Receptor
PDB id Resolution Class Description Source Keywords
1KQR 1.4 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF THE RHESUS ROTAVIRUS VP4 SIALIC ACID BI DOMAIN IN COMPLEX WITH 2-O-METHYL-ALPHA-D-N-ACETYL NEURAMIN RHESUS ROTAVIRUS ROTAVIRUS VP4 VP8* SPIKE PROTEIN OUTER CAPSID SIALIC ACHEMAGGLUTININ CELL ATTACHMENT NEUTRALIZATION ANTIGEN LECGALECTIN FOLD VIRAL PROTEIN
Ref.: THE RHESUS ROTAVIRUS VP4 SIALIC ACID BINDING DOMAIN GALECTIN FOLD WITH A NOVEL CARBOHYDRATE BINDING SIT EMBO J. V. 21 885 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:4000;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MNA A:1000;
Valid;
none;
submit data
323.296 C12 H21 N O9 CC(=O...
SO4 A:3000;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KQR 1.4 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF THE RHESUS ROTAVIRUS VP4 SIALIC ACID BI DOMAIN IN COMPLEX WITH 2-O-METHYL-ALPHA-D-N-ACETYL NEURAMIN RHESUS ROTAVIRUS ROTAVIRUS VP4 VP8* SPIKE PROTEIN OUTER CAPSID SIALIC ACHEMAGGLUTININ CELL ATTACHMENT NEUTRALIZATION ANTIGEN LECGALECTIN FOLD VIRAL PROTEIN
Ref.: THE RHESUS ROTAVIRUS VP4 SIALIC ACID BINDING DOMAIN GALECTIN FOLD WITH A NOVEL CARBOHYDRATE BINDING SIT EMBO J. V. 21 885 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 1KQR - MNA C12 H21 N O9 CC(=O)N[C@....
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: MNA; Similar ligands found: 68
No: Ligand ECFP6 Tc MDL keys Tc
1 MNA 1 1
2 MN0 0.783333 0.959184
3 SIA CMO 0.75 0.979592
4 SID 0.734375 0.92
5 NXD 0.712121 0.886792
6 6KL 0.666667 0.903846
7 BND 0.648649 0.903846
8 SIA 0.629032 0.895833
9 SLB 0.629032 0.895833
10 CNP 0.57971 0.792453
11 SIA NAG 0.555556 0.807018
12 SLB SIA 0.544304 0.851852
13 SIA SIA 0.544304 0.851852
14 GAL SIA 0.544304 0.833333
15 SIA SIA SIA 0.542169 0.851852
16 SIA GAL 0.5375 0.849057
17 SLB SIA SIA SIA SIA 0.5375 0.851852
18 SIA SIA SIA SLB 0.5375 0.851852
19 SLB SIA SIA 0.5375 0.851852
20 SIA SIA SIA SIA SIA SIA SIA 0.5375 0.851852
21 SIA 2FG 0.536585 0.789474
22 MUS 0.534884 0.789474
23 42D 0.521739 0.9
24 SLT 0.505495 0.865385
25 4U2 0.505495 0.867925
26 PH5 0.493976 0.818182
27 4U0 0.489362 0.849057
28 4U1 0.484211 0.851852
29 79J 0.479452 0.918367
30 18D 0.478873 0.86
31 SFJ 0.478261 0.792453
32 FSI 0.471429 0.811321
33 NGC 0.471429 0.877551
34 SIO 0.467532 0.959184
35 SIA SIA GAL 0.457447 0.836364
36 SIA GAL A2G 0.452632 0.851852
37 NGA GAL SIA 0.452632 0.851852
38 AXP 0.450704 0.719298
39 EQP 0.450704 0.719298
40 SIA 2FG NAG 0.44898 0.793103
41 SIA NAG GAL 0.44898 0.807018
42 SIA WIA 0.448276 0.824561
43 BGC GAL SIA 0.447917 0.849057
44 SIA BGC GAL 0.447917 0.849057
45 GLA GLC SIA 0.447917 0.849057
46 SIA GAL BGC 0.447917 0.849057
47 SIA GAL GLC 0.447917 0.849057
48 GAL BGC SIA 0.447917 0.849057
49 BGC SIA GAL 0.447917 0.849057
50 SIA GAL NAG 0.447917 0.851852
51 NAG SIA GAL 0.447917 0.851852
52 SIA GAL NGA 0.443299 0.851852
53 SIA NAG GAL GAL 0.441176 0.836364
54 NAG GAL SIA 0.438776 0.836364
55 NGC MBG 0.438202 0.867925
56 5N6 GAL 0.428571 0.886792
57 GAL TNR SIA 0.427184 0.821429
58 GAL SIA NGA GAL 0.427184 0.851852
59 SIA GAL NGA GAL 0.413462 0.851852
60 GAL SIA NGA GAL SIA 0.413462 0.851852
61 GAL NGA GAL SIA 0.413462 0.851852
62 SIA GAL MAG FUC 0.411215 0.886792
63 SIA GAL NAG GAL 0.411215 0.836364
64 GAL NAG SIA GAL 0.411215 0.836364
65 SIA GAL NAG SIA 0.409524 0.836364
66 SIA GAL NDG SIA 0.409524 0.807018
67 SIA GAL NGS 0.40566 0.69697
68 NAG GAL NGC 0.403846 0.818182
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KQR; Ligand: MNA; Similar sites found: 66
This union binding pocket(no: 1) in the query (biounit: 1kqr.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GTE VA 0.005826 0.44978 None
2 4YEF 4CQ 0.01726 0.41461 None
3 3MMH SME 0.007223 0.40824 1.79641
4 4U9U FAD 0.003105 0.44033 2.23464
5 1QFY FAD 0.007211 0.4349 2.23464
6 1QFY NAP 0.007211 0.4349 2.23464
7 3MHP FAD 0.003655 0.42837 2.23464
8 1SM4 FAD 0.003903 0.42338 2.23464
9 1FND FAD 0.01072 0.41835 2.23464
10 1FND A2P 0.01072 0.41835 2.23464
11 3OZV FAD 0.01175 0.42943 2.7933
12 3OZV ECN 0.01757 0.41938 2.7933
13 2XMY CDK 0.04241 0.40414 2.7933
14 4K49 HFQ 0.0354 0.40422 2.94118
15 4G1V FAD 0.009701 0.41646 3.35196
16 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.02368 0.4269 3.91061
17 2QTZ FAD 0.007113 0.40322 3.91061
18 2QTZ NAP 0.01774 0.40236 3.91061
19 3FJO FAD 0.0009873 0.45612 4.46927
20 4MCC 21X 0.0009352 0.4557 4.46927
21 5FA6 NAP 0.01187 0.44122 4.46927
22 5FA6 FAD 0.01165 0.44122 4.46927
23 5FA6 FMN 0.01142 0.44122 4.46927
24 5BV6 35G 0.005304 0.4212 4.60526
25 4QM9 CYS 0.01239 0.40986 4.62428
26 1P9P SAH 0.0001794 0.51102 5.02793
27 1CX4 CMP 0.005028 0.4501 5.02793
28 2RDG NDG FUC SIA GAL 0.00313 0.44966 5.02793
29 1F20 FAD 0.004523 0.41879 5.02793
30 1TLL FAD 0.005419 0.41843 5.02793
31 1UA4 AMP 0.005884 0.40844 5.02793
32 1W0H AMP 0.01365 0.40167 5.02793
33 1IGJ DGX 0.01698 0.41264 5.58659
34 5GVL PLG 0.04527 0.40525 5.58659
35 5GVL GI8 0.04527 0.40525 5.58659
36 2IDO TMP 0.01645 0.40161 5.58659
37 2GCE RFC 0.04959 0.40126 5.58659
38 4BMO FMN 0.01905 0.42345 5.88235
39 4DQL NAP 0.001773 0.47558 6.14525
40 4DQL FAD 0.0009063 0.47558 6.14525
41 4WQM FAD 0.00574 0.42645 6.14525
42 1G51 AMO 0.01951 0.42506 6.14525
43 1GAW FAD 0.003183 0.42506 6.14525
44 1LOX RS7 0.02696 0.40484 6.14525
45 4OXI GAP 0.02675 0.40423 6.14525
46 2PN6 GLN 0.02838 0.41271 6.66667
47 3AHO 3A2 0.008659 0.43909 6.70391
48 3QFS NAP 0.005097 0.43776 6.70391
49 3QFS FAD 0.005097 0.43776 6.70391
50 3HBV ALA LYS ALA SER GLN ALA ALA 0.01972 0.41218 7.26257
51 4Z7X 3CX 0.008585 0.41016 7.26257
52 1T36 ORN 0.01061 0.40304 7.26257
53 2PIA FMN 0.004467 0.43373 7.82123
54 2BSA NAP 0.01125 0.43439 9.49721
55 2BSA FAD 0.01095 0.43439 9.49721
56 2EXX NAP 0.01011 0.42197 9.49721
57 1W6U NAP 0.02745 0.40048 10.0559
58 1C5C TK4 0.01128 0.40446 11.1732
59 3G5D 1N1 0.01352 0.43098 11.7318
60 5GXU FAD 0.002909 0.44503 12.2905
61 2HRL SIA GAL SIA BGC NGA CEQ 0.02783 0.40098 12.5984
62 3D78 NBB 0.02451 0.40431 13.4454
63 5H5J FAD 0.006814 0.40991 14.433
64 2WOX NDP 0.03228 0.41314 24.581
65 2WME NAP 0.01962 0.41005 24.581
66 4LO6 SIA GAL 0.0001985 0.43203 27.933
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