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Receptor
PDB id Resolution Class Description Source Keywords
2HRL 1.85 Å NON-ENZYME: SIGNAL_HORMONE SIGLEC-7 IN COMPLEX WITH GT1B HOMO SAPIENS IG-LIKE DOMAIN SIGLEC GANGLIOSIDE SIGLEC-7 CELL ADHESION
Ref.: SIGLEC-7 UNDERGOES A MAJOR CONFORMATIONAL CHANGE WH COMPLEXED WITH THE {ALPHA}(2,8)-DISIALYLGANGLIOSIDE J.BIOL.CHEM. V. 281 32774 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:1;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
SIA GAL SIA BGC NGA CEQ A:202;
Valid;
none;
submit data
1210.22 n/a [Si](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HRL 1.85 Å NON-ENZYME: SIGNAL_HORMONE SIGLEC-7 IN COMPLEX WITH GT1B HOMO SAPIENS IG-LIKE DOMAIN SIGLEC GANGLIOSIDE SIGLEC-7 CELL ADHESION
Ref.: SIGLEC-7 UNDERGOES A MAJOR CONFORMATIONAL CHANGE WH COMPLEXED WITH THE {ALPHA}(2,8)-DISIALYLGANGLIOSIDE J.BIOL.CHEM. V. 281 32774 2006
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 1O7S - NDG C8 H15 N O6 CC(=O)N[C@....
2 2G5R - NXD C14 H23 N3 O10 CC(=O)N[C@....
3 2HRL - SIA GAL SIA BGC NGA CEQ n/a n/a
4 2DF3 - SIA NAG GAL SIA n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 1O7S - NDG C8 H15 N O6 CC(=O)N[C@....
2 2G5R - NXD C14 H23 N3 O10 CC(=O)N[C@....
3 2HRL - SIA GAL SIA BGC NGA CEQ n/a n/a
4 2DF3 - SIA NAG GAL SIA n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 1O7S - NDG C8 H15 N O6 CC(=O)N[C@....
2 2G5R - NXD C14 H23 N3 O10 CC(=O)N[C@....
3 2HRL - SIA GAL SIA BGC NGA CEQ n/a n/a
4 2DF3 - SIA NAG GAL SIA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA GAL SIA BGC NGA CEQ; Similar ligands found: 68
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GAL SIA BGC NGA CEQ 1 1
2 BGC GAL CEQ SLB NGA GAL SIA SIA 0.783217 0.953846
3 SIA GAL SIA BGC NGA 0.639456 0.815385
4 SIA GAL SIA GLC NGA 0.639456 0.815385
5 SIA SIA GLA BGC 0.594406 0.815385
6 BGC SIA SIA GAL 0.594406 0.815385
7 SIA SIA GAL NGA GAL SIA 0.577181 0.815385
8 SIA SIA GAL NGA GAL 0.552632 0.815385
9 BGC GAL SIA NGA 0.544218 0.8
10 GAL BGC SIA NGA 0.544218 0.8
11 SIA GAL BGC NGA 0.544218 0.8
12 SIA SIA GAL 0.536232 0.815385
13 SIA GAL BGC NGA GAL 0.526316 0.8
14 BGC GAL SIA NGA GAL 0.526316 0.8
15 GAL NGA GAL BGC SIA 0.526316 0.8
16 GAL NGA SIA GAL BGC 0.526316 0.8
17 BGC GAL SIA NGA GAL SIA 0.519737 0.8
18 BGC GAL SIA SIA GAL NGA 0.519737 0.8
19 GAL BGC SIA 0.496504 0.769231
20 GLA GLC SIA 0.496504 0.769231
21 SIA GAL GLC 0.496504 0.769231
22 BGC GAL SIA 0.496504 0.769231
23 SIA GAL BGC 0.496504 0.769231
24 BGC SIA GAL 0.496504 0.769231
25 SIA GAL NGA 0.493056 0.8
26 BGC 18C GAL NGA SIA GAL 0.491713 0.867647
27 GAL SIA NGA GAL SIA 0.489933 0.8
28 SIA GAL NAG 0.486301 0.846154
29 NAG SIA GAL 0.486111 0.8
30 GAL SIA NGA GAL 0.48 0.8
31 SIA GAL NGA GAL 0.48 0.8
32 SIA GAL BGC 16C 0.476471 0.867647
33 BGC 18C GAL SIA 0.47093 0.867647
34 SIA GAL MAG FUC 0.467532 0.8
35 SIA SIA SIA 0.460432 0.8
36 SIA GAL NAG FUC 0.458065 0.8
37 SIA GLA NAG FUC 0.458065 0.8
38 SIA GAL NDG FUC 0.458065 0.8
39 NAG FUC SIA GAL 0.458065 0.8
40 FUC NDG GAL SIA 0.458065 0.8
41 NDG FUC SIA GAL 0.458065 0.8
42 SIA SIA SIA SIA SIA SIA SIA 0.455882 0.8
43 SLB SIA SIA 0.455882 0.8
44 SIA GAL NGS 0.454545 0.679487
45 NAG GAL NGC 0.453947 0.8
46 NGA GAL SIA 0.44898 0.8
47 SIA GAL A2G 0.44898 0.8
48 SLB SIA 0.448529 0.8
49 SIA SIA 0.448529 0.8
50 SIA GAL NDG SIA 0.448052 0.846154
51 GAL SIA 0.434783 0.769231
52 MN0 GAL GLC 0.430464 0.769231
53 SIA GLA NGS FUC 0.430303 0.679487
54 SIA GAL NAG GAL 0.428571 0.815385
55 GAL NGA GAL SIA 0.423077 0.815385
56 SLT 0.422819 0.753846
57 SIA GAL NAG SIA 0.420382 0.815385
58 SIA GAL 0.41844 0.769231
59 SIA 2FG 0.415493 0.724638
60 NGC GAL NGA POL AZI 0.414634 0.697368
61 4U2 0.413333 0.784615
62 NAG GAL SIA 0.411765 0.815385
63 SIA GAL NAG GAL GLC 0.409639 0.815385
64 SIA GAL NAG GAL BGC 0.409639 0.815385
65 BGC GAL NAG SIA GAL 0.409639 0.815385
66 SIA 2FG NAG 0.409091 0.753623
67 GAL NAG SIA GAL 0.403727 0.815385
68 SIA NAG GAL 0.4 0.846154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HRL; Ligand: SIA GAL SIA BGC NGA CEQ; Similar sites found with APoc: 148
This union binding pocket(no: 1) in the query (biounit: 2hrl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1SS4 GSH None
2 4Q0P 0MK None
3 3M3E GAL A2G NPO None
4 5JSP DQY None
5 3IWD M2T None
6 5A89 FMN None
7 2UX9 FMN None
8 1RGE 2GP None
9 3WG3 A2G GAL NAG FUC None
10 5XDT MB3 None
11 5KJW 53C None
12 4IPH 1FJ None
13 4J6W CTP None
14 1C1L GAL BGC None
15 3D72 FAD None
16 1R1Q ACE ARG GLU PTR VAL ASN VAL None
17 2YJ0 420 None
18 3IS2 FAD None
19 5N87 N66 1.5748
20 1I7M CG 1.5748
21 1SQL GUN 1.5748
22 3F5A SIA GAL NAG 1.5748
23 1SU2 ATP 1.5748
24 1LBF 137 1.5748
25 4CS4 ANP 1.5748
26 3DZ6 M8E 2.3622
27 4L4J NAG NAG BMA MAN NAG 2.3622
28 1ZX5 LFR 2.3622
29 3NV3 GAL NAG MAN 2.3622
30 5IXH OTP 2.3622
31 1I82 BGC BGC 2.3622
32 4YZC STU 2.3622
33 6GNO XDI 3.14961
34 5HA0 LTD 3.14961
35 4IGQ THR M3L GLN 3.14961
36 2AMV BIN 3.14961
37 5IXG OTP 3.14961
38 1UNB PN1 3.14961
39 1UNB AKG 3.14961
40 2D6M LBT 3.14961
41 3VV1 GAL FUC 3.14961
42 1YQZ FAD 3.93701
43 2YNE NHW 3.93701
44 2YNE YNE 3.93701
45 1JG9 GLC 3.93701
46 3PE2 E1B 3.93701
47 4MNS 2AX 3.93701
48 2CYE COA 3.93701
49 5LIA 6XN 3.93701
50 4GJ3 0XP 3.93701
51 2HBL AMP 3.93701
52 2C49 ADN 3.93701
53 4Z87 GDP 3.93701
54 3DGY 2GP 4.12371
55 2VL1 GLY GLY 4.72441
56 4X17 SIA SIA 4.72441
57 4X17 SIA 4.72441
58 6D61 4AA 4.72441
59 1LZR NAG NAG NAG NAG 4.72441
60 5LYH 7B8 4.72441
61 2CM4 RCL 4.72441
62 3BWR GAL NGA SIA GAL BGC 4.72441
63 1XF1 CIT 4.72441
64 4XIZ LPP 4.72441
65 3WV6 GAL BGC 5.51181
66 2WSA 646 5.51181
67 2WSA MYA 5.51181
68 3N0Y APC 5.51181
69 5F2T PLM 5.51181
70 2ZHL NAG GAL GAL NAG 5.51181
71 4RFM 3P6 5.51181
72 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 6.29921
73 3E85 BSU 6.29921
74 3QRC SCR 6.29921
75 5Y72 DST 6.29921
76 4P8K FAD 6.29921
77 4P8K 38C 6.29921
78 5IVE 6E8 6.29921
79 5A3T MMK 6.29921
80 1UWZ THU 6.29921
81 1NBU PH2 6.72269
82 5U98 1KX 7.07071
83 6DQU GLY ILE ILE ASN THR LEU 7.08661
84 2GJ5 VD3 7.08661
85 4OYA 1VE 7.08661
86 2ART LPA AMP 7.08661
87 5DQ8 FLF 7.08661
88 6C1S EFV 7.08661
89 4RGQ NDP 7.08661
90 4U31 MVP 7.08661
91 3MTX PGT 7.08661
92 6FTB M0E 7.87402
93 5TVF CGQ 7.87402
94 5XVG 8FX 7.87402
95 3LVW GSH 7.87402
96 5FP4 YC8 7.87402
97 1BHX ASP PHE GLU GLU ILE 8.57143
98 4WVW SLT 8.66142
99 3P7N FMN 8.66142
100 3WUC GLC GAL 8.66142
101 6G9I CXX 8.66142
102 5H9P TD2 8.66142
103 1VA6 P2S 8.66142
104 1VA6 ADP 8.66142
105 5ODY 9SK 8.66142
106 6FA4 D1W 8.66142
107 4YLZ LAT NAG GAL 8.66142
108 2BKL ZAH 9.44882
109 5F3I 5UJ 9.44882
110 1GQG DCD 9.44882
111 3H0L ADP 9.44882
112 5OCG 9R5 9.44882
113 3A5Z KAA 9.44882
114 3A5Y KAA 9.44882
115 1ZB6 GST 10.2362
116 1ZB6 DIN 10.2362
117 2HKA C3S 10.2362
118 3QOX SAH 10.2362
119 43CA NPO 11.5044
120 4EUO ABU 11.811
121 5T7I LAT NAG GAL 11.811
122 3UA1 08Y 11.811
123 2Z6D FMN 12.5984
124 1KQR MNA 12.5984
125 1PZO CBT 13.3858
126 1ERB ETR 13.3858
127 1U2Z SAH 13.3858
128 4NS0 PIO 14.1732
129 5GLT BGC GAL NAG GAL 14.1732
130 5KD6 LBU 14.1732
131 5KD6 6C7 14.1732
132 4K55 H6P 14.5161
133 1FFU CDP 15.748
134 4R3U 3KK 16.5354
135 4R3U 3HC 16.5354
136 5LRT ADP 17.3228
137 1IS3 LAT 17.3228
138 5L9G MO0 18.8976
139 5VM0 9EG 19.685
140 4HWT 1B2 20.4724
141 4B7H NDP 22.8346
142 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 23.6842
143 6BE3 NAG 27.5591
144 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 28.3465
145 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 32.2835
146 5NIU 8YZ 34.6457
147 2BVE PH5 38.5827
148 5LFV SIA GAL NAG 39.3701
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