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 1256 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 1068 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 (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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 3TAY Kd = 0.42 mM MN0 C12 H21 N O10 CO[C@@]1(C....
10 3SIT - SIA GAL GLC n/a n/a
11 5CA6 - PLM C16 H32 O2 CCCCCCCCCC....
12 2I2S - MNA C12 H21 N O9 CC(=O)N[C@....
13 3SIS - MN0 GAL GLC n/a n/a
14 4YG6 - GAL NAG GAL BGC n/a n/a
15 5CB7 - A2G GLA FUC n/a n/a
16 1KQR - MNA C12 H21 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A2G GAL NAG FUC; Similar ligands found: 171
No: Ligand ECFP6 Tc MDL keys Tc
1 A2G GAL NAG FUC 1 1
2 A2G GAL BGC FUC 0.809524 0.938776
3 NAG GAL FUC FUC A2G 0.770115 1
4 FUC GAL NAG A2G FUC 0.770115 1
5 GLC FUC GAL FUC A2G 0.755814 0.959184
6 BGC FUC GAL FUC A2G 0.755814 0.959184
7 NDG GAL FUC 0.703704 0.938776
8 FUL GAL NAG 0.703704 0.938776
9 FUC GAL NDG 0.703704 0.938776
10 DR2 0.703704 0.938776
11 FUC GAL NAG 0.703704 0.938776
12 A2G GAL NAG FUC GAL GLC 0.683673 1
13 GLC GAL NAG GAL FUC A2G 0.683673 1
14 NAG NDG 0.675325 0.979592
15 CBS 0.675325 0.979592
16 CBS CBS 0.675325 0.979592
17 NAG GDL 0.675325 0.979592
18 NGA GAL FUC 0.674699 0.938776
19 FUC GAL A2G 0.674699 0.938776
20 FUC GLA A2G 0.674699 0.938776
21 FUC GL0 A2G 0.674699 0.938776
22 A2G GLA FUC 0.674699 0.938776
23 A2G GAL FUC 0.674699 0.938776
24 NAG FUC 0.662338 0.897959
25 NAG GAL NAG 0.647059 0.979592
26 NAG NAG NAG NDG 0.641975 1
27 NAG NAG NAG NAG NDG NAG 0.641975 1
28 NAG NAG NAG NAG NDG 0.641975 1
29 NDG NAG NAG NAG 0.641975 1
30 NAG NAG NAG NAG NAG NAG 0.641975 1
31 NDG NAG NAG NDG NAG 0.641975 1
32 NAG NAG NAG NAG 0.641975 1
33 NAG NAG NAG NAG NAG NAG NAG NAG 0.641975 1
34 NAG NAG NAG 0.641975 1
35 NDG NAG NAG 0.641975 1
36 NAG NAG NAG NAG NAG 0.641975 1
37 CTO 0.641975 1
38 NAG NAG NDG 0.641975 1
39 NDG NAG NAG NDG 0.641975 1
40 BGA 0.62766 0.824561
41 FUC BGC GAL NAG 0.595745 0.938776
42 FUC GAL NAG A2G 0.59375 0.907407
43 GLA GAL NAG FUC GAL GLC 0.584158 0.938776
44 BGC GLA GAL FUC 0.579545 0.693878
45 GAL NDG 0.555556 0.918367
46 NLC 0.555556 0.918367
47 NDG GAL 0.555556 0.918367
48 GAL NAG GAL NAG GAL NAG 0.554348 1
49 NAG GAL GAL NAG 0.554348 0.979592
50 NAG NAG NAG NAG NAG NAG NAG 0.541667 0.907407
51 NAG BMA NAG MAN MAN NAG NAG 0.537736 1
52 NAG GAL GAL 0.534091 0.918367
53 MAN BMA NAG 0.534091 0.918367
54 GLA GAL NAG 0.534091 0.918367
55 GAL NDG FUC FUC 0.532609 0.959184
56 FUC GAL NAG FUC 0.532609 0.959184
57 BDZ 0.532609 0.959184
58 BCW 0.532609 0.959184
59 GAL NAG FUC FUC 0.532609 0.959184
60 FUC NAG GAL FUC 0.532609 0.959184
61 FUC NDG GAL FUC 0.532609 0.959184
62 FUC GAL NDG FUC 0.532609 0.959184
63 NAG MAN BMA NDG MAN NAG GAL 0.53211 1
64 FUC BGC GAL NAG GAL 0.529412 0.938776
65 DR3 0.527473 0.938776
66 NAG GAL FUC 0.527473 0.938776
67 M5G 0.527273 0.979592
68 FUC GAL NAG GAL BGC 0.519608 0.938776
69 SN5 SN5 0.511628 0.811321
70 NGA GAL BGC 0.511111 0.918367
71 NDG NAG 0.505747 1
72 GAL NAG FUC 0.505495 0.938776
73 FUC NAG GAL 0.505495 0.938776
74 FUC NDG GAL 0.505495 0.938776
75 GAL NDG FUC 0.505495 0.938776
76 NAG GAL BGC 0.505376 0.918367
77 NAG A2G 0.5 0.979592
78 CTO TMX 0.5 0.844828
79 TCG 0.5 0.844828
80 NAG NGA 0.5 0.979592
81 NGA GLA GAL BGC 0.494845 0.918367
82 FUC LAT 0.488636 0.693878
83 BGC GAL FUC 0.488636 0.693878
84 GLC GAL FUC 0.488636 0.693878
85 LAT FUC 0.488636 0.693878
86 FUC GAL GLC 0.488636 0.693878
87 GAL NAG 0.488372 0.918367
88 NAG GAL 0.488372 0.918367
89 NGA GAL 0.488372 0.918367
90 FUC NAG 0.488372 0.918367
91 NAG MAN GAL BMA NAG MAN NAG GAL 0.486239 1
92 NAG MAN MAN MAN NAG GAL NAG GAL 0.486239 1
93 NAG MAN GAL BMA NDG MAN NAG GAL 0.486239 1
94 MAN BMA NAG NAG MAN NAG GAL GAL 0.486239 1
95 BGC GAL NAG GAL FUC FUC 0.485981 0.959184
96 GLC GAL NAG GAL FUC FUC 0.485981 0.959184
97 FUC GAL NAG GAL FUC 0.485149 0.959184
98 NAG MAN MMA 0.483871 0.92
99 A2G MBG 0.477273 0.92
100 MBG A2G 0.477273 0.92
101 MAN NAG 0.476744 0.918367
102 MAN MAN NAG 0.473684 0.882353
103 NAG NAG BMA MAN MAN 0.471698 0.979592
104 MAN MAN NAG MAN NAG 0.471698 0.979592
105 FUC GAL MAG FUC 0.46875 0.94
106 G6S NAG 0.468085 0.714286
107 NAG MBG 0.465909 0.92
108 NAG MAN MAN MAN NAG 0.465347 0.979592
109 NAG MUB 0.463918 0.98
110 NAG AMU 0.463918 0.98
111 GAL NAG GAL FUC 0.46 0.938776
112 GLA NAG GAL FUC 0.46 0.938776
113 NAG NGO 0.457447 0.87037
114 GLA GLA FUC 0.454545 0.693878
115 GLA GAL FUC 0.454545 0.693878
116 FUC GLA GLA 0.454545 0.693878
117 FUC GAL GLA 0.454545 0.693878
118 GAL GAL FUC 0.454545 0.693878
119 GLC GAL NAG GAL 0.454545 0.918367
120 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.452991 0.979592
121 NAG GCU NAG GCU NAG GCU 5AX 0.451923 0.98
122 NAG BDP NAG BDP NAG BDP NAG 0.451923 0.98
123 NAG NAG 0.445652 0.886792
124 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.445455 0.918367
125 NAG GAL GAL NAG GAL 0.444444 0.979592
126 NAG BMA MAN MAN MAN MAN 0.442308 0.918367
127 GAL NAG MAN 0.442105 0.918367
128 MAG FUC GAL 0.442105 0.94
129 MAN NAG GAL 0.442105 0.918367
130 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.440367 0.98
131 NOJ NAG NAG 0.44 0.872727
132 NOJ NAG NAG NAG 0.44 0.890909
133 NAG MAN BMA 0.438776 0.918367
134 NAG MAN MAN 0.438776 0.918367
135 UNU GAL NAG 0.435644 0.96
136 FUC BGC GAL 0.433333 0.693878
137 3QL 0.431579 0.90566
138 GAL NGA A2G 0.430108 0.96
139 DLD 0.43 0.813559
140 MMA MAN NAG MAN NAG NAG 0.428571 0.98
141 GAL NAG GAL 0.424242 0.882353
142 BGB 0.424242 0.614035
143 GAL BGC NAG GAL 0.424242 0.918367
144 GAL NAG GAL BGC 0.42 0.918367
145 BGC GAL NAG GAL 0.42 0.918367
146 LAT NAG GAL 0.42 0.918367
147 NAG MAN GAL MAN MAN NAG GAL 0.418182 0.979592
148 NAG AMU NAG AMV 0.415094 0.960784
149 FUC NAG GLA GAL 0.415094 0.92
150 NAG NM9 0.414141 0.960784
151 6Y2 0.413462 0.765625
152 NAG NAG NGT 0.413462 0.830508
153 HS2 0.412371 0.882353
154 GCS GCS NAG 0.411765 0.901961
155 NGT NAG 0.41 0.813559
156 FUC GAL NGA 0.41 0.88
157 SGA MAG FUC 0.409524 0.71875
158 WZ5 0.409091 0.92
159 FUC NAG TA5 0.407767 0.701493
160 AH0 NAG 0.405941 0.907407
161 NAG NDG BMA 0.405941 0.90566
162 NAG NAG BMA 0.405941 0.90566
163 NAG NAG BMA MAN MAN NAG NAG 0.404959 0.924528
164 GAL NGA GLA BGC GAL 0.403846 0.918367
165 GAL NGA 0.4 0.918367
166 A2G GAL 0.4 0.918367
167 GAL A2G 0.4 0.918367
168 8VZ 0.4 0.96
169 LEC NGA 0.4 0.765625
170 RAM GLC GAL NAG NAG GLC 0.4 0.942308
171 BEK GAL NAG 0.4 0.859649
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: 135
This union binding pocket(no: 1) in the query (biounit: 4ds0.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5WXH ALA ARG THR M3L GLN THR ALA 0.001354 0.47226 None
2 3UEC ALA ARG TPO LYS 0.0006739 0.45912 None
3 2FNU PMP UD1 0.01593 0.44637 None
4 4XJC TTP 0.008798 0.44221 None
5 4K30 NLG 0.003918 0.43743 None
6 5FVJ ACO 0.02156 0.41914 None
7 2GTE VA 0.01556 0.41262 None
8 2ZIF SAM 0.04286 0.40148 None
9 1WK9 TSB 0.01894 0.40387 1.36986
10 4QVB F42 0.0253 0.40308 2.04082
11 3IES M24 0.02002 0.43254 2.45399
12 2VBQ BSJ 0.04305 0.41438 2.45399
13 1LTH NAD 0.031 0.40352 2.45399
14 5BSR COA 0.001844 0.51241 3.06748
15 5BSR AMP 0.001205 0.51241 3.06748
16 3VO1 FAD 0.005829 0.42985 3.06748
17 1V25 ANP 0.01092 0.42918 3.06748
18 4O6W ACE PRO LEU 2SO SER TPO NH2 0.01819 0.42784 3.06748
19 1SM4 FAD 0.007467 0.42358 3.06748
20 2RCU BUJ 0.04274 0.41998 3.06748
21 3C2O NTM 0.04521 0.41645 3.06748
22 4Z5W TYS ILE TYS THR GLN 0.0173 0.41569 3.06748
23 2PWY SAH 0.04217 0.40596 3.06748
24 1FND A2P 0.02739 0.4056 3.06748
25 1FND FAD 0.02739 0.4056 3.06748
26 4WQM FAD 0.03423 0.40542 3.06748
27 2OKL BB2 0.01145 0.40264 3.06748
28 3MHP FAD 0.006552 0.42886 3.68098
29 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 0.006806 0.42184 3.68098
30 5E4R NAP 0.02639 0.41739 3.68098
31 1QFY NAP 0.01884 0.41726 3.68098
32 1QFY FAD 0.01884 0.41726 3.68098
33 1U1J C2F 0.006251 0.40896 3.68098
34 1XDY MTE 0.02206 0.40523 3.68098
35 3N7H DE3 0.006142 0.48356 4
36 2HPL ASP ASP LEU TYR GLY 0.01579 0.40586 4
37 1G51 AMO 0.01046 0.44249 4.29448
38 4Z3X 4KX 0.02148 0.43361 4.29448
39 4Z3X MTE 0.02055 0.43361 4.29448
40 1RE8 BD2 0.02191 0.43353 4.29448
41 5GXU FAD 0.00909 0.42913 4.29448
42 1GAW FAD 0.006215 0.42207 4.29448
43 2Y4O DLL 0.03225 0.41289 4.29448
44 1F20 FAD 0.0104 0.41214 4.29448
45 5L4S 6KX 0.0475 0.41164 4.29448
46 5L4S NAP 0.0475 0.41164 4.29448
47 1MDB AMP DBH 0.02914 0.41082 4.29448
48 1QXO FMN 0.03565 0.41079 4.29448
49 3BQ5 HCS 0.04185 0.40462 4.29448
50 5L44 K26 0.03398 0.40405 4.29448
51 5C5H 4YB 0.02382 0.40339 4.29448
52 4QLX KTC 0.04189 0.40109 4.29448
53 4WB6 ATP 0.03109 0.40005 4.29448
54 3EM0 CHD 0.02093 0.44062 4.34783
55 2BZZ AP5 0.007235 0.44421 4.44444
56 2PN6 GLN 0.008524 0.42698 4.66667
57 4GID 0GH 0.02677 0.46337 4.90798
58 3HDY GDU 0.03036 0.43132 4.90798
59 3HDY FAD 0.04704 0.42729 4.90798
60 3HDY FDA 0.04994 0.42135 4.90798
61 3A4T SFG 0.02657 0.41078 4.90798
62 1BVY FMN 0.01968 0.40301 4.90798
63 2OFE NAG 0.004049 0.4331 4.92958
64 4Z2S NAG 0.004569 0.42865 4.92958
65 4Z2S NDG 0.004569 0.42865 4.92958
66 5M6M 7H8 0.001643 0.4461 5.51181
67 2RDG NDG FUC SIA GAL 0.0001904 0.50376 5.52147
68 5FA6 FAD 0.04419 0.43519 5.52147
69 5FA6 FMN 0.04419 0.43519 5.52147
70 5FA6 NAP 0.04497 0.43519 5.52147
71 3FJO FAD 0.004442 0.43438 5.52147
72 3QFS FAD 0.01431 0.4285 5.52147
73 3QFS NAP 0.01431 0.4285 5.52147
74 4LGY ADP 0.01457 0.42276 5.52147
75 2J3M ATP 0.02033 0.42131 5.52147
76 2J3M PRI 0.02168 0.42046 5.52147
77 1O44 852 0.01743 0.41541 5.55556
78 2BSA FAD 0.0227 0.42504 6.60066
79 2BSA NAP 0.0233 0.42504 6.60066
80 5X8G S0N 0.04692 0.42491 6.74847
81 5SWB NAG BMA MAN MAN MAN MAN 0.006331 0.42309 6.74847
82 4J4H NAI 0.04568 0.41705 6.74847
83 5M6N 7H9 0.00269 0.41963 6.77966
84 4MTI 2DX 0.003217 0.40844 6.95652
85 1U1B PAX 0.03821 0.41039 7.25806
86 5C83 4YN 0.001859 0.4421 7.27273
87 2RC5 FAD 0.00823 0.42472 7.36196
88 2Z8L NAG FUC SIA GAL 0.01855 0.40546 7.36196
89 3PBB PBD 0.0328 0.4029 7.36196
90 1XCL SAH 0.02805 0.40258 7.36196
91 5VW2 NAP 0.01282 0.44327 7.97546
92 5VW2 FDA 0.01282 0.44327 7.97546
93 5E9X 5LA 0.008743 0.43342 7.97546
94 1Q7E MET 0.01456 0.42906 7.97546
95 2VSL MAA LYS PRO PHE 0.001237 0.43649 8.33333
96 3QDU CBS CBS 0.002719 0.43469 8.39161
97 3QDW NDG 0.002903 0.43068 8.39161
98 3QDY CBS 0.003316 0.42663 8.39161
99 3QDX CBS 0.003877 0.42164 8.39161
100 4DQL FAD 0.004346 0.44732 8.58896
101 4DQL NAP 0.00801 0.44732 8.58896
102 4HVA 4HV 0.01488 0.41672 8.58896
103 2D7I UDP 0.02195 0.40532 8.58896
104 3O84 HTJ 0.01324 0.42549 9.20245
105 3UR0 SVR 0.03374 0.4178 9.20245
106 1X54 4AD 0.01703 0.41627 9.20245
107 5F1R 42O 0.003942 0.44531 9.81595
108 3NYQ AMP 0.04216 0.41767 9.81595
109 3NYQ MCA 0.04056 0.41767 9.81595
110 1TLL FAD 0.01202 0.41091 9.81595
111 1I1E DM2 0.009047 0.40552 9.81595
112 2PIA FMN 0.0369 0.40159 9.81595
113 4GQL R47 0.03486 0.40498 10.0629
114 3D78 NBB 0.01136 0.44828 10.084
115 5WRI ASP PHE GLU ASP TYR GLU PHE ASP 0.02082 0.4055 10.3125
116 3A5Y KAA 0.01661 0.42918 10.4294
117 3A5Z KAA 0.01865 0.42652 10.4294
118 5LXI GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.0004684 0.48588 10.5691
119 5KOD AMP 0.005054 0.42541 11.0429
120 3H0L ADP 0.01851 0.40369 11.0429
121 3DWQ NGC GAL NGA POL AZI 0.0008074 0.4485 11.1111
122 3CM2 X23 0.001171 0.44279 11.5385
123 1T36 ORN 0.01902 0.41734 11.6564
124 3UW4 MAA CHG PRO 0DQ 0.005503 0.41304 11.9565
125 4FUT ATP 0.03517 0.40659 12.2699
126 3AHO 3A2 0.01058 0.43069 12.8834
127 5AYF C7H 0.02632 0.42861 12.8834
128 5AYF SAM 0.02425 0.42861 12.8834
129 4RHS SIA SIA GAL 0.008217 0.42075 13.1148
130 2BVE PH5 0.001995 0.43194 13.4454
131 2KCE D16 0.01899 0.4127 14.7239
132 1EWY FAD 0.02608 0.40584 15.3061
133 1ZHS NAG NAG BMA MAN MAN 0.00752 0.40978 15.9292
134 5H5J FAD 0.00582 0.43652 18.5567
135 1XVV CCQ 0.01541 0.4495 22.0859
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