Receptor
PDB id Resolution Class Description Source Keywords
1K7V 2.2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE ANALYSIS OF CROSSLINKED-WGA3/GLCNACBETA1,6 4GLC TRITICUM AESTIVUM HEVEIN-TYPE FOLD SUGAR BINDING PROTEIN
Ref.: INTERACTIONS OF WHEAT-GERM AGGLUTININ WITH GLCNAC B 1,6GAL SEQUENCE BIOCHIM.BIOPHYS.ACTA V.1569 10 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC GAL NAG C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
545.491 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1K7V 2.2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE ANALYSIS OF CROSSLINKED-WGA3/GLCNACBETA1,6 4GLC TRITICUM AESTIVUM HEVEIN-TYPE FOLD SUGAR BINDING PROTEIN
Ref.: INTERACTIONS OF WHEAT-GERM AGGLUTININ WITH GLCNAC B 1,6GAL SEQUENCE BIOCHIM.BIOPHYS.ACTA V.1569 10 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 1K7V - BGC GAL NAG n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 1K7V - BGC GAL NAG n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 1K7V - BGC GAL NAG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC GAL NAG; Similar ligands found: 165
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL NAG 1 1
2 BGC GAL GLA NGA 0.927536 1
3 BGC GAL NAG GAL 0.780822 1
4 NAG GAL NAG 0.777778 0.9375
5 BGC GAL NGA 0.771429 1
6 BGC GAL GLA NGA GAL 0.74026 1
7 GLC GAL NAG GAL FUC A2G 0.719101 0.918367
8 BMA MAN NAG 0.671053 1
9 BGC GAL NAG GAL FUC 0.662791 0.978261
10 BGC FUC GAL NAG 0.662651 0.978261
11 BGC GAL GLA 0.661765 0.733333
12 NAG NAG BMA MAN NAG 0.658824 0.918367
13 GAL NAG GAL NAG GAL 0.658228 0.9375
14 NAG GAL NAG GAL 0.658228 0.9375
15 NAG GAL NAG GAL NAG GAL 0.658228 0.918367
16 BGC GAL NAG NAG GAL GAL 0.655172 0.9375
17 MBG NAG 0.647887 0.957447
18 BGC GAL FUC A2G 0.647059 0.978261
19 BGC GAL NGA GAL 0.641026 1
20 GLC GAL NAG GAL FUC GLA 0.626374 0.978261
21 BGC BGC BGC BGC BGC BGC BGC BGC 0.625 0.733333
22 NAG GAL GAL 0.618421 1
23 GAL NGA A2G 0.618421 0.9375
24 BGC GAL NAG GAL FUC FUC 0.615385 0.957447
25 GDL NAG 0.60274 0.9375
26 MAN NAG 0.597222 1
27 GAL NAG GAL 0.594937 1
28 BGC FUC GAL NAG GAL 0.582418 0.978261
29 MMA MAN NAG 0.575 0.957447
30 MBG A2G 0.573333 0.957447
31 NAG NAG NAG NAG NAG 0.571429 0.918367
32 NDG NAG NAG NAG NAG 0.571429 0.918367
33 NAG NAG NAG NAG NAG NAG 0.571429 0.918367
34 NAG NAG NAG NAG NAG NAG NAG NAG 0.571429 0.918367
35 A2G NAG 0.56 0.9375
36 NDG BMA MAN MAN NAG GAL NAG 0.55 0.918367
37 NDG BMA MAN MAN NAG MAN MAN 0.544554 0.9375
38 NAG NAG BMA MAN MAN NAG GAL NAG 0.544554 0.918367
39 NAG NAG BMA MAN 0.544444 0.865385
40 MAN NAG GAL 0.54321 1
41 GAL NGA 0.525641 0.93617
42 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.521127 0.733333
43 MAN BMA BMA BMA BMA BMA BMA 0.521127 0.733333
44 GLC GLC GLC GLC BGC GLC GLC 0.521127 0.733333
45 BMA MAN MAN NAG GAL NAG 0.520408 0.9375
46 NAG GAL 0.52 1
47 BGC GAL SIA NAG 0.518519 0.865385
48 NAG NAG MAN MAN MAN 0.515789 0.9375
49 BGC GAL NAG GAL SIA 0.513274 0.849057
50 GAL FUC A2G 0.511905 0.978261
51 BGC FUC GAL FUC A2G 0.51087 0.957447
52 NDG NAG 0.506329 0.918367
53 NAG BMA MAN MAN NAG GAL NAG GAL 0.5 0.918367
54 BMA Z4Y NAG 0.5 0.978261
55 MAN MAN MAN NAG NAG 0.494505 0.9375
56 AMU NAG 0.494253 0.9
57 NAG NAG NAG NAG NAG NAG NAG 0.488372 0.849057
58 NAG NAG NAG 0.488372 0.849057
59 NAG NAG NAG NAG 0.488372 0.849057
60 MAN MAN NAG 0.488372 0.957447
61 BGC GAL GLA NGA GAL SIA 0.482456 0.865385
62 NAG BDP NAG BDP NAG BDP NAG 0.478723 0.9
63 Z3Q NGA 0.477273 0.762712
64 NAG NGO 0.476744 0.849057
65 NAG NAG BMA MAN MAN NAG NAG 0.476636 0.849057
66 GAL NAG 0.475 1
67 GLC BGC BGC BGC 0.472973 0.733333
68 BGC BGC BGC BGC BGC 0.472973 0.733333
69 BGC BGC BGC BGC BGC BGC 0.472973 0.733333
70 BGC BGC BGC 0.472973 0.733333
71 BGC BGC BGC BGC BGC BGC BGC 0.472973 0.733333
72 NAG BMA MAN MAN MAN MAN 0.46875 1
73 NGT NAG 0.465909 0.775862
74 2F8 0.464789 0.893617
75 MAG 0.464789 0.893617
76 NAG GAL FUC FUC A2G 0.463918 0.918367
77 NAG FUC GAL FUC A2G 0.463918 0.918367
78 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.462963 0.9375
79 BMA BMA BMA BMA 0.4625 0.733333
80 A2G GAL 0.461538 1
81 TVD GAL 0.461538 0.918367
82 GAL 2NA NAG 0.460784 0.882353
83 A2G GAL NAG 0.460674 0.9375
84 AH0 NAG 0.460674 0.833333
85 NAG NAG BMA 0.460674 0.865385
86 BGC GAL FUC GLA 0.45977 0.755556
87 BGC GAL SIA NGA SIA 0.459016 0.849057
88 3QL 0.458824 0.865385
89 C4W NAG FUC BMA MAN 0.457143 0.865385
90 SN5 SN5 0.45679 0.803922
91 GAL NAG FUC GAL 0.456522 0.978261
92 GLA NAG GAL FUC 0.456522 0.978261
93 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.455446 1
94 NM9 NAG 0.454545 0.882353
95 1GN ACY GAL 1GN BGC ACY GAL BGC 0.453608 0.9375
96 NAG NAG BMA BMA 0.451613 0.833333
97 GLC GAL BGC FUC 0.451219 0.755556
98 BGC GAL FUC 0.451219 0.755556
99 MA8 0.451219 0.843137
100 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.45098 1
101 Z4S NAG NAG 0.450549 0.849057
102 NAG NOJ NAG 0.450549 0.818182
103 NAG NOJ NAG NAG 0.450549 0.803571
104 NAG GAL BGC GAL 0.449438 1
105 NAG NAG NAG TMX 0.449438 0.775862
106 NAG GAL GLC NAG GLC RAM 0.446809 0.9375
107 MAN NAG PO4 NGA PO4 0.445652 0.789474
108 GAL NGA GAL SIA 0.445455 0.865385
109 YZ0 MAN MAN NAG MAN 0.444444 0.957447
110 BGC GLC GLC 0.444444 0.733333
111 BGC GAL SIA NGA GAL 0.444444 0.865385
112 MGC GAL 0.443038 0.957447
113 C4W NAG FUC BMA MAN MAN NAG 0.440678 0.865385
114 GN1 0.44 0.75
115 NG1 0.44 0.75
116 NDG GLA NAG GLC RAM 0.439252 0.918367
117 NDG NAG GLA NAG GLC RAM 0.439252 0.918367
118 AMV NAG AMU NAG 0.4375 0.882353
119 NAG NGT NAG 0.43617 0.762712
120 6Y2 0.43617 0.703125
121 LEC NGA 0.43617 0.703125
122 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.435294 0.733333
123 BMA BMA BMA BMA GLA 0.435294 0.733333
124 HSH A2G FUC 0.43299 0.818182
125 NAG ASN NAG BMA MAN MAN NAG NAG 0.431034 0.818182
126 ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG 0.431034 0.833333
127 GUM 0.43 0.803571
128 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.429752 0.775862
129 NAG NAG BMA MAN MAN MAN MAN 0.428571 0.865385
130 NAG GAL NAG GAL SIA 0.428571 0.849057
131 NDG GLA GLC NAG GLC RAM 0.427273 0.918367
132 NAG BMA 0.426829 0.897959
133 GLC GAL EMB GAL MEC 0.425743 0.75
134 NAA AMI NAA 0.424242 0.692308
135 AO3 0.424242 0.692308
136 BGC GAL SIA NGA GAL SIA 0.423729 0.865385
137 C4W NAG FUC BMA MAN MAN NAG NAG 0.423729 0.865385
138 GLC GLC GLC GLC GLC 0.423529 0.733333
139 BGC GLC GLC GLC 0.423529 0.733333
140 GAL NAG GAL FUC FUC 0.42268 0.957447
141 MMA MAN NAG MAN NAG NAG 0.42268 0.9
142 MAN MAN MAN GLC 0.421687 0.733333
143 UMG 0.421569 0.803571
144 NAG AH0 0.421053 0.833333
145 NAG GAL FUC GLA 0.421053 0.978261
146 MAN MAN M6P 0.418605 0.611111
147 GLC GAL NGC 0.416667 0.862745
148 NAG GAL FUC A2G 0.41573 0.978261
149 NAG G6S 0.41573 0.725806
150 MBG GAL 0.413333 0.73913
151 3YW 0.4125 0.913043
152 BGC GAL SIA SIA 0.410256 0.849057
153 ARE 0.407767 0.836735
154 AAO 0.407767 0.836735
155 GAL SIA NGA 0.407407 0.865385
156 BGC GAL SIA 0.407407 0.882353
157 NAG NAG FUL BMA MAN MAN NAG GAL 0.40678 0.849057
158 GAL GLA 0.405405 0.733333
159 NAG FUC GAL 0.404494 0.978261
160 FUC GAL 0.402597 0.733333
161 GLC GLC AC1 0.402439 0.851064
162 GDL PHJ NAG 0.4 0.737705
163 GLC GLC FRU 0.4 0.66
164 NAG GAL UNU 0.4 0.918367
165 BDP NPO NDG BDP NDG 0.4 0.703125
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GAL NAG; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GLC GAL GLA 0.8556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1K7V; Ligand: BGC GAL 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: 1k7v.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1K7V; Ligand: BGC GAL NAG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1k7v.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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