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Receptor
PDB id Resolution Class Description Source Keywords
2P3I 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF RHESUS ROTAVIRUS VP8* AT 295K RHESUS ROTAVIRUS BETA-SANDWICH VIRAL PROTEIN
Ref.: EFFECTS ON SIALIC ACID RECOGNITION OF AMINO ACID MU IN THE CARBOHYDRATE-BINDING CLEFT OF THE ROTAVIRUS PROTEIN GLYCOBIOLOGY V. 19 194 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MNA A:1000;
Valid;
none;
Kd = 0.33 mM
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
2P3I 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF RHESUS ROTAVIRUS VP8* AT 295K RHESUS ROTAVIRUS BETA-SANDWICH VIRAL PROTEIN
Ref.: EFFECTS ON SIALIC ACID RECOGNITION OF AMINO ACID MU IN THE CARBOHYDRATE-BINDING CLEFT OF THE ROTAVIRUS PROTEIN GLYCOBIOLOGY V. 19 194 2009
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 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@....
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 : 2P3I; Ligand: MNA; Similar sites found with APoc: 126
This union binding pocket(no: 1) in the query (biounit: 2p3i.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 2GTE VA None
2 5OVL NAP None
3 2DTX BMA None
4 5TWJ SAM None
5 5WUW NAP 1.24224
6 5Z2L NDP 1.86335
7 6BA2 7KM 1.86335
8 3VZ3 SSN 1.86335
9 2AMT 1AA 1.88679
10 5JAX 6J7 2.22222
11 1AE1 NAP 2.48447
12 4U9U FAD 2.48447
13 5LLB 6YZ 2.48447
14 5YU3 PRO 2.48447
15 5YU3 NAD 2.48447
16 1QFY NAP 2.48447
17 1QFY FAD 2.48447
18 1SM4 FAD 2.48447
19 3MHP FAD 2.48447
20 3RS8 ALA TRP LEU PHE GLU ALA 2.48447
21 1FND A2P 2.48447
22 1FND FAD 2.48447
23 1ERB ETR 2.48447
24 5WHT SIA 2.89855
25 5WHT SIA GAL 2.89855
26 2PIA FMN 3.10559
27 2XMY CDK 3.10559
28 1KIJ NOV 3.10559
29 4IY7 KOU 3.10559
30 4RHS SIA SIA GAL 3.27869
31 5F1R 42O 3.72671
32 3AY6 NAI 3.72671
33 2Z1U ATP 3.72671
34 5O96 SAM 3.72671
35 5FQK 6NT 3.72671
36 3NYQ MCA 3.72671
37 3OZV FAD 3.72671
38 3OZV ECN 3.72671
39 1AMU AMP 3.72671
40 2BVE PH5 4.20168
41 3AHO 3A2 4.34783
42 1D7O TCL 4.34783
43 1D7O NAD 4.34783
44 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 4.34783
45 1W73 NAP 4.34783
46 3KO8 NAD 4.34783
47 5LYH 7B8 4.34783
48 1W8D NAP 4.34783
49 4XTX 590 4.34783
50 1GQG DCD 4.34783
51 2RC5 FAD 4.34783
52 2Q2V NAD 4.34783
53 1FQ5 0GM 4.34783
54 5BV6 35G 4.60526
55 1BDB NAD 4.96894
56 3FJO FAD 4.96894
57 4MCC 21X 4.96894
58 3QFS FAD 4.96894
59 1J54 TMP 4.96894
60 5FA6 FAD 4.96894
61 5FA6 NAP 4.96894
62 5FA6 FMN 4.96894
63 1E3W NAD 4.96894
64 2IDO TMP 4.96894
65 4QM9 CYS 4.96894
66 5F5N NAD 4.96894
67 1P9P SAH 5.59006
68 3CW9 AMP 5.59006
69 1DDG FAD 5.59006
70 1EC9 XYH 5.59006
71 1W0H AMP 5.59006
72 1TLL FAD 5.59006
73 2RDG NDG FUC SIA GAL 5.59006
74 4C3Y ANB 5.59006
75 1F20 FAD 5.59006
76 4C3Y FAD 5.59006
77 4TWP AXI 6.21118
78 4O6W ACE PRO LEU 2SO SER TPO NH2 6.21118
79 5IVE 6E8 6.21118
80 5NWD 9C8 6.21118
81 3C88 ARG ARG GLY CYS NH2 6.21118
82 5GVL PLG 6.21118
83 5GVL GI8 6.21118
84 4BUY F37 6.21118
85 3L5R 47X 6.55738
86 2PN6 GLN 6.66667
87 4DQL FAD 6.8323
88 4DQL NAP 6.8323
89 2Z8L NAG FUC SIA GAL 6.8323
90 1G51 AMO 6.8323
91 3SJ7 NDP 6.8323
92 1XHL NDP 6.8323
93 4URF NAD 6.8323
94 4CQM NAP 7.45342
95 4XYM A12 7.45342
96 5VN0 NAI 7.45342
97 5N7O 69Y 7.45342
98 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 7.45342
99 3HBV ALA LYS ALA SER GLN ALA ALA 8.07453
100 1T36 ORN 8.07453
101 4CA5 3EF 8.07453
102 1L6O SER LEU LYS LEU MET THR THR VAL 8.42105
103 3QDU CBS CBS 9.09091
104 1P7T ACO 9.31677
105 1EQ2 NAP 9.31677
106 3DWQ NGC GAL NGA POL AZI 10.3175
107 5FFF 5XC 10.559
108 2HBL AMP 10.559
109 4RLT FSE 10.8844
110 1W6U NAP 11.1801
111 5FKS BGC BGC XYS BGC GAL XYS BGC XYS GAL 11.8012
112 2DC1 NAD 12.4224
113 1C5C TK4 12.4224
114 3G5D 1N1 13.0435
115 3D78 NBB 13.4454
116 5GXU FAD 13.6646
117 3LU1 NAD 14.2857
118 5OGX FAD 15.528
119 2WOX NDP 15.528
120 2WME NAP 15.528
121 4Q9N NAI 16.1491
122 2PTM CMP 16.1491
123 4DXG NDG FUC SIA GAL 16.7702
124 4R1S NAP 18.0124
125 4BXK 1IU 20.4969
126 4PIV NDP 24.2236
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