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Receptor
PDB id Resolution Class Description Source Keywords
4DS0 1.56 Å NON-ENZYME: OTHER CELL ATTACHMENT PROTEIN VP8* OF A HUMAN ROTAVIRUS SPECIFICAL INTERACTS WITH A-TYPE HISTO-BLOOD GROUP ANTIGEN ROTAVIRUS SP. OTAVIRUS VIRAL PROTEIN CELL ATTACHMENT FACTOR HISTO BLOODANTIGEN GALECTIN-FOLD
Ref.: CELL ATTACHMENT PROTEIN VP8* OF A HUMAN ROTAVIRUS SPECIFICALLY INTERACTS WITH A-TYPE HISTO-BLOOD GROU ANTIGEN. NATURE V. 485 256 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A2G GAL NAG FUC A:301;
Valid;
none;
submit data
732.686 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DS0 1.56 Å NON-ENZYME: OTHER CELL ATTACHMENT PROTEIN VP8* OF A HUMAN ROTAVIRUS SPECIFICAL INTERACTS WITH A-TYPE HISTO-BLOOD GROUP ANTIGEN ROTAVIRUS SP. OTAVIRUS VIRAL PROTEIN CELL ATTACHMENT FACTOR HISTO BLOODANTIGEN GALECTIN-FOLD
Ref.: CELL ATTACHMENT PROTEIN VP8* OF A HUMAN ROTAVIRUS SPECIFICALLY INTERACTS WITH A-TYPE HISTO-BLOOD GROU ANTIGEN. NATURE V. 485 256 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4DS0 - A2G GAL NAG FUC n/a n/a
2 4DRV - A2G GLA FUC n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4DS0 - A2G GAL NAG FUC n/a n/a
2 4DRV - A2G GLA FUC n/a n/a
3 5CB7 - A2G GLA FUC n/a n/a
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3TB0 - MN0 C12 H21 N O10 CO[C@@]1(C....
2 2P3I Kd = 0.33 mM MNA C12 H21 N O9 CC(=O)N[C@....
3 2P3J - MNA C12 H21 N O9 CC(=O)N[C@....
4 2P3K - MNA C12 H21 N O9 CC(=O)N[C@....
5 4DS0 - A2G GAL NAG FUC n/a n/a
6 4DRV - A2G GLA FUC n/a n/a
7 4YG0 - GAL NAG GAL BGC n/a n/a
8 4YFZ - GAL NAG GAL BGC n/a n/a
9 5YMS - NAG C8 H15 N O6 CC(=O)N[C@....
10 5YMT - GAL NAG GAL GLC n/a n/a
11 5VKS - GLC NAG GAL GAL FUC n/a n/a
12 5VKI - THR NGA GAL NAG n/a n/a
13 3TAY Kd = 0.42 mM MN0 C12 H21 N O10 CO[C@@]1(C....
14 3SIT - SIA GAL GLC n/a n/a
15 5CA6 - PLM C16 H32 O2 CCCCCCCCCC....
16 2I2S - MNA C12 H21 N O9 CC(=O)N[C@....
17 3SIS - MN0 GAL GLC n/a n/a
18 4YG6 - GAL NAG GAL BGC n/a n/a
19 5CB7 - A2G GLA FUC n/a n/a
20 5VX9 - FUC GAL NAG GAL BGC n/a n/a
21 5VX5 - FUC GAL NAG GAL BGC n/a n/a
22 1KQR - MNA C12 H21 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A2G GAL NAG FUC; Similar ligands found: 169
No: Ligand ECFP6 Tc MDL keys Tc
1 A2G GAL NAG FUC 1 1
2 FUC GAL NAG A2G 1 1
3 A2G GAL BGC FUC 0.809524 0.938776
4 FUC GAL NAG A2G FUC 0.770115 1
5 NAG GAL FUC FUC A2G 0.770115 1
6 GLC FUC GAL FUC A2G 0.755814 0.959184
7 BGC FUC GAL FUC A2G 0.755814 0.959184
8 FUC GAL NDG 0.703704 0.938776
9 DR2 0.703704 0.938776
10 FUL GAL NAG 0.703704 0.938776
11 FUC GAL NAG 0.703704 0.938776
12 NAG GAL FUC 0.703704 0.938776
13 NDG GAL FUC 0.703704 0.938776
14 GAL NAG FUC 0.703704 0.938776
15 GLC GAL NAG GAL FUC A2G 0.683673 1
16 A2G GAL NAG FUC GAL GLC 0.683673 1
17 NAG GDL 0.675325 0.979592
18 CBS CBS 0.675325 0.979592
19 NDG NAG 0.675325 0.979592
20 CBS 0.675325 0.979592
21 FUC GLA A2G 0.674699 0.938776
22 FUC GAL A2G 0.674699 0.938776
23 A2G GAL FUC 0.674699 0.938776
24 A2G GLA FUC 0.674699 0.938776
25 NGA GAL FUC 0.674699 0.938776
26 NAG FUC 0.662338 0.897959
27 NAG GAL NAG 0.647059 0.979592
28 NAG NAG NAG NDG 0.641975 1
29 NAG NAG NAG NAG NAG 0.641975 1
30 NAG NAG NAG NAG NDG 0.641975 1
31 NAG NAG NAG NAG NAG NAG 0.641975 1
32 NDG NAG NAG 0.641975 1
33 NDG NAG NAG NDG 0.641975 1
34 NAG NAG NDG NAG 0.641975 1
35 NAG NAG NDG 0.641975 1
36 NAG NAG NAG NAG NAG NAG NAG NAG 0.641975 1
37 CTO 0.641975 1
38 NDG NAG NAG NAG 0.641975 1
39 BGA 0.62766 0.824561
40 FUC BGC GAL NAG 0.595745 0.938776
41 GLA GAL NAG FUC GAL GLC 0.584158 0.938776
42 BGC GLA GAL FUC 0.579545 0.693878
43 NLC 0.555556 0.918367
44 NDG GAL 0.555556 0.918367
45 GAL NDG 0.555556 0.918367
46 NAG GAL GAL NAG 0.554348 0.979592
47 GAL NAG GAL NAG GAL NAG 0.554348 1
48 NAG BMA NAG MAN MAN NAG NAG 0.537736 1
49 MAN BMA NAG 0.534091 0.918367
50 GLA GAL NAG 0.534091 0.918367
51 FUC NDG GAL FUC 0.532609 0.959184
52 GAL NAG FUC FUC 0.532609 0.959184
53 BDZ 0.532609 0.959184
54 FUC GAL NAG FUC 0.532609 0.959184
55 BCW 0.532609 0.959184
56 FUC GAL NDG FUC 0.532609 0.959184
57 FUC NAG GAL FUC 0.532609 0.959184
58 GAL NDG FUC FUC 0.532609 0.959184
59 NAG MAN BMA NDG MAN NAG GAL 0.53211 1
60 FUC BGC GAL NAG GAL 0.529412 0.938776
61 DR3 0.527473 0.938776
62 NAG NAG BMA MAN MAN NAG GAL NAG 0.527273 1
63 M5G 0.527273 0.979592
64 FUC GAL NAG GAL BGC 0.519608 0.938776
65 GLC NAG GAL GAL FUC 0.519608 0.938776
66 GAL GLC NAG GAL FUC 0.519608 0.938776
67 SN5 SN5 0.511628 0.811321
68 NGA GAL BGC 0.511111 0.918367
69 FUC NDG GAL 0.505495 0.938776
70 GAL NDG FUC 0.505495 0.938776
71 NAG MAN BMA 0.505495 0.918367
72 NAG GAL BGC 0.505376 0.918367
73 NAG A2G 0.5 0.979592
74 TCG 0.5 0.844828
75 NAG NGA 0.5 0.979592
76 NGA GLA GAL BGC 0.494845 0.918367
77 BGC GAL FUC 0.488636 0.693878
78 FUC GAL GLC 0.488636 0.693878
79 8B7 0.488636 0.693878
80 GLC GAL FUC 0.488636 0.693878
81 LAT FUC 0.488636 0.693878
82 GAL NAG 0.488372 0.918367
83 NAG GAL 0.488372 0.918367
84 NAG MAN MAN MAN NAG GAL NAG GAL 0.486239 1
85 MAN BMA NAG NAG MAN NAG GAL GAL 0.486239 1
86 BGC GAL NAG GAL FUC FUC 0.485981 0.959184
87 GLC GAL NAG GAL FUC FUC 0.485981 0.959184
88 FUC GAL NAG GAL FUC 0.485149 0.959184
89 NAG MAN MMA 0.483871 0.92
90 GAL NGA A2G 0.483516 0.979592
91 A2G MBG 0.477273 0.92
92 MBG A2G 0.477273 0.92
93 MAN MAN NAG 0.473684 0.882353
94 NAG NAG BMA MAN MAN 0.471698 0.979592
95 G6S NAG 0.468085 0.707692
96 FUC NAG 0.466667 0.849057
97 NAG MBG 0.465909 0.92
98 NAG MAN MAN MAN NAG 0.465347 0.979592
99 NAG AMU 0.463918 0.98
100 NAG MUB 0.463918 0.98
101 NAG MAN BMA MAN NAG GAL 0.463636 0.979592
102 GLA NAG GAL FUC 0.46 0.938776
103 GAL NAG GAL FUC 0.46 0.938776
104 NAG NAG NAG 0.458333 0.924528
105 NAG NAG NAG NAG 0.458333 0.924528
106 NGA GAL 0.455556 0.862745
107 GLA GLA FUC 0.454545 0.693878
108 GAL GAL FUC 0.454545 0.693878
109 LAT NAG GAL 0.454545 0.918367
110 FUC GLA GLA 0.454545 0.693878
111 GLA GAL FUC 0.454545 0.693878
112 GLC GAL NAG GAL 0.454545 0.918367
113 FUC GAL GLA 0.454545 0.693878
114 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.452991 0.979592
115 NAG BDP NAG BDP NAG BDP NAG 0.451923 0.98
116 NAG NDG 0.445652 0.886792
117 NAG NAG 0.445652 0.886792
118 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.445455 0.918367
119 NAG GAL GAL NAG GAL 0.444444 0.979592
120 MAG FUC GAL 0.442105 0.94
121 GAL NAG MAN 0.442105 0.918367
122 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.440367 0.98
123 FUC C4W NAG BMA MAN MAN NAG NAG 0.44 0.942308
124 Z4S NAG NAG 0.44 0.924528
125 NAG MAN MAN 0.438776 0.918367
126 UNU GAL NAG 0.435644 0.96
127 FUC BGC GAL 0.433333 0.693878
128 3QL 0.431579 0.90566
129 FUC C4W NAG BMA 0.431193 0.942308
130 DLD 0.43 0.813559
131 NAG BMA MAN MAN MAN MAN 0.429907 0.918367
132 FUC C4W NAG BMA MAN NAG 0.429752 0.942308
133 MMA MAN NAG MAN NAG NAG 0.428571 0.98
134 GAL NAG GAL BGC 0.427184 0.882353
135 NOJ NAG NAG 0.425743 0.857143
136 NOJ NAG NAG NAG 0.425743 0.875
137 BGB 0.424242 0.614035
138 GAL BGC NAG GAL 0.424242 0.918367
139 GAL NAG GAL 0.424242 0.882353
140 NAG MAN 0.423913 0.959184
141 FUC C4W NAG BMA MAN 0.422414 0.942308
142 BGC GAL NAG GAL 0.42 0.918367
143 GAL NAG GAL GLC 0.42 0.918367
144 FUC NAG TA5 0.419048 0.691176
145 FUC NAG GAL 0.418367 0.867925
146 NAG AMU NAG AMV 0.415094 0.960784
147 FUC NAG GLA GAL 0.415094 0.92
148 KPM 0.415094 0.923077
149 NAG NM9 0.414141 0.960784
150 NAG NAG NGT 0.413462 0.830508
151 BMA Z4Y NAG 0.413462 0.9
152 6Y2 0.413462 0.765625
153 HS2 0.412371 0.882353
154 FUC C4W NAG BMA MAN MAN NAG 0.410853 0.942308
155 NGT NAG 0.41 0.813559
156 WZ5 0.409091 0.92
157 NAG NAG BMA 0.405941 0.90566
158 AH0 NAG 0.405941 0.907407
159 NAG NDG BMA 0.405941 0.90566
160 NAG A2G GAL 0.405941 0.979592
161 NAG NAG BMA MAN MAN NAG NAG 0.404959 0.924528
162 GAL NGA GLA BGC GAL 0.403846 0.918367
163 NAG AMU ALA DGL 0.401709 0.907407
164 A2G GAL 0.4 0.918367
165 BEK GAL NAG 0.4 0.859649
166 GAL NGA 0.4 0.918367
167 8VZ 0.4 0.96
168 GAL A2G 0.4 0.918367
169 LEC NGA 0.4 0.765625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DS0; Ligand: A2G GAL NAG FUC; Similar sites found with APoc: 195
This union binding pocket(no: 1) in the query (biounit: 4ds0.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 5WXH ALA ARG THR M3L GLN THR ALA None
2 2FNU PMP UD1 None
3 4XJC TTP None
4 4K30 NLG None
5 3UEC ALA ARG TPO LYS None
6 5FVJ ACO None
7 2GTE VA None
8 3GYQ SAM None
9 2ZIF SAM None
10 6GEH FAD None
11 1WK9 TSB 1.36986
12 3BNK FMN 1.84049
13 4QVB F42 2.04082
14 3IES M24 2.45399
15 5UBG PRT 2.45399
16 5N5U AMP 2.45399
17 1USF NAP 2.45399
18 2VBQ BSJ 2.45399
19 1G27 BB1 2.45399
20 2IV3 UDP 2.45399
21 5N5U 7N8 2.45399
22 1LTH NAD 2.45399
23 3WR7 COA 2.45399
24 5BSR COA 3.06748
25 5BSR AMP 3.06748
26 3VO1 FAD 3.06748
27 4O6W ACE PRO LEU 2SO SER TPO NH2 3.06748
28 1SM4 FAD 3.06748
29 2RCU BUJ 3.06748
30 1V25 ANP 3.06748
31 3OYZ ACO 3.06748
32 3C2O NTM 3.06748
33 4Z5W TYS ILE TYS THR GLN 3.06748
34 4XDY NAI 3.06748
35 6GPC ARG 3.06748
36 5F5N NAD 3.06748
37 1FND A2P 3.06748
38 1FND FAD 3.06748
39 4WQM FAD 3.06748
40 2OKL BB2 3.06748
41 2PWY SAH 3.06748
42 4EOX 0S5 3.06748
43 3MHP FAD 3.68098
44 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 3.68098
45 5E4R NAP 3.68098
46 1QFY FAD 3.68098
47 1QFY NAP 3.68098
48 5OE4 3UK 3.68098
49 5W3K NDP 3.68098
50 5W3K 9TY 3.68098
51 4R57 ACO 3.68098
52 1U1J C2F 3.68098
53 1XDY MTE 3.68098
54 1VYP FMN 3.68098
55 1SOX MTE 3.68098
56 3N7H DE3 4
57 2HPL ASP ASP LEU TYR GLY 4
58 1PKK DCP 4.29448
59 1G51 AMO 4.29448
60 4Z3X 4KX 4.29448
61 1RE8 BD2 4.29448
62 4Z3X MTE 4.29448
63 5GXU FAD 4.29448
64 1GAW FAD 4.29448
65 6CEN ACE GLY VAL NLE ARG ILE NH2 4.29448
66 2Y4O DLL 4.29448
67 6FCX SAH 4.29448
68 1F20 FAD 4.29448
69 5L4S NAP 4.29448
70 5L4S 6KX 4.29448
71 2GU8 796 4.29448
72 1MDB AMP DBH 4.29448
73 1QXO FMN 4.29448
74 2VVL FAD 4.29448
75 3BQ5 HCS 4.29448
76 5L44 K26 4.29448
77 5C5H 4YB 4.29448
78 5J6C FMN 4.29448
79 4QLX KTC 4.29448
80 4WB6 ATP 4.29448
81 3EM0 CHD 4.34783
82 2BZZ AP5 4.44444
83 1NVM NAD 4.48718
84 2PN6 GLN 4.66667
85 3HDY FAD 4.90798
86 3HDY GDU 4.90798
87 3HDY FDA 4.90798
88 4EPM AMP 4.90798
89 3A4T SFG 4.90798
90 3WYJ H78 4.90798
91 5U61 7WG 4.90798
92 1SBR VIB 4.90798
93 1QHO MAL 4.90798
94 1BVY FMN 4.90798
95 4B0T ADP 4.90798
96 4Z2S NAG 4.92958
97 4Z2S NDG 4.92958
98 2OFE NAG 4.92958
99 2OFD NGA 4.92958
100 5V7P SAH 5.26316
101 5OQW A4E 5.51181
102 2RDG NDG FUC SIA GAL 5.52147
103 5FA6 FMN 5.52147
104 5FA6 FAD 5.52147
105 5FA6 NAP 5.52147
106 3FJO FAD 5.52147
107 3QFS FAD 5.52147
108 4LGY ADP 5.52147
109 2J3M ATP 5.52147
110 2J3M PRI 5.52147
111 1XOC VAL ASP SER LYS ASN THR SER SER TRP 5.52147
112 4GAH 0ET 6.13497
113 2XGT NSS 6.13497
114 5NWD 9C8 6.13497
115 1KZL CRM 6.13497
116 2BSA NAP 6.60066
117 2BSA FAD 6.60066
118 5X8G S0N 6.74847
119 5SWB NAG BMA MAN MAN MAN MAN 6.74847
120 4J4H NAI 6.74847
121 4RLQ 3SK 6.74847
122 5M6N 7H9 6.77966
123 3K9U ACO 6.91824
124 4MTI 2DX 6.95652
125 1U1B PAX 7.25806
126 5C83 4YN 7.27273
127 2RC5 FAD 7.36196
128 3JQQ FAD 7.36196
129 1D7O NAD 7.36196
130 1D7O TCL 7.36196
131 2Z8L NAG FUC SIA GAL 7.36196
132 1XCL SAH 7.36196
133 5VW2 NAP 7.97546
134 5VW2 FDA 7.97546
135 6C6O ENG 7.97546
136 1Q7E MET 7.97546
137 5VN0 FAD 7.97546
138 2VSL MAA LYS PRO PHE 8.33333
139 3QDU CBS CBS 8.39161
140 3QDX CBS 8.39161
141 3QDW NDG 8.39161
142 3QDY CBS 8.39161
143 4DQL NAP 8.58896
144 4DQL FAD 8.58896
145 4HVA 4HV 8.58896
146 2D7I UDP 8.58896
147 3O84 HTJ 9.20245
148 3UR0 SVR 9.20245
149 1X54 4AD 9.20245
150 5OJI NAP 9.20245
151 5OJI ISN 9.20245
152 3TCT 3MI 9.44882
153 5F1R 42O 9.81595
154 3NYQ MCA 9.81595
155 3NYQ AMP 9.81595
156 1TLL FAD 9.81595
157 1EP2 FAD 9.81595
158 1I1E DM2 9.81595
159 2PIA FMN 9.81595
160 3D78 NBB 10.084
161 2AZC 3TL 10.101
162 5WRI ASP PHE GLU ASP TYR GLU PHE ASP 10.3125
163 3A5Y KAA 10.4294
164 3A5Z KAA 10.4294
165 5LXI GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 10.5691
166 1KYV RBF 10.6918
167 5KOD AMP 11.0429
168 1NW4 IMH 11.0429
169 3H0L ADP 11.0429
170 1LDN NAD 11.0429
171 3DWQ NGC GAL NGA POL AZI 11.1111
172 3CM2 X23 11.5385
173 5WHT SIA 11.5942
174 5WHT SIA GAL 11.5942
175 5WHT SIA GAL GLC 11.5942
176 1UDY CS8 11.6564
177 1T36 ORN 11.6564
178 3UW4 MAA CHG PRO 0DQ 11.9565
179 6G96 ACO 12.2699
180 4GXQ ATP 12.2699
181 4FUT ATP 12.2699
182 5YLT SFG 12.8834
183 5YLT C7N 12.8834
184 3AHO 3A2 12.8834
185 4RHS SIA SIA GAL 13.1148
186 2BVE PH5 13.4454
187 3I9L N1C 14.7239
188 2KCE D16 14.7239
189 1EWY FAD 15.3061
190 1ZHS NAG NAG BMA MAN MAN 15.9292
191 5DK4 ATP 15.9509
192 5DK4 5BX 15.9509
193 4G6I RS3 16.5644
194 5H5J FAD 18.5567
195 1XVV CCQ 22.0859
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