Receptor
PDB id Resolution Class Description Source Keywords
3SIS 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PORCINE CRW-8 ROTAVIRUS VP8* IN COMPLEX ACERAMIDO-GM3_GC PORCINE ROTAVIRUS BETA SANDWICH LECTIN GM3 SUGAR BINDING PROTEIN VIRAL PRO
Ref.: NOVEL STRUCTURAL INSIGHTS INTO ROTAVIRUS RECOGNITIO GANGLIOSIDE GLYCAN RECEPTORS. J.MOL.BIOL. V. 413 929 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN0 A:6535;
Invalid;
none;
submit data
339.296 C12 H21 N O10 CO[C@...
MN0 GAL GLC B:6535;
Valid;
none;
submit data
648.544 n/a O=C([...
MPD B:4210;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
NA A:3000;
B:3001;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TAY 1.85 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PORCINE ROTAVIRUS CRW-8 VP8* IN COMPLEX GLYCOLYLNEURAMINIC ACID PORCINE ROTAVIRUS BETA SANDWICH LECTIN SUGAR BINDING PROTEIN VIRAL PROTEIN
Ref.: STRUCTURAL BASIS OF ROTAVIRUS STRAIN PREFERENCE TOW N-ACETYL- OR N-GLYCOLYLNEURAMINIC ACID-CONTAINING R J.VIROL. V. 86 13456 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3TAY Kd = 0.42 mM MN0 C12 H21 N O10 CO[C@@]1(C....
2 3SIT - SIA GAL GLC n/a n/a
3 5CA6 - PLM C16 H32 O2 CCCCCCCCCC....
4 2I2S - MNA C12 H21 N O9 CC(=O)N[C@....
5 3SIS - MN0 GAL GLC n/a n/a
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 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 3TAY Kd = 0.42 mM MN0 C12 H21 N O10 CO[C@@]1(C....
6 3SIT - SIA GAL GLC n/a n/a
7 5CA6 - PLM C16 H32 O2 CCCCCCCCCC....
8 2I2S - MNA C12 H21 N O9 CC(=O)N[C@....
9 3SIS - MN0 GAL GLC n/a n/a
10 1KQR - MNA C12 H21 N O9 CC(=O)N[C@....
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: MN0 GAL GLC; Similar ligands found: 77
No: Ligand ECFP6 Tc MDL keys Tc
1 MN0 GAL GLC 1 1
2 GAL BGC SIA 0.852632 0.960784
3 BGC SIA GAL 0.852632 0.960784
4 SIA GAL GLC 0.852632 0.960784
5 SIA BGC GAL 0.852632 0.960784
6 GLA GLC SIA 0.852632 0.960784
7 SIA GAL BGC 0.852632 0.960784
8 BGC GAL SIA 0.852632 0.960784
9 NAG GAL NGC 0.794118 0.961538
10 GAL NGA GAL SIA 0.769231 0.924528
11 SIA GAL NGA GAL 0.769231 0.924528
12 SIA SIA GLA BGC 0.743119 0.907407
13 BGC SIA SIA GAL 0.743119 0.907407
14 BGC GAL SIA SIA GAL NGA 0.723214 0.924528
15 GAL BGC GAL SIA NGA SIA 0.723214 0.924528
16 NGC MBG 0.71875 0.942308
17 SIA GAL NAG 0.708738 0.924528
18 NAG SIA GAL 0.708738 0.924528
19 SLT 0.705882 0.941176
20 SIA SIA GAL NGA GAL 0.677966 0.907407
21 GAL BGC SIA NGA 0.672566 0.924528
22 BGC GAL SIA NGA 0.672566 0.924528
23 SIA GAL BGC NGA 0.672566 0.924528
24 GAL NGA GAL BGC SIA 0.65812 0.924528
25 SIA GAL BGC NGA GAL 0.65812 0.924528
26 BGC GAL SIA NGA GAL 0.65812 0.924528
27 GAL NGA SIA GAL BGC 0.65812 0.924528
28 SIA GAL A2G 0.650943 0.924528
29 NGA GAL SIA 0.650943 0.924528
30 SIA GAL NGS 0.646018 0.753846
31 BGC GAL SIA NGA GAL SIA 0.645669 0.790323
32 GAL SIA NGA GAL SIA 0.642857 0.924528
33 NGC GAL NGA POL AZI 0.630252 0.78125
34 SIA GAL 0.6 0.960784
35 SIA GAL SIA GLC NGA 0.598425 0.907407
36 SIA GAL SIA BGC NGA 0.598425 0.907407
37 SIA GAL NAG SIA 0.594828 0.907407
38 BGC GAL NAG SIA GAL 0.593496 0.907407
39 SIA GAL NAG GAL GLC 0.593496 0.907407
40 SIA GAL NAG GAL BGC 0.593496 0.907407
41 FUC NDG GAL SIA 0.59322 0.924528
42 NDG FUC SIA GAL 0.59322 0.924528
43 SIA GAL NDG FUC 0.59322 0.924528
44 NAG FUC SIA GAL 0.59322 0.924528
45 SIA GLA NAG FUC 0.59322 0.924528
46 SIA GAL NAG FUC 0.59322 0.924528
47 4U2 0.581818 0.90566
48 SIA GAL NDG SIA 0.581197 0.909091
49 SIA SIA GAL NGA GAL SIA 0.576 0.907407
50 GAL SIA NGA GAL 0.57265 0.924528
51 SIA GAL MAG FUC 0.566667 0.888889
52 SIA GAL NGA 0.566372 0.924528
53 SIA GLA NGS FUC 0.559055 0.753846
54 4U0 0.53913 0.923077
55 SIA 2FG 0.537736 0.890909
56 SIA GAL BGC 16C 0.532374 0.806452
57 SIA SIA GAL 0.526316 0.907407
58 5N6 GAL 0.518182 0.924528
59 SIA 2FG NAG 0.516949 0.859649
60 BGC 18C GAL SIA 0.514085 0.806452
61 BGC GAL CEQ SLB NGA GAL SIA SIA 0.506944 0.803279
62 Z3Q GAL 5N6 0.5 0.806452
63 NAG GAL SIA 0.495798 0.907407
64 SIA GAL NAG GAL 0.492063 0.907407
65 GAL NAG SIA GAL 0.492063 0.907407
66 SIA NAG GAL 0.467213 0.909091
67 SIA NAG GAL GAL 0.460317 0.907407
68 MN0 0.454545 0.849057
69 4U1 0.447154 0.888889
70 GAL SIA 0.445455 0.942308
71 GAL TNR SIA 0.4375 0.925926
72 BGC 18C GAL NGA SIA GAL 0.432099 0.806452
73 SIA GAL SIA BGC NGA CEQ 0.430464 0.769231
74 NAG GAL BGC 0.416667 0.862745
75 NGC 0.414141 0.88
76 SIA CMO 0.405941 0.833333
77 GLC GAL NAG GAL 0.401786 0.862745
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TAY; Ligand: MN0; Similar sites found: 101
This union binding pocket(no: 1) in the query (biounit: 3tay.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5E89 TD2 0.002414 0.43714 None
2 5D48 L96 0.001414 0.42314 None
3 2YMZ LAT 0.00334 0.42006 None
4 3P7N FMN 0.009485 0.40287 1.22699
5 1QD0 RR6 0.01147 0.41728 1.5625
6 4FE2 AIR 0.001598 0.45967 1.84049
7 1TT8 PHB 0.0009328 0.43041 2.45399
8 5HCY 60D 0.005188 0.41844 2.45399
9 1I7M CG 0.01382 0.41745 2.45399
10 3NW7 LGV 0.007173 0.41426 2.45399
11 3OV6 MK0 0.005576 0.40474 2.45399
12 2CYB TYR 0.03099 0.40429 2.45399
13 1N5S ADL 0.01125 0.40625 2.67857
14 3JQ3 ADP 0.003323 0.44395 3.06748
15 5MX4 HPA 0.01268 0.42036 3.06748
16 1QY1 PRZ 0.0008648 0.41636 3.06748
17 2AG4 OLA 0.01654 0.40969 3.06748
18 2AG4 LP3 0.01654 0.40969 3.06748
19 4AZT LY2 0.02038 0.40486 3.06748
20 4WHZ 3NL 0.01459 0.40262 3.06748
21 5DQ8 FLF 0.004729 0.40769 3.33333
22 3OPT AKG 0.01942 0.41558 3.68098
23 2X1L ADN 0.0127 0.41509 3.68098
24 5DEY 59T 0.009966 0.4131 3.68098
25 3SHR CMP 0.02388 0.40142 3.68098
26 3LVW GSH 0.009512 0.40107 3.68098
27 2QHV OC9 0.02899 0.40098 3.68098
28 5DG2 GAL GLC 0.00507 0.40061 3.7037
29 1GT4 UNA 0.001242 0.45045 3.77358
30 1KGI T4A 0.003313 0.40348 3.93701
31 1QKQ MAN 0.000156 0.50198 4.22535
32 4DXD 9PC 0.002336 0.42608 4.29448
33 5L2J 6UL 0.008464 0.4241 4.29448
34 5L2J 70E 0.009032 0.4241 4.29448
35 3PUR 2HG 0.01709 0.41869 4.29448
36 5EW9 5VC 0.0237 0.41826 4.29448
37 3G5D 1N1 0.01203 0.41102 4.29448
38 2BTM PGA 0.02022 0.40901 4.29448
39 1M5B BN1 0.04158 0.40811 4.29448
40 4NOS ITU 0.0211 0.40806 4.29448
41 1KJ1 MAN 0.0249 0.40558 4.58716
42 3G08 FEE 0.004822 0.42856 4.90798
43 3GC8 B45 0.002639 0.41693 4.90798
44 2NSX IFM 0.01106 0.41401 4.90798
45 3ZJX BOG 0.004203 0.45082 5.52147
46 3A7R LAQ 0.001003 0.44207 5.52147
47 1LSH PLD 0.001488 0.42688 5.52147
48 5TH5 MET 0.02116 0.41222 5.52147
49 2RCU BUJ 0.01245 0.41036 5.52147
50 3QCQ 3Q0 0.03538 0.40432 5.52147
51 2Y6Q I7T 0.004888 0.42416 6.13497
52 5FAL SKT 0.007911 0.42272 6.13497
53 5FAL COA 0.007911 0.42272 6.13497
54 3B00 16A 0.01051 0.41917 6.13497
55 4KBA 1QM 0.01401 0.41714 6.13497
56 4X6F 3XU 0.005725 0.41359 6.13497
57 5X8G S0N 0.01352 0.40489 6.13497
58 2EUG URA 0.04308 0.40481 6.13497
59 1HXD BTN 0.001539 0.4041 6.13497
60 5W4W 9WG 0.006306 0.40122 6.13497
61 1BHX ASP PHE GLU GLU ILE 0.008777 0.42305 6.66667
62 2Z8L NAG FUC SIA GAL 0.02176 0.42352 6.74847
63 5BVE 4VG 0.00776 0.4231 6.74847
64 5C5T AKG 0.01878 0.41065 6.74847
65 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.01704 0.4091 6.74847
66 5M6N 7H9 0.02957 0.40713 6.77966
67 4MTI 2DX 0.02039 0.41643 6.95652
68 1DZK PRZ 0.002647 0.43529 7.00637
69 4BQY FNT 0.001432 0.43529 7.36196
70 3SXF BK5 0.002334 0.42424 7.36196
71 3DLG GWE 0.02234 0.40379 7.36196
72 4QPW XYP XYP XYP 0.009271 0.42403 7.74648
73 1I1E DM2 0.01251 0.42418 7.97546
74 2CYC TYR 0.01787 0.4174 7.97546
75 4O9S 2RY 0.005713 0.4 7.97546
76 3KRR DQX 0.01062 0.41835 8.58896
77 1EM6 CP4 0.03257 0.41085 8.58896
78 4BG4 ADP 0.001676 0.44021 9.20245
79 4U0W 16G 0.002654 0.4312 9.81595
80 2IU8 PLM 0.003244 0.41648 9.81595
81 2Z5Y HRM 0.0149 0.41579 9.81595
82 4CJN MUR 0.01449 0.40463 9.81595
83 1EPB REA 0.01461 0.40098 9.81595
84 2ZHL NAG GAL GAL NAG 0.01624 0.40593 10.1351
85 3OKP GDD 0.01276 0.40725 10.4294
86 4QAC KK3 0.006669 0.40016 11.0429
87 2JKY 5GP 0.002809 0.43833 12.2699
88 2R5V HHH 0.01581 0.40649 12.2699
89 5F7Y GLC GAL NAG GAL FUC A2G 0.01523 0.40728 12.5
90 5HWV MBN 0.00005089 0.40136 13.8462
91 4YVN EBS 0.00418 0.45142 14.1104
92 5U98 1KX 0.009279 0.40568 14.1104
93 5A89 FMN 0.00884 0.4085 14.7436
94 5A89 ADP 0.00884 0.4085 14.7436
95 5F3I 5UJ 0.01278 0.40987 15.3374
96 4FFG 0U8 0.00719 0.43762 15.9509
97 2XG5 EC2 0.000836 0.46989 16.5644
98 2XG5 EC5 0.000836 0.46989 16.5644
99 2BVE PH5 0.02637 0.41854 17.6471
100 2QBU SAH 0.004269 0.41822 19.0184
101 1S4M LUM 0.004177 0.40569 26.9939
Pocket No.: 2; Query (leader) PDB : 3TAY; Ligand: MN0; Similar sites found: 32
This union binding pocket(no: 2) in the query (biounit: 3tay.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2NNQ T4B 0.008106 0.401 None
2 1W6O LAT 0.03018 0.40226 2.98507
3 2TPI ILE VAL 0.006782 0.41576 3.68098
4 5JAX 6J7 0.00978 0.41198 3.7037
5 3FP0 FP0 0.00278 0.4296 4.29448
6 1OUK 084 0.02086 0.41635 4.29448
7 4ITH RCM 0.006189 0.41074 4.29448
8 1U59 STU 0.009865 0.40832 4.29448
9 4XDY HIO 0.02882 0.40496 4.29448
10 1WB4 SXX 0.03355 0.40443 4.29448
11 1OPB RET 0.009452 0.40585 4.47761
12 1OGX EQU 0.01732 0.40376 4.58015
13 1VHW ADN 0.0281 0.40059 4.90798
14 4D4U FUC GAL NAG 0.01126 0.43014 5.52147
15 4D4U FUC GAL NDG FUC 0.01542 0.41371 5.52147
16 4YGF AZM 0.01026 0.40425 5.52147
17 1B09 PC 0.02057 0.41799 6.74847
18 2WSA 646 0.01584 0.41545 6.74847
19 2WSA MYA 0.01584 0.41545 6.74847
20 3O0W MAN MAN MAN GLC 0.02819 0.40052 6.74847
21 3HQR OGA 0.003197 0.44322 7.36196
22 4P8K 38C 0.01697 0.40385 7.36196
23 4P8K FAD 0.01662 0.40358 7.36196
24 1GQG DCD 0.0008169 0.41319 7.97546
25 3PGU OLA 0.02872 0.40011 7.97546
26 3IT7 TLA 0.02701 0.41965 9.20245
27 4CJN QNZ 0.01973 0.41592 9.81595
28 3ALT MLB 0.01111 0.41933 12.1019
29 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.01868 0.40455 14.1104
30 1EX7 5GP 0.01482 0.42317 15.9509
31 4W9N TCL 0.02276 0.41331 17.1779
32 2PNC CLU 0.02611 0.41269 19.0184
Feedback