Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEN A:1561;
Invalid;
none;
submit data
120.152 C7 H8 N2 [H]/N...
EPE A:2691;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
MN0 A:1000;
B:1000;
Valid;
Valid;
none;
none;
Kd = 0.42 mM
339.296 C12 H21 N O10 CO[C@...
MPD A:226;
A:4210;
B:225;
B:4210;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
NA A:1;
B:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
SO4 A:2000;
A:225;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
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; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 MN0 1 1
2 MNA 0.783333 0.959184
3 NGC 0.630769 0.916667
4 SIA CMO 0.588235 0.94
5 SID 0.583333 0.882353
6 NXD 0.567568 0.851852
7 NGC MBG 0.559524 0.903846
8 6KL 0.542857 0.903846
9 PH5 0.53012 0.851852
10 BND 0.52439 0.867925
11 18D 0.521127 0.897959
12 42D 0.5 0.9
13 SLB 0.485714 0.895833
14 SIA 0.485714 0.895833
15 MN0 GAL GLC 0.454545 0.849057
16 CNP 0.454545 0.792453
17 SIA NAG 0.449438 0.807018
18 NAG GAL NGC 0.446602 0.851852
19 SIA SIA SIA 0.43956 0.818182
20 SLB SIA 0.436782 0.818182
21 SIA SIA 0.436782 0.818182
22 GAL SIA 0.436782 0.833333
23 MUS 0.43617 0.758621
24 SIA 2FG 0.433333 0.789474
25 SLB SIA SIA 0.431818 0.818182
26 SIA GAL 0.431818 0.849057
27 SIA SIA SIA SLB 0.431818 0.818182
28 SIA SIA SIA SIA SIA SIA SIA 0.431818 0.818182
29 SLB SIA SIA SIA SIA 0.431818 0.818182
30 SLT 0.414141 0.865385
31 4U2 0.414141 0.833333
32 NGC GAL NGA POL AZI 0.403509 0.69697
33 4U0 0.401961 0.849057
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
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