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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 62 families.
1 1KQR - MNA C12 H21 N O9 CC(=O)N[C@....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 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 5YMS - NAG C8 H15 N O6 CC(=O)N[C@....
6 5YMT - GAL NAG GAL GLC n/a n/a
7 5VKS - GLC NAG GAL GAL FUC n/a n/a
8 5VKI - THR NGA GAL NAG 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 5VX9 - FUC GAL NAG GAL BGC n/a n/a
15 5VX5 - FUC GAL NAG GAL BGC n/a n/a
16 1KQR - MNA C12 H21 N O9 CC(=O)N[C@....
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: MNA; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 MNA 1 1
2 MN0 0.783333 0.959184
3 SID 0.734375 0.92
4 NXD 0.712121 0.886792
5 6KL 0.666667 0.903846
6 BND 0.648649 0.903846
7 SIA 0.629032 0.895833
8 SLB 0.629032 0.895833
9 CNP 0.57971 0.792453
10 SIA NAG 0.555556 0.807018
11 SLB SIA 0.544304 0.851852
12 SIA SIA 0.544304 0.851852
13 SIA SIA SIA 0.542169 0.851852
14 GAL SIA 0.5375 0.849057
15 SIA SIA SIA SIA SIA SIA SIA 0.5375 0.851852
16 SLB SIA SIA 0.5375 0.851852
17 SIA 2FG 0.536585 0.789474
18 MUS 0.534884 0.789474
19 SIA GAL 0.52439 0.849057
20 42D 0.521739 0.9
21 4U2 0.505495 0.867925
22 SLT 0.505495 0.865385
23 PH5 0.493976 0.818182
24 4U0 0.489362 0.849057
25 4U1 0.484211 0.851852
26 79J 0.479452 0.918367
27 18D 0.478873 0.86
28 SFJ 0.478261 0.792453
29 NGC 0.471429 0.877551
30 FSI 0.471429 0.811321
31 NGE 0.471429 0.877551
32 SIO 0.467532 0.959184
33 SIA SIA GAL 0.457447 0.836364
34 NGA GAL SIA 0.452632 0.851852
35 SIA GAL A2G 0.452632 0.851852
36 AXP 0.450704 0.719298
37 EQP 0.450704 0.719298
38 SIA NAG GAL 0.44898 0.807018
39 SIA 2FG NAG 0.44898 0.793103
40 SIA WIA 0.448276 0.824561
41 BGC GAL SIA 0.447917 0.849057
42 SIA GAL BGC 0.447917 0.849057
43 BGC SIA GAL 0.447917 0.849057
44 SIA GAL GLC 0.447917 0.849057
45 GLA GLC SIA 0.447917 0.849057
46 NAG SIA GAL 0.447917 0.851852
47 GAL BGC SIA 0.447917 0.849057
48 SIA GAL NGA 0.443299 0.851852
49 SIA NAG GAL GAL 0.441176 0.836364
50 NAG GAL SIA 0.438776 0.836364
51 NGC MBG 0.438202 0.867925
52 SIA GAL NAG 0.434343 0.807018
53 GAL NGA GAL SIA 0.427184 0.836364
54 GAL SIA NGA GAL 0.427184 0.851852
55 SIA GAL NGA GAL 0.427184 0.851852
56 GAL TNR SIA 0.423077 0.807018
57 SIA GAL NAG GAL 0.421569 0.836364
58 GAL SIA NGA GAL SIA 0.413462 0.851852
59 SIA GAL MAG FUC 0.411215 0.886792
60 GAL NAG SIA GAL 0.411215 0.836364
61 SIA GAL NAG SIA 0.409524 0.836364
62 SIA GAL NDG SIA 0.409524 0.807018
63 SIA GAL NGS 0.40566 0.676471
64 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 with APoc: 136
This union binding pocket(no: 1) in the query (biounit: 1kqr.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 2GTE VA None
2 2DKN NAI None
3 1AKV FMN 1.36054
4 5Z2L NDP 1.67598
5 3MMH SME 1.79641
6 5TWJ SAM 1.85185
7 2C94 TSF 1.875
8 2AMT 1AA 1.88679
9 4KU7 PCG 1.96078
10 5JAX 6J7 2.22222
11 4U9U FAD 2.23464
12 1QFY NAP 2.23464
13 1QFY FAD 2.23464
14 1SM4 FAD 2.23464
15 1FND A2P 2.23464
16 1FND FAD 2.23464
17 3VO1 FAD 2.23464
18 3MHP FAD 2.23464
19 5YU3 NAD 2.23464
20 5YU3 PRO 2.23464
21 3OZV FAD 2.7933
22 3OZV ECN 2.7933
23 2XMY CDK 2.7933
24 4IY7 KOU 2.7933
25 4K49 HFQ 2.94118
26 5F1R 42O 3.35196
27 4G1V FAD 3.35196
28 2Z1U ATP 3.35196
29 1RYI FAD 3.35196
30 1RYI GOA 3.35196
31 5THQ NDP 3.35196
32 3AY6 NAI 3.35196
33 3AY6 BGC 3.35196
34 5O96 SAM 3.35196
35 5WHU SIA GAL 3.3557
36 5FQK 6NT 3.71747
37 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 3.91061
38 4XTX 590 3.91061
39 2RC5 FAD 3.91061
40 1EC9 XYH 3.91061
41 2QTZ FAD 3.91061
42 2QTZ NAP 3.91061
43 1KYV RBF 4.40252
44 5MRH Q9Z 4.46927
45 3FJO FAD 4.46927
46 5FA6 NAP 4.46927
47 5FA6 FMN 4.46927
48 5FA6 FAD 4.46927
49 1BDB NAD 4.46927
50 4MCC 21X 4.46927
51 5F5N NAD 4.46927
52 3SSO SAH 4.46927
53 5BV6 35G 4.60526
54 4QM9 CYS 4.62428
55 1P9P SAH 5.02793
56 1DDG FAD 5.02793
57 1XOC VAL ASP SER LYS ASN THR SER SER TRP 5.02793
58 1CX4 CMP 5.02793
59 2RDG NDG FUC SIA GAL 5.02793
60 3CW9 AMP 5.02793
61 1TLL FAD 5.02793
62 1F20 FAD 5.02793
63 1UA4 AMP 5.02793
64 1W0H AMP 5.02793
65 4TWP AXI 5.58659
66 4O6W ACE PRO LEU 2SO SER TPO NH2 5.58659
67 5IVE 6E8 5.58659
68 3C88 ARG ARG GLY CYS NH2 5.58659
69 5VXC COA 5.58659
70 1J54 TMP 5.58659
71 5GVL GI8 5.58659
72 5GVL PLG 5.58659
73 6BA2 7KM 5.58659
74 1IGJ DGX 5.58659
75 1GQG DCD 5.58659
76 2IDO TMP 5.58659
77 3SMA ACO 5.58659
78 2GCE SFC 5.58659
79 2GCE RFC 5.58659
80 4BMO FMN 5.88235
81 4DQL NAP 6.14525
82 4DQL FAD 6.14525
83 4WQM FAD 6.14525
84 1GAW FAD 6.14525
85 1G51 AMO 6.14525
86 4JWF SAH 6.14525
87 1TKK ALA GLU 6.14525
88 1LOX RS7 6.14525
89 4OXI GAP 6.14525
90 2PN6 GLN 6.66667
91 3AHO 3A2 6.70391
92 3QFS FAD 6.70391
93 4CQM NAP 6.70391
94 3IVV ASP GLU VAL THR SER THR THR SER SER SER 6.89655
95 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 7.14286
96 5VW2 NAP 7.26257
97 5VW2 FDA 7.26257
98 3HBV ALA LYS ALA SER GLN ALA ALA 7.26257
99 4Z7X 3CX 7.26257
100 5O1I 9GH 7.26257
101 1T36 ORN 7.26257
102 5E6O TRP GLU GLU LEU 7.62712
103 2PIA FMN 7.82123
104 1P7T ACO 8.37989
105 1EQ2 NAP 8.37989
106 3QDU CBS CBS 9.09091
107 4M5S GLY GLU ARG THR ILE PRO ILE THR ARG GLU 9.1954
108 2BSA FAD 9.49721
109 2BSA NAP 9.49721
110 1EWY FAD 9.49721
111 2EXX NAP 9.49721
112 1Z45 NAD 9.49721
113 5BSH PRO 9.49721
114 5NUF NAD 9.49721
115 1W8D NAP 10.0559
116 1W73 NAP 10.0559
117 1W6U NAP 10.0559
118 5LXT GTP 10.6145
119 1GY8 NAD 10.6145
120 1C5C TK4 11.1732
121 3G5D 1N1 11.7318
122 5LGD PLM 11.7318
123 4OJP MAL 11.7318
124 5GXU FAD 12.2905
125 2HRL SIA GAL SIA BGC NGA CEQ 12.5984
126 3LU1 NAD 12.8492
127 5OGX FAD 13.4078
128 4MDH NAD 13.4078
129 3D78 NBB 13.4454
130 2ZSH GA3 13.9665
131 5H5J FAD 14.433
132 2PTM CMP 14.5251
133 4BXK 1IU 21.7877
134 2WOX NDP 24.581
135 2WME NAP 24.581
136 4LO6 SIA GAL 27.933
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