Receptor
PDB id Resolution Class Description Source Keywords
3S6X 2.25 Å NON-ENZYME: OTHER STRUCTURE OF REOVIRUS ATTACHMENT PROTEIN SIGMA1 IN COMPLEX W 2,3-SIALYLLACTOSE REOVIRUS TYPE 3 TRIPLE BETA-SPIRAL BETA-BARREL BETA-SPIRAL REPEAT GREEK KTRIMER VIRAL ATTACHMENT PROTEIN SIALIC ACID RECEPTORS JUNADHESION MOLECULE A VIRAL CAPSID VIRAL PROTEIN
Ref.: CRYSTAL STRUCTURE OF REOVIRUS ATTACHMENT PROTEIN SI COMPLEX WITH SIALYLATED OLIGOSACCHARIDES PLOS PATHOG. V. 7 02166 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIA GAL BGC A:1;
B:1;
C:1;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
632.545 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3S6X 2.25 Å NON-ENZYME: OTHER STRUCTURE OF REOVIRUS ATTACHMENT PROTEIN SIGMA1 IN COMPLEX W 2,3-SIALYLLACTOSE REOVIRUS TYPE 3 TRIPLE BETA-SPIRAL BETA-BARREL BETA-SPIRAL REPEAT GREEK KTRIMER VIRAL ATTACHMENT PROTEIN SIALIC ACID RECEPTORS JUNADHESION MOLECULE A VIRAL CAPSID VIRAL PROTEIN
Ref.: CRYSTAL STRUCTURE OF REOVIRUS ATTACHMENT PROTEIN SI COMPLEX WITH SIALYLATED OLIGOSACCHARIDES PLOS PATHOG. V. 7 02166 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3S6Z - SIA SIA GAL n/a n/a
2 3S6X - SIA GAL BGC n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3S6Z - SIA SIA GAL n/a n/a
2 3S6X - SIA GAL BGC n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3S6Z - SIA SIA GAL n/a n/a
2 3S6X - SIA GAL BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA GAL BGC; Similar ligands found: 99
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC SIA GAL 1 1
2 SIA GAL GLC 1 1
3 GAL BGC SIA 1 1
4 GLA GLC SIA 1 1
5 BGC GAL SIA 1 1
6 SIA BGC GAL 1 1
7 SIA GAL BGC 1 1
8 GAL NGA GAL SIA 0.895833 0.961538
9 SIA GAL NGA GAL 0.895833 0.961538
10 BGC SIA SIA GAL 0.861386 0.943396
11 SIA SIA GLA BGC 0.861386 0.943396
12 MN0 GAL GLC 0.852632 0.960784
13 GAL BGC GAL SIA NGA SIA 0.836538 0.961538
14 BGC GAL SIA SIA GAL NGA 0.836538 0.961538
15 SIA GAL NAG 0.831579 0.961538
16 NAG SIA GAL 0.831579 0.961538
17 SLT 0.829787 0.98
18 SIA SIA GAL NGA GAL 0.781818 0.943396
19 SIA GAL A2G 0.765306 0.961538
20 NGA GAL SIA 0.765306 0.961538
21 GAL NGA GAL BGC SIA 0.761468 0.961538
22 GAL NGA SIA GAL BGC 0.761468 0.961538
23 SIA GAL BGC NGA GAL 0.761468 0.961538
24 BGC GAL SIA NGA GAL 0.761468 0.961538
25 NAG GAL NGC 0.757282 0.961538
26 GAL SIA NGA GAL SIA 0.75 0.961538
27 BGC GAL SIA NGA 0.747664 0.961538
28 GAL BGC SIA NGA 0.747664 0.961538
29 SIA GAL BGC NGA 0.747664 0.961538
30 SIA GAL NGS 0.735849 0.78125
31 BGC GAL SIA NGA GAL SIA 0.725 0.819672
32 SIA GAL 0.717391 1
33 SIA GAL NAG SIA 0.694444 0.943396
34 SIA GLA NAG FUC 0.690909 0.961538
35 SIA GAL NDG FUC 0.690909 0.961538
36 NDG FUC SIA GAL 0.690909 0.961538
37 SIA GAL NAG FUC 0.690909 0.961538
38 FUC NDG GAL SIA 0.690909 0.961538
39 NAG FUC SIA GAL 0.690909 0.961538
40 4U2 0.686275 0.942308
41 SIA GAL NDG SIA 0.678899 0.909091
42 GAL SIA NGA GAL 0.669725 0.961538
43 SIA SIA GAL NGA GAL SIA 0.666667 0.943396
44 SIA GAL SIA GLC NGA 0.661157 0.943396
45 SIA GAL SIA BGC NGA 0.661157 0.943396
46 SIA GAL MAG FUC 0.660714 0.924528
47 SIA GAL NAG GAL GLC 0.65812 0.943396
48 BGC GAL NAG SIA GAL 0.65812 0.943396
49 SIA GAL NAG GAL BGC 0.65812 0.943396
50 SIA 2FG 0.642857 0.925926
51 SIA GAL NGA 0.635514 0.961538
52 4U0 0.635514 0.960784
53 SIA GLA NGS FUC 0.633333 0.78125
54 SIA SIA GAL 0.622642 0.943396
55 5N6 GAL 0.617647 0.961538
56 NGC MBG 0.613861 0.942308
57 SIA 2FG NAG 0.609091 0.892857
58 NGC GAL NGA POL AZI 0.6 0.78125
59 SIA GAL BGC 16C 0.598485 0.806452
60 NAG GAL SIA 0.585586 0.943396
61 Z3Q GAL 5N6 0.583333 0.806452
62 BGC 18C GAL SIA 0.577778 0.806452
63 BGC GAL CEQ SLB NGA GAL SIA SIA 0.569343 0.833333
64 SIA NAG GAL 0.552632 0.909091
65 GAL NAG SIA GAL 0.55 0.943396
66 SIA GAL NAG GAL 0.55 0.943396
67 SIA NAG GAL GAL 0.542373 0.943396
68 GAL SIA 0.539216 0.980392
69 4U1 0.530435 0.924528
70 GAL TNR SIA 0.516667 0.925926
71 SIA CMO 0.505376 0.867925
72 SIA GAL SIA BGC NGA CEQ 0.496504 0.769231
73 BGC 18C GAL NGA SIA GAL 0.483871 0.806452
74 NAG GAL BGC 0.466019 0.9
75 GLC GAL NAG GAL 0.462264 0.9
76 LAT NAG GAL 0.457143 0.9
77 GAL NAG GAL BGC 0.457143 0.9
78 BGC GAL NAG GAL 0.457143 0.9
79 MNA 0.447917 0.849057
80 NGA GLA GAL BGC 0.444444 0.9
81 SLB SIA 0.440367 0.924528
82 GAL NGA GLA BGC GAL 0.440367 0.9
83 SIA SIA 0.440367 0.924528
84 SIA NAG 0.4375 0.875
85 SLB SIA SIA 0.436364 0.924528
86 SIA SIA SIA SIA SIA SIA SIA 0.436364 0.924528
87 SIA SIA SIA SLB 0.436364 0.924528
88 SLB SIA SIA SIA SIA 0.436364 0.924528
89 SIA SIA SIA 0.429825 0.924528
90 NGA GAL BGC 0.413462 0.9
91 SIA WIA 0.412281 0.892857
92 FUC GAL NAG GAL BGC 0.40678 0.882353
93 BGC GAL NAG GAL FUC FUC 0.404959 0.901961
94 GLC GAL NAG GAL FUC FUC 0.404959 0.901961
95 MUS 0.403361 0.793103
96 GLA GAL BGC 0.402062 0.66
97 SLB 0.402062 0.86
98 SIA 0.402062 0.86
99 GLA GAL GAL 0.402062 0.66
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3S6X; Ligand: SIA GAL BGC; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 3s6x.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3F7Z 34O 0.005706 0.43486 1.53846
2 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.003886 0.42906 1.53846
3 3N3T C2E 0.02545 0.40792 2.04082
4 1R6U TYM 0.03497 0.40094 2.15385
5 2UUU FAD 0.04943 0.41731 2.46154
6 3NW7 LGV 0.02965 0.42529 2.60586
7 4N14 WR7 0.01842 0.40733 2.86624
8 1VG8 GNP 0.02678 0.41046 2.89855
9 3AQV TAK 0.01785 0.4076 2.89855
10 1SVK ALF GDP 0.01821 0.42175 3.07692
11 2G86 UMP 0.04694 0.41735 3.16456
12 4EUU BX7 0.02975 0.40776 3.76176
13 1WK9 TSB 0.003278 0.43999 4.10959
14 2V0C ANZ 0.004035 0.44041 4.30769
15 4K47 WMP 0.01839 0.40241 4.6875
16 2X4Z X4Z 0.02453 0.41939 4.72973
17 1N62 FAD 0.04221 0.41182 4.92308
18 3UEC ALA ARG TPO LYS 0.004724 0.41968 5.47945
19 1WK8 VMS 0.0007307 0.46956 5.6701
20 1TDF FAD 0.04862 0.41469 5.6962
21 1ZGD NAP 0.04375 0.403 5.76923
22 3U2U UDP 0.042 0.40671 6.08365
23 3ALT MLB 0.01645 0.40326 7.64331
24 2Z48 A2G 0.004244 0.41812 8
25 1ZC3 GNP 0.02614 0.41179 8
26 2Z49 AMG 0.01233 0.40544 8
27 2Z48 NGA 0.01365 0.40268 8
28 3KAP FMN 0.006978 0.43431 8.84354
29 3HRD FAD 0.03965 0.41634 10.625
30 2C94 TSF 0.0386 0.41016 11.875
Pocket No.: 2; Query (leader) PDB : 3S6X; Ligand: SIA GAL BGC; Similar sites found: 54
This union binding pocket(no: 2) in the query (biounit: 3s6x.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5JKG 6LF 0.03226 0.40941 1.28617
2 1I8T FAD 0.024 0.42488 1.84615
3 3BIY 01K 0.02047 0.41175 1.84615
4 4GJ3 0XP 0.02509 0.41222 1.98676
5 1Q8Y ADP 0.02163 0.41339 2.15385
6 4G2R H1L 0.01493 0.41248 2.15385
7 5FBN 5WF 0.02573 0.41793 2.21402
8 1M48 FRG 0.01066 0.40257 2.25564
9 4CLI 5P8 0.03502 0.41242 2.46154
10 4MFZ MFK 0.0407 0.40506 2.46154
11 5UIU 8CG 0.02549 0.41334 2.47678
12 1L3I SAH 0.03099 0.40435 2.60417
13 4FAI PBD 0.008722 0.42089 2.76923
14 1NY5 ADP 0.01838 0.40545 2.76923
15 5JFT ACE ASP GLU VAL ASP 0QE 0.01701 0.40538 2.81124
16 4MCC 21X 0.01464 0.41831 2.84553
17 5CEO 50D 0.02136 0.40013 3
18 2J7T 274 0.03708 0.40418 3.31126
19 4MOB COA 0.02652 0.40923 3.38462
20 4HVA 4HV 0.03575 0.40112 3.39623
21 4B74 1LH 0.01339 0.41765 3.69231
22 4ASE AV9 0.01977 0.41633 3.69231
23 2CWH NDP 0.02323 0.41535 3.69231
24 2CWH PYC 0.02785 0.41535 3.69231
25 1WLJ U5P 0.006823 0.40386 3.7037
26 4FF8 14S 0.008387 0.41667 3.71517
27 3OZV FAD 0.02405 0.43184 4
28 2AG5 NAD 0.04692 0.40043 4.06504
29 1FIQ FAD 0.042 0.40663 4.30769
30 2OFV 242 0.04333 0.41173 4.33213
31 5THQ NDP 0.0352 0.40804 4.41176
32 1UNH IXM 0.01656 0.40473 4.80769
33 5UKL SIX 0.02768 0.41032 4.83871
34 4C2V YJA 0.02394 0.4144 4.91228
35 1SOX MTE 0.01739 0.41396 4.92308
36 3HVJ 705 0.04658 0.40643 5.42986
37 1ZVX FIN 0.0295 0.41295 5.52147
38 16PK BIS 0.0191 0.43601 5.53846
39 4BCM T7Z 0.01843 0.40156 6.10687
40 4HP0 NOJ NAG NAG NAG 0.04052 0.405 6.20155
41 5DX0 SFG 0.02358 0.41398 7.07692
42 2PZ8 APC 0.01326 0.42987 7.39437
43 1KQP ADJ 0.03143 0.43294 7.74908
44 4XV1 904 0.03823 0.40894 8.21918
45 3ZOD HQE 0.03045 0.40693 8.37696
46 5JBX COA 0.01966 0.40716 8.81226
47 2VL8 UDP 0.01908 0.40345 9.23077
48 2VL8 CTS 0.0221 0.40345 9.23077
49 5UR1 YY9 0.02397 0.42539 9.6463
50 3H9R TAK 0.01989 0.40114 10.0917
51 4YNM SAM 0.02742 0.40397 10.177
52 3TKI S25 0.02165 0.43877 10.5263
53 1GOY 3GP 0.0086 0.40785 12.931
54 1L6O SER LEU LYS LEU MET THR THR VAL 0.01001 0.42504 13.6842
Pocket No.: 3; Query (leader) PDB : 3S6X; Ligand: SIA GAL BGC; Similar sites found: 20
This union binding pocket(no: 3) in the query (biounit: 3s6x.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OIV GDP 0.02105 0.40416 2.09424
2 2YIP YIO 0.01193 0.40482 2.17391
3 4LH7 1X8 0.005574 0.43247 3.71517
4 4U0I 0LI 0.02363 0.40816 3.80952
5 2OFD NGA 0.01361 0.40344 4.22535
6 5FA6 NAP 0.03603 0.42859 4.30769
7 2D24 XYS XYS 0.006998 0.42613 4.61538
8 5F90 GLA GAL 0.005582 0.43425 5.12821
9 5F90 LMR 0.005633 0.43392 5.12821
10 1I1E DM2 0.007017 0.41784 5.23077
11 5A5W GUO 0.04152 0.40469 5.5336
12 5GXU FMN 0.008261 0.41588 7.07692
13 3QDY CBS 0.003246 0.42757 7.69231
14 3QDW NDG 0.004052 0.42274 7.69231
15 3QDU CBS CBS 0.00562 0.42097 7.69231
16 1TLL FMN 0.02096 0.40278 10.4615
17 3DGY 2GP 0.01726 0.40104 11.3402
18 2WSB NAD 0.04173 0.40545 11.811
19 4AG5 ADP 0.009378 0.41349 13.8462
20 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.03463 0.40081 15.7895
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