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Receptor
PDB id Resolution Class Description Source Keywords
6G47 1.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN ADENOVIRUS 52 SHORT FIBER KNOB IN WITH ALPHA-(2,8)-TRISIALIC ACID (DP3) HUMAN ADENOVIRUS 52 POLYSIALIC ACID ADENOVIRUS VIROLECTIN FIBER KNOB CELL ATVIRAL ENTRY CARBOHYDRATE CELL ADHESION
Ref.: POLYSIALIC ACID IS A CELLULAR RECEPTOR FOR HUMAN AD 52. PROC. NATL. ACAD. SCI. V. 115 E4264 2018 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPD C:404;
A:402;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
MRD B:401;
B:402;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@H...
TRS C:403;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
SIA A:401;
Valid;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
SIA SIA C:401;
Valid;
none;
submit data
598.511 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6G47 1.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN ADENOVIRUS 52 SHORT FIBER KNOB IN WITH ALPHA-(2,8)-TRISIALIC ACID (DP3) HUMAN ADENOVIRUS 52 POLYSIALIC ACID ADENOVIRUS VIROLECTIN FIBER KNOB CELL ATVIRAL ENTRY CARBOHYDRATE CELL ADHESION
Ref.: POLYSIALIC ACID IS A CELLULAR RECEPTOR FOR HUMAN AD 52. PROC. NATL. ACAD. SCI. V. 115 E4264 2018 U.S.A.
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 6G47 - SIA C11 H19 N O9 CC(=O)N[C@....
2 4XL8 - MNA C12 H21 N O9 CC(=O)N[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 6G47 - SIA C11 H19 N O9 CC(=O)N[C@....
2 4XL8 - MNA C12 H21 N O9 CC(=O)N[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 6G47 - SIA C11 H19 N O9 CC(=O)N[C@....
2 4XL8 - MNA C12 H21 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA 1 1
2 SLB 1 1
3 18D 0.758621 0.955556
4 42D 0.758621 0.875
5 NGC 0.754386 0.933333
6 NGE 0.754386 0.933333
7 MNA 0.629032 0.895833
8 79J 0.615385 0.934783
9 CNP 0.58209 0.875
10 KDN 0.568965 0.72093
11 KDM 0.568965 0.72093
12 SIA SIA 0.565789 0.826923
13 SLB SIA 0.565789 0.826923
14 SIA SIA SIA SIA SIA SIA SIA 0.558442 0.826923
15 SLB SIA SIA 0.558442 0.826923
16 FSI 0.515152 0.895833
17 6KL 0.5 0.807692
18 SFJ 0.5 0.875
19 MN0 0.485714 0.895833
20 EQP 0.470588 0.788462
21 AXP 0.470588 0.788462
22 GAL SIA 0.463415 0.86
23 SID 0.459459 0.82
24 SIA SIA SIA 0.453488 0.826923
25 MUS 0.449438 0.796296
26 NXD 0.447368 0.792453
27 SIA WIA 0.447059 0.767857
28 SIA 2FG 0.447059 0.796296
29 SLT 0.44086 0.877551
30 KDO 0.435484 0.704545
31 SIA GAL 0.435294 0.86
32 SIA NAG 0.430233 0.781818
33 4U0 0.427083 0.86
34 4U2 0.425532 0.843137
35 BND 0.416667 0.807692
36 SKD 0.414286 0.875
37 SIA SIA GAL 0.410526 0.811321
38 4U1 0.408163 0.826923
39 E3M 0.402778 0.606061
40 SIA GAL GLC 0.402062 0.86
41 BGC SIA GAL 0.402062 0.86
42 GAL BGC SIA 0.402062 0.86
43 BGC GAL SIA 0.402062 0.86
44 SIA GAL BGC 0.402062 0.86
45 GLA GLC SIA 0.402062 0.86
46 4AM 0.4 0.833333
47 DAN 0.4 0.911111
Ligand no: 2; Ligand: SIA SIA; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA SIA 1 1
2 SLB SIA 1 1
3 SIA SIA SIA SIA SIA SIA SIA 0.985915 1
4 SLB SIA SIA 0.985915 1
5 SIA SIA SIA 0.717647 1
6 SIA SIA GAL 0.648936 0.981132
7 SIA 0.565789 0.826923
8 SLB 0.565789 0.826923
9 SIA SIA GLA BGC 0.554545 0.981132
10 BGC SIA SIA GAL 0.554545 0.981132
11 MNA 0.544304 0.851852
12 SIA SIA GAL NGA GAL SIA 0.521368 0.981132
13 SIA SIA GAL NGA GAL 0.516949 0.981132
14 GAL SIA 0.516129 0.924528
15 SIA 2FG 0.5 0.859649
16 SIA GAL SIA GLC NGA 0.495935 0.981132
17 SIA GAL SIA BGC NGA 0.495935 0.981132
18 SIA GAL 0.489583 0.888889
19 SIA NAG 0.484536 0.910714
20 42D 0.464286 0.8
21 18D 0.464286 0.796296
22 CNP 0.45977 0.767857
23 MUS 0.456311 0.79661
24 SIA GAL NGA 0.449541 0.962264
25 SIA GAL SIA BGC NGA CEQ 0.448529 0.8
26 BGC GAL CEQ SLB NGA GAL SIA SIA 0.445255 0.83871
27 SIA GAL A2G 0.444444 0.962264
28 NGA GAL SIA 0.444444 0.962264
29 NGC 0.440476 0.811321
30 NGE 0.440476 0.811321
31 GLA GLC SIA 0.440367 0.924528
32 SIA GAL BGC 0.440367 0.924528
33 NAG SIA GAL 0.440367 0.962264
34 BGC SIA GAL 0.440367 0.924528
35 SIA GAL GLC 0.440367 0.924528
36 GAL BGC SIA 0.440367 0.924528
37 BGC GAL SIA 0.440367 0.924528
38 MN0 0.436782 0.818182
39 NAG GAL SIA 0.432432 0.944444
40 SIA GAL NAG 0.428571 0.910714
41 SIA NAG GAL 0.428571 0.910714
42 SIA 2FG NAG 0.428571 0.894737
43 GAL SIA NGA GAL SIA 0.422414 0.962264
44 SIA GAL NGA GAL 0.422414 0.962264
45 GAL SIA NGA GAL 0.422414 0.962264
46 NDG FUC SIA GAL 0.420168 0.962264
47 NAG FUC SIA GAL 0.420168 0.962264
48 SIA GAL NDG FUC 0.420168 0.962264
49 SIA GLA NAG FUC 0.420168 0.962264
50 FUC NDG GAL SIA 0.420168 0.962264
51 SIA GAL NAG FUC 0.420168 0.962264
52 SIA GAL MAG FUC 0.420168 0.962264
53 GAL TNR SIA 0.418803 0.910714
54 SID 0.417582 0.785714
55 NGC MBG 0.417476 0.907407
56 SIA GAL NAG GAL 0.417391 0.944444
57 SIA GAL NGS 0.415254 0.761194
58 SIA WIA 0.411765 0.862069
59 SIA NAG GAL GAL 0.410256 0.944444
60 GAL NGA GAL SIA 0.410256 0.944444
61 NXD 0.408602 0.793103
62 SIA GAL NAG SIA 0.40678 0.944444
63 SIA GAL NDG SIA 0.40678 0.910714
64 C5P SIA 0.406504 0.666667
65 425 0.405405 0.662338
66 NAG GAL NGC 0.401709 0.925926
67 79J 0.4 0.849057
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6G47; Ligand: SIA SIA; Similar sites found with APoc: 55
This union binding pocket(no: 1) in the query (biounit: 6g47.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3VPH NAD 1.91388
2 1H74 ILE 1.91388
3 3IAE D7K 2.39234
4 2XTN GTP 2.39234
5 1CLU DBG 2.40964
6 4MKG AP5 2.87081
7 2B8W ALF 5GP 2.87081
8 2VBF TPP 2.87081
9 3V91 UPG 2.87081
10 3B7G ANP 2.87081
11 3EYA TDP 2.87081
12 2UZ1 TPP 3.01954
13 4X8O AP5 3.34928
14 5WKC AUJ 3.34928
15 5WKC TP9 3.34928
16 3AI7 TPP 3.34928
17 1W78 ADP 3.34928
18 1IIM TTP 3.34928
19 2FLI DX5 3.34928
20 2X7J TPP 3.82775
21 4ZDC CO8 3.82775
22 2C3H GLC GLC 4.08163
23 2RGO FAD 4.11862
24 2II3 CAO 4.78469
25 1YBH P22 5.26316
26 4NU0 AP5 5.52995
27 4RGQ NDP 6.2201
28 4PJ3 ANP 6.2201
29 1T0I FMN 6.28272
30 1S3G AP5 6.69856
31 2IHU TP9 7.17703
32 1UPA TPP 7.17703
33 2IHT TPP 7.17703
34 2OEG UPG 7.17703
35 1RX0 2MC 7.17703
36 4K81 GTP 7.17703
37 1EQ2 ADQ 7.17703
38 5EXE 5SR 7.6555
39 1F5N GNP 7.6555
40 4Z87 GDP 7.6555
41 3LDW IPE 8.13397
42 3LDW ZOL 8.13397
43 5ESO ISC 8.61244
44 5ESO TDP 8.61244
45 4YJI TYL 9.09091
46 4HKP TKW 9.56938
47 1BUC CAA 9.56938
48 3ZLQ 6T9 11.9617
49 3ZKI WZV 11.9617
50 4GID 0GH 12.4402
51 1V97 MTE 13.8756
52 4RJK TDL 14.3541
53 4RJK TPP 14.3541
54 4EMV 0R9 16.2679
55 5E72 SAM 22.9665
Pocket No.: 2; Query (leader) PDB : 6G47; Ligand: SIA; Similar sites found with APoc: 134
This union binding pocket(no: 2) in the query (biounit: 6g47.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1VG1 GDP None
2 4JD3 PLM 0.956938
3 1D7O TCL 0.956938
4 1D7O NAD 0.956938
5 3MCT SAH 0.956938
6 1K6M AGS 1.43541
7 3HQP FDP 1.91388
8 1H74 ILE 1.91388
9 3VPH OXM 1.91388
10 4M52 M52 2.14592
11 6BSX GDP 2.24719
12 6BSX E7S 2.24719
13 6FA4 GNP 2.31214
14 1LVW TYD 2.39234
15 5J60 FAD 2.39234
16 3VIU ADP 2.39234
17 3GJ0 GDP 2.39234
18 4MO4 ACP 2.39234
19 6C7D EOJ 2.39234
20 3TG5 SAH 2.39234
21 3O9L LPN 2.40964
22 1OFU GDP 2.52101
23 3D91 REM 2.87081
24 4Q9N NAI 2.87081
25 1CT9 AMP 2.87081
26 4X28 FDA 2.87081
27 4YZC STU 2.87081
28 4QRH 0O2 2.87081
29 4MKG AP5 2.87081
30 5EP2 AZU 2.87081
31 3DZD ADP 2.87081
32 1JGT APC 2.87081
33 1JGT CMA 2.87081
34 4MKF AP5 2.87081
35 1QPR PPC 2.87081
36 5WKC TP9 3.34928
37 2RIO ADP 3.34928
38 1D8C SOR 3.34928
39 1Z08 GNP 3.34928
40 2JLD AG1 3.34928
41 1IIM TTP 3.34928
42 2FLI DX5 3.34928
43 2OAZ I96 3.34928
44 5HQ8 SAH 3.34928
45 2VL8 CTS 3.34928
46 3AI7 TPP 3.34928
47 3H8C NSZ 3.34928
48 1Z83 AP5 3.57143
49 1QF9 ADP 3.60825
50 1QF9 C5P 3.60825
51 1QF9 ALF 3.60825
52 3PPM JG1 3.82775
53 2X7J TPP 3.82775
54 1YP4 ADP 3.82775
55 1QZY TDE 3.82775
56 3OIX FMN 3.82775
57 5VAD PRO 3.82775
58 1N71 COA 3.88889
59 4XB2 NDP 4.30622
60 4XB2 HSE 4.30622
61 3S5W FAD 4.30622
62 4K49 HFQ 4.41176
63 1V2G OCA 4.73684
64 1PS9 FMN 4.78469
65 3G6K FAD 4.78469
66 3G6K POP 4.78469
67 3Q60 ATP 4.78469
68 3H0L ADP 4.78469
69 1RP7 TZD 4.78469
70 5AXH GLC GLC GLC GLC 4.78469
71 3A2Q ACA ACA 5.26316
72 1YBH P22 5.26316
73 5VFC 9BA 5.26316
74 1TT8 PHB 5.4878
75 4WAS COO 5.74163
76 4RD0 GDP 5.74163
77 1VA6 ADP 5.74163
78 1VA6 P2S 5.74163
79 1VPE ANP 5.74163
80 1I8T FAD 5.74163
81 4OSP 2V4 5.74163
82 4PVR ASP 5.74163
83 5M8T 0TR 5.74163
84 4PU6 ASP 6.10687
85 3A1I UNU 6.2201
86 4ZDJ UTP 6.2201
87 1QZR ANP 6.2201
88 1QZR CDX 6.2201
89 5LVP ATP 6.2201
90 1WQ1 GDP 6.28743
91 2RGX AP5 6.31068
92 1S7N COA 6.59341
93 3MKH FAD 6.621
94 4B74 1LH 6.69856
95 4B2D FBP 6.69856
96 5A89 ADP 7.05128
97 1UPA TPP 7.17703
98 2IHU TP9 7.17703
99 6EJ2 B7E 7.17703
100 5Z2L NDP 7.17703
101 4Z87 GDP 7.6555
102 2IXE ATP 7.6555
103 2IU8 PLM 7.6555
104 3C3N FMN 7.6555
105 5LOG SAH 7.6555
106 1G60 SAM 7.6555
107 5LIA 6XN 8.61244
108 2IS6 ADP 8.61244
109 4YJI TYL 9.09091
110 1RSD PSB 9.09091
111 2FYF PLP 9.09091
112 1NY5 ADP 9.09091
113 3HRD MCN 9.375
114 4HKP TKW 9.56938
115 4D5G FAD 10.0478
116 4D5G TPP 10.0478
117 3HNT AXR BXY BXY BXX 10.0478
118 1NNU NAD 10.0478
119 1NNU TCT 10.0478
120 1X1R GDP 10.1124
121 1OVD FMN 11.0048
122 1OVD ORO 11.0048
123 5TB5 GDP 11.3333
124 3ZLQ 6T9 11.9617
125 3ZKI WZV 11.9617
126 1IYE PGU 11.9617
127 4GID 0GH 12.4402
128 3S7D SAH 13.3971
129 1V35 NAI 13.8756
130 4N9I PCG 14.3541
131 5A4W QCT 14.3541
132 4RJK TPP 14.3541
133 2DYS TGL 20.339
134 5ZCO TGL 20.339
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