C6 H12 N O5 P CC(=CC(=O)....
16 5NJP - NAG NAG NAG n/a n/a
17 4Z41 - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
18 1T3P - RU7 C10 H14 Cl2 Ru CC(C)C12=[....
19 5NJQ - CTO C24 H41 N3 O16 CC(=O)N[C@....
20 1LZC - NAG NAG NAG NAG n/a n/a
21 4HPI Kd = 14.2 uM NOJ NAG NAG n/a n/a
22 2H9J - MM5 C28 H48 N8 Ni2 c1cc(ccc1C....
23 4XEN - NAG NAG NAG NAG n/a n/a
24 1UIB - NAG NAG NAG n/a n/a
25 5NJR - CTO C24 H41 N3 O16 CC(=O)N[C@....
26 4ZEE Kd = 1.51 mM 1PT C6 H14 N2 Pt C1CC[C@@H]....
27 4PRQ - T3Y C28 H24 O16 S4 c1c(cc2c(c....
28 3TXJ - NAG C8 H15 N O6 CC(=O)N[C@....
29 1JEF - NAG NAG NAG n/a n/a
30 1YIK - MM1 C10 H24 Cu N4 C1C[N@@H]2....
31 1LZG Kd = 0.14 mM NAG NAG n/a n/a
32 3QNG - REJ C6 H6 N O6 Re C([C@H]1C(....
33 6FSJ - CIT C6 H8 O7 C(C(=O)O)C....
34 1LJN - CBS C16 H28 N2 O11 CC(=O)N[C@....
35 5NJS - NAG NAG NAG n/a n/a
36 1YL1 - ETF C2 H3 F3 O C(C(F)(F)F....
37 1B0D - TSU C7 H8 O3 S Cc1ccc(cc1....
38 1LZE Kd = 83 uM NAG NAG NAG NAG n/a n/a
39 4Z3M - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
40 1UIH - NAG NAG NAG n/a n/a
41 1AT6 Kd = 0.000085 M NAG NAG NAG n/a n/a
42 1YIL - MM2 C28 H54 Cu2 N8 c1cc(ccc1C....
43 6BO2 - E3D C9 H10 Cl2 N2 Ru Cn1c2ccccc....
44 2PC2 - PDC C7 H5 N O4 c1cc(nc(c1....
45 4N8Z - BEN C7 H8 N2 [H]/N=C(c1....
46 5B5J - UTX C21 H29 B12 N6 O5 S B1234B567B....
47 6GOB - F6Q C15 H15 Cl2 N3 O3 Pd S c1ccc2c(c1....
70% Homology Family (58)
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 = 0.0000666 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 6BO1 - E3D C9 H10 Cl2 N2 Ru Cn1c2ccccc....
9 6GOH - F7T C15 H15 Cl2 N3 O3 Pt S c1ccc2c(c1....
10 1HEW Kd = 10 uM NAG NAG NAG n/a n/a
11 3QE8 - REI C6 H6 N2 O4 Re C1=C[N](=C....
12 4XN6 - BAM C7 H9 N2 c1ccc(cc1)....
13 1LZB Kd = 13 uM NAG NAG NAG n/a n/a
14 2H9K - MM6 C10 H20 N4 Ni C1CN2CCN3[....
15 4TUN - MVH C6 H12 N O5 P CC(=CC(=O)....
16 5NJP - NAG NAG NAG n/a n/a
17 4Z41 - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
18 1T3P - RU7 C10 H14 Cl2 Ru CC(C)C12=[....
19 5NJQ - CTO C24 H41 N3 O16 CC(=O)N[C@....
20 1LZC - NAG NAG NAG NAG n/a n/a
21 4HPI Kd = 14.2 uM NOJ NAG NAG n/a n/a
22 2H9J - MM5 C28 H48 N8 Ni2 c1cc(ccc1C....
23 4XEN - NAG NAG NAG NAG n/a n/a
24 1UIB - NAG NAG NAG n/a n/a
25 5NJR - CTO C24 H41 N3 O16 CC(=O)N[C@....
26 4ZEE Kd = 1.51 mM 1PT C6 H14 N2 Pt C1CC[C@@H]....
27 4PRQ - T3Y C28 H24 O16 S4 c1c(cc2c(c....
28 3TXJ - NAG C8 H15 N O6 CC(=O)N[C@....
29 1JEF - NAG NAG NAG n/a n/a
30 1YIK - MM1 C10 H24 Cu N4 C1C[N@@H]2....
31 1LZG Kd = 0.14 mM NAG NAG n/a n/a
32 3QNG - REJ C6 H6 N O6 Re C([C@H]1C(....
33 6FSJ - CIT C6 H8 O7 C(C(=O)O)C....
34 1LJN - CBS C16 H28 N2 O11 CC(=O)N[C@....
35 5NJS - NAG NAG NAG n/a n/a
36 1YL1 - ETF C2 H3 F3 O C(C(F)(F)F....
37 1B0D - TSU C7 H8 O3 S Cc1ccc(cc1....
38 1LZE Kd = 83 uM NAG NAG NAG NAG n/a n/a
39 4Z3M - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
40 1UIH - NAG NAG NAG n/a n/a
41 1AT6 Kd = 0.000085 M NAG NAG NAG n/a n/a
42 1YIL - MM2 C28 H54 Cu2 N8 c1cc(ccc1C....
43 6BO2 - E3D C9 H10 Cl2 N2 Ru Cn1c2ccccc....
44 2PC2 - PDC C7 H5 N O4 c1cc(nc(c1....
45 4N8Z - BEN C7 H8 N2 [H]/N=C(c1....
46 5B5J - UTX C21 H29 B12 N6 O5 S B1234B567B....
47 6GOB - F6Q C15 H15 Cl2 N3 O3 Pd S c1ccc2c(c1....
48 1LMP - NAG NAG NDG n/a n/a
49 1BB6 Ka = 500000 M^-1 UMG C34 H47 N3 O18 CC1=CC(=O)....
50 1LMO - NAG NAG n/a n/a
51 1BB7 Ka = 15000 M^-1 GUM C26 H34 N2 O13 CC1=CC(=O)....
52 1LMQ - NAG NAG NAG NDG n/a n/a
53 1LMC - BUL C16 H29 N3 O14 S2 CC(=O)N[C@....
54 1LZR - NAG NAG NAG NAG n/a n/a
55 1LZS - NAG NAG n/a n/a
56 1LMT - NAG NAG NAG n/a n/a
57 1BB5 - CTO C24 H41 N3 O16 CC(=O)N[C@....
58 1LSZ - NDG NAG NAG NAG n/a n/a
50% Homology Family (59)
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 = 0.0000666 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 6BO1 - E3D C9 H10 Cl2 N2 Ru Cn1c2ccccc....
9 6GOH - F7T C15 H15 Cl2 N3 O3 Pt S c1ccc2c(c1....
10 1HEW Kd = 10 uM NAG NAG NAG n/a n/a
11 3QE8 - REI C6 H6 N2 O4 Re C1=C[N](=C....
12 4XN6 - BAM C7 H9 N2 c1ccc(cc1)....
13 1LZB Kd = 13 uM NAG NAG NAG n/a n/a
14 2H9K - MM6 C10 H20 N4 Ni C1CN2CCN3[....
15 4TUN - MVH C6 H12 N O5 P CC(=CC(=O)....
16 5NJP - NAG NAG NAG n/a n/a
17 4Z41 - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
18 1T3P - RU7 C10 H14 Cl2 Ru CC(C)C12=[....
19 5NJQ - CTO C24 H41 N3 O16 CC(=O)N[C@....
20 1LZC - NAG NAG NAG NAG n/a n/a
21 4HPI Kd = 14.2 uM NOJ NAG NAG n/a n/a
22 2H9J - MM5 C28 H48 N8 Ni2 c1cc(ccc1C....
23 4XEN - NAG NAG NAG NAG n/a n/a
24 1UIB - NAG NAG NAG n/a n/a
25 5NJR - CTO C24 H41 N3 O16 CC(=O)N[C@....
26 4ZEE Kd = 1.51 mM 1PT C6 H14 N2 Pt C1CC[C@@H]....
27 4PRQ - T3Y C28 H24 O16 S4 c1c(cc2c(c....
28 3TXJ - NAG C8 H15 N O6 CC(=O)N[C@....
29 1JEF - NAG NAG NAG n/a n/a
30 1YIK - MM1 C10 H24 Cu N4 C1C[N@@H]2....
31 1LZG Kd = 0.14 mM NAG NAG n/a n/a
32 3QNG - REJ C6 H6 N O6 Re C([C@H]1C(....
33 6FSJ - CIT C6 H8 O7 C(C(=O)O)C....
34 1LJN - CBS C16 H28 N2 O11 CC(=O)N[C@....
35 5NJS - NAG NAG NAG n/a n/a
36 1YL1 - ETF C2 H3 F3 O C(C(F)(F)F....
37 1B0D - TSU C7 H8 O3 S Cc1ccc(cc1....
38 1LZE Kd = 83 uM NAG NAG NAG NAG n/a n/a
39 4Z3M - 4KV C13 H18 Cl O3 Pt S3 CCSC1=[S][....
40 1UIH - NAG NAG NAG n/a n/a
41 1AT6 Kd = 0.000085 M NAG NAG NAG n/a n/a
42 1YIL - MM2 C28 H54 Cu2 N8 c1cc(ccc1C....
43 6BO2 - E3D C9 H10 Cl2 N2 Ru Cn1c2ccccc....
44 2PC2 - PDC C7 H5 N O4 c1cc(nc(c1....
45 4N8Z - BEN C7 H8 N2 [H]/N=C(c1....
46 5B5J - UTX C21 H29 B12 N6 O5 S B1234B567B....
47 6GOB - F6Q C15 H15 Cl2 N3 O3 Pd S c1ccc2c(c1....
48 1LMP - NAG NAG NDG n/a n/a
49 1BB6 Ka = 500000 M^-1 UMG C34 H47 N3 O18 CC1=CC(=O)....
50 1LMO - NAG NAG n/a n/a
51 1BB7 Ka = 15000 M^-1 GUM C26 H34 N2 O13 CC1=CC(=O)....
52 1LMQ - NAG NAG NAG NDG n/a n/a
53 1LMC - BUL C16 H29 N3 O14 S2 CC(=O)N[C@....
54 1LZR - NAG NAG NAG NAG n/a n/a
55 1LZS - NAG NAG n/a n/a
56 1LMT - NAG NAG NAG n/a n/a
57 1BB5 - CTO C24 H41 N3 O16 CC(=O)N[C@....
58 2H5Z - CTO C24 H41 N3 O16 CC(=O)N[C@....
59 1LSZ - NDG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NOJ NAG NAG; Similar ligands found: 111
No: Ligand ECFP6 Tc MDL keys Tc
1 NOJ NAG NAG 1 1
2 NOJ NAG NAG NAG 1 0.982143
3 NAG NAG NAG NAG 0.62963 0.894737
4 NAG NAG NAG 0.62963 0.894737
5 NAG NAG NDG 0.623377 0.857143
6 NAG NAG NAG NAG NAG NAG NAG NAG 0.623377 0.857143
7 NAG NAG NAG NAG NAG 0.623377 0.857143
8 NDG NAG NAG 0.623377 0.857143
9 NAG NAG NAG NAG NDG 0.623377 0.857143
10 NAG NAG NDG NAG 0.623377 0.857143
11 NAG NAG NAG NAG NAG NAG 0.623377 0.857143
12 NDG NAG NAG NAG 0.623377 0.857143
13 NDG NAG NAG NDG 0.623377 0.857143
14 NAG NAG NAG NDG 0.623377 0.857143
15 CTO 0.623377 0.857143
16 Z4S NAG NAG 0.619048 0.8
17 NDG NAG 0.571429 0.872727
18 CBS 0.571429 0.872727
19 CBS CBS 0.571429 0.872727
20 NAG GDL 0.571429 0.872727
21 MBG A2G 0.544304 0.821429
22 A2G MBG 0.544304 0.821429
23 NAG NDG 0.54321 0.892857
24 NAG NAG 0.54321 0.892857
25 NOJ GLC 0.533333 0.818182
26 NAG NAG NGT 0.527473 0.753846
27 3QL 0.52381 0.813559
28 NAG NAG BMA 0.522727 0.910714
29 NAG NDG BMA 0.522727 0.910714
30 NGA GAL 0.518519 0.836364
31 DLD 0.516854 0.822581
32 GAL NAG GAL 0.511364 0.854545
33 NAG AMU NAG AMV 0.510638 0.859649
34 NAA NAA AMI 0.510417 0.690141
35 AO3 0.510417 0.690141
36 NGA GAL BGC 0.505882 0.818182
37 GAL NAG MAN 0.5 0.818182
38 NAG GAL 0.5 0.818182
39 GAL NAG 0.5 0.818182
40 GAL NAG GAL BGC 0.494624 0.854545
41 6Y2 0.494624 0.7
42 NAG NAG BMA MAN NAG 0.490385 0.894737
43 UMG 0.49 0.761905
44 AH0 NAG 0.488889 0.786885
45 NAG GAL NAG 0.483146 0.872727
46 MAN MAN NAG 0.483146 0.854545
47 TCG 0.477778 0.765625
48 NAG NGA 0.47561 0.872727
49 NAG A2G 0.47561 0.872727
50 NAG MBG 0.47561 0.821429
51 NAG NAG BMA MAN 0.474227 0.910714
52 NAG NAG BMA MAN MAN NAG NAG 0.472727 0.894737
53 GUM 0.47 0.761905
54 NAG GAL GAL NAG GAL 0.467391 0.872727
55 NAG MAN BMA 0.465909 0.818182
56 NAG AH0 0.463158 0.816667
57 NAG NAG BMA BMA 0.463158 0.87931
58 NAG BMA NAG MAN MAN NAG NAG 0.462264 0.857143
59 NGT NAG 0.461538 0.738462
60 GAL NGA A2G 0.45977 0.872727
61 MAG 0.459459 0.767857
62 2F8 0.459459 0.767857
63 NAG MAN BMA MAN NAG GAL 0.457143 0.872727
64 NAG GAL GAL NAG 0.451613 0.872727
65 GAL NAG GAL NAG GAL NAG 0.451613 0.857143
66 NAG GAL BGC 0.450549 0.818182
67 NA1 NAA AMI 0.447619 0.680556
68 NAG MAN 0.447059 0.821429
69 LAT NAG GAL 0.446809 0.818182
70 GLC GAL NAG GAL 0.446809 0.818182
71 NAG MAN MMA 0.444444 0.821429
72 NGA GLA GAL BGC 0.442105 0.818182
73 NAG NAG BMA MAN MAN NAG GAL NAG 0.441441 0.857143
74 SN5 SN5 0.435294 0.728814
75 NAG NM9 0.434783 0.859649
76 NAG MAN BMA NDG MAN NAG GAL 0.432432 0.857143
77 JXD 0.431193 0.662162
78 NAG MAN MAN 0.430108 0.818182
79 NAG MAN MAN MAN NAG 0.428571 0.872727
80 FUC GAL NAG A2G 0.425743 0.857143
81 A2G GAL NAG FUC 0.425743 0.857143
82 NAG MUB 0.425532 0.875
83 NAG AMU 0.425532 0.875
84 ALA NAG AH0 DAL 0.424528 0.803279
85 NGA GAL FUC 0.423913 0.836364
86 A2G GAL FUC 0.423913 0.836364
87 A2G GLA FUC 0.423913 0.836364
88 FUC GAL A2G 0.423913 0.836364
89 FUC GLA A2G 0.423913 0.836364
90 NDG BDP BDP NPO NDG 0.423423 0.7
91 NAG NAG BMA MAN MAN 0.423077 0.872727
92 GAL NOK 0.420455 0.912281
93 FHY 0.42 0.8
94 GN1 0.417722 0.661538
95 NG1 0.417722 0.661538
96 GYU 0.411765 0.816667
97 FUC C4W NAG BMA MAN NAG 0.410256 0.877193
98 FUC BGC GAL NAG GAL 0.409524 0.836364
99 FUC C4W NAG BMA 0.409524 0.877193
100 FUC BGC GAL NAG 0.405941 0.836364
101 MMA MAN NAG MAN NAG NAG 0.405941 0.842105
102 ASN NAG NAG BMA MAN MAN NAG NAG 0.404959 0.896552
103 NLC 0.404762 0.818182
104 GAL NDG 0.404762 0.818182
105 NDG GAL 0.404762 0.818182
106 8VZ 0.404762 0.857143
107 BMA Z4Y NAG 0.40404 0.803571
108 SN5 SN5 NGT 0.40404 0.666667
109 GLC FUC GAL FUC A2G 0.401961 0.821429
110 BGC FUC GAL FUC A2G 0.401961 0.821429
111 NAG NAG BMA MAN MAN MAN MAN 0.401709 0.910714
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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