Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NOJ NAG NAG NAG A:201;
Valid;
none;
Kd = 0.76 uM
773.763 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 NAG; Similar ligands found: 111
No: Ligand ECFP6 Tc MDL keys Tc
1 NOJ NAG NAG 1 0.982143
2 NOJ NAG NAG NAG 1 1
3 NAG NAG NAG NAG 0.62963 0.912281
4 NAG NAG NAG 0.62963 0.912281
5 NAG NAG NDG 0.623377 0.875
6 NAG NAG NAG NAG NAG NAG NAG NAG 0.623377 0.875
7 NAG NAG NAG NAG NAG 0.623377 0.875
8 NDG NAG NAG 0.623377 0.875
9 NAG NAG NAG NAG NDG 0.623377 0.875
10 NAG NAG NDG NAG 0.623377 0.875
11 NAG NAG NAG NAG NAG NAG 0.623377 0.875
12 NDG NAG NAG NAG 0.623377 0.875
13 NDG NAG NAG NDG 0.623377 0.875
14 NAG NAG NAG NDG 0.623377 0.875
15 CTO 0.623377 0.875
16 Z4S NAG NAG 0.619048 0.816667
17 NDG NAG 0.571429 0.857143
18 CBS 0.571429 0.857143
19 CBS CBS 0.571429 0.857143
20 NAG GDL 0.571429 0.857143
21 MBG A2G 0.544304 0.807018
22 A2G MBG 0.544304 0.807018
23 NAG NDG 0.54321 0.877193
24 NAG NAG 0.54321 0.877193
25 NOJ GLC 0.533333 0.803571
26 NAG NAG NGT 0.527473 0.769231
27 3QL 0.52381 0.8
28 NAG NAG BMA 0.522727 0.894737
29 NAG NDG BMA 0.522727 0.894737
30 NGA GAL 0.518519 0.821429
31 DLD 0.516854 0.809524
32 GAL NAG GAL 0.511364 0.839286
33 NAG AMU NAG AMV 0.510638 0.877193
34 NAA NAA AMI 0.510417 0.704225
35 AO3 0.510417 0.704225
36 NGA GAL BGC 0.505882 0.803571
37 GAL NAG MAN 0.5 0.803571
38 NAG GAL 0.5 0.803571
39 GAL NAG 0.5 0.803571
40 GAL NAG GAL BGC 0.494624 0.839286
41 6Y2 0.494624 0.714286
42 NAG NAG BMA MAN NAG 0.490385 0.912281
43 UMG 0.49 0.777778
44 AH0 NAG 0.488889 0.803279
45 NAG GAL NAG 0.483146 0.857143
46 MAN MAN NAG 0.483146 0.839286
47 TCG 0.477778 0.78125
48 NAG NGA 0.47561 0.857143
49 NAG A2G 0.47561 0.857143
50 NAG MBG 0.47561 0.807018
51 NAG NAG BMA MAN 0.474227 0.894737
52 NAG NAG BMA MAN MAN NAG NAG 0.472727 0.912281
53 GUM 0.47 0.777778
54 NAG GAL GAL NAG GAL 0.467391 0.857143
55 NAG MAN BMA 0.465909 0.803571
56 NAG AH0 0.463158 0.833333
57 NAG NAG BMA BMA 0.463158 0.896552
58 NAG BMA NAG MAN MAN NAG NAG 0.462264 0.875
59 NGT NAG 0.461538 0.753846
60 GAL NGA A2G 0.45977 0.857143
61 MAG 0.459459 0.754386
62 2F8 0.459459 0.754386
63 NAG MAN BMA MAN NAG GAL 0.457143 0.857143
64 NAG GAL GAL NAG 0.451613 0.857143
65 GAL NAG GAL NAG GAL NAG 0.451613 0.875
66 NAG GAL BGC 0.450549 0.803571
67 NA1 NAA AMI 0.447619 0.694444
68 NAG MAN 0.447059 0.839286
69 LAT NAG GAL 0.446809 0.803571
70 GLC GAL NAG GAL 0.446809 0.803571
71 NAG MAN MMA 0.444444 0.807018
72 NGA GLA GAL BGC 0.442105 0.803571
73 NAG NAG BMA MAN MAN NAG GAL NAG 0.441441 0.875
74 SN5 SN5 0.435294 0.716667
75 NAG NM9 0.434783 0.877193
76 NAG MAN BMA NDG MAN NAG GAL 0.432432 0.875
77 JXD 0.431193 0.675676
78 NAG MAN MAN 0.430108 0.803571
79 NAG MAN MAN MAN NAG 0.428571 0.857143
80 FUC GAL NAG A2G 0.425743 0.875
81 A2G GAL NAG FUC 0.425743 0.875
82 NAG MUB 0.425532 0.892857
83 NAG AMU 0.425532 0.892857
84 ALA NAG AH0 DAL 0.424528 0.819672
85 NGA GAL FUC 0.423913 0.821429
86 A2G GAL FUC 0.423913 0.821429
87 A2G GLA FUC 0.423913 0.821429
88 FUC GAL A2G 0.423913 0.821429
89 FUC GLA A2G 0.423913 0.821429
90 NDG BDP BDP NPO NDG 0.423423 0.714286
91 NAG NAG BMA MAN MAN 0.423077 0.857143
92 GAL NOK 0.420455 0.896552
93 FHY 0.42 0.816667
94 GN1 0.417722 0.676923
95 NG1 0.417722 0.676923
96 GYU 0.411765 0.803279
97 FUC C4W NAG BMA MAN NAG 0.410256 0.894737
98 FUC BGC GAL NAG GAL 0.409524 0.821429
99 FUC C4W NAG BMA 0.409524 0.894737
100 FUC BGC GAL NAG 0.405941 0.821429
101 MMA MAN NAG MAN NAG NAG 0.405941 0.859649
102 ASN NAG NAG BMA MAN MAN NAG NAG 0.404959 0.913793
103 NLC 0.404762 0.803571
104 GAL NDG 0.404762 0.803571
105 NDG GAL 0.404762 0.803571
106 8VZ 0.404762 0.842105
107 BMA Z4Y NAG 0.40404 0.789474
108 SN5 SN5 NGT 0.40404 0.681818
109 GLC FUC GAL FUC A2G 0.401961 0.839286
110 BGC FUC GAL FUC A2G 0.401961 0.839286
111 NAG NAG BMA MAN MAN MAN MAN 0.401709 0.894737
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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