Receptor
PDB id Resolution Class Description Source Keywords
3Q39 1.25 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF P DOMAIN FROM NORWALK VIRUS STRAIN VIET COMPLEX WITH HBGA TYPE H2 (DIGLYCAN) NORWALK VIRUS NOROVIRUS P-DOMAIN CAPSID RECEPTOR HISTO BLOOD GROUP ANT(HBGA) VIRAL PROTEIN
Ref.: CRYSTAL STRUCTURES OF GII.10 AND GII.12 NOROVIRUS P DOMAINS IN COMPLEX WITH HISTO-BLOOD GROUP ANTIGENS DETAILS FOR A POTENTIAL SITE OF VULNERABILITY. J.VIROL. V. 85 6687 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:10;
A:12;
A:13;
A:17;
A:19;
A:21;
A:22;
A:3;
A:4;
A:6;
A:7;
A:8;
A:854;
B:1;
B:11;
B:14;
B:15;
B:16;
B:18;
B:20;
B:5;
B:9;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
IMD A:24;
A:25;
B:23;
B:26;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
69.085 C3 H5 N2 c1c[n...
GAL FUC C:1;
 Valid;
 none;
 submit data
310.299 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GW1 1.9 Å NON-ENZYME: OTHER GII.10 HUMAN NOROVIRUS PROTRUDING DOMAIN IN COMPLEX WITH GLYCOCHENODEOXYCHOLATE (GCDCA) NORWALK VIRUS NOROVIRUS GII.10 P DOMAIN GCDCA HBGA VIRAL PROTEIN
Ref.: STRUCTURAL BASIS FOR HUMAN NOROVIRUS CAPSID BINDING ACIDS. J. VIROL. V. 93 2019
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4Z4W - FUL C6 H12 O5 C[C@H]1[C@....
2 6GW1 Kd = 0.000000064 M CHO C26 H43 N O5 C[C@H](CCC....
3 4Z4Z - GLA FUC GLA n/a n/a
4 3ONY - FUC C6 H12 O5 C[C@H]1[C@....
5 3Q3A - NAG GAL FUL n/a n/a
6 4Z4T - FUL C6 H12 O5 C[C@H]1[C@....
7 4Z4V - FUL C6 H12 O5 C[C@H]1[C@....
8 4Z4Y - GLA FUC GLA n/a n/a
9 5BSY - FLC C6 H5 O7 C(C(=O)[O-....
10 5HZB ic50 = 5.5 mM GLC GAL FUC n/a n/a
11 3PA2 - NAG FUC GAL FUC n/a n/a
12 4Z4S - FUL C6 H12 O5 C[C@H]1[C@....
13 3Q38 - GAL FUC GLA n/a n/a
14 3RY8 Kd = 460 uM FLC C6 H5 O7 C(C(=O)[O-....
15 3PA1 - GAL FUC A2G n/a n/a
16 6GW2 Kd = 0.0000123 M TUD C26 H45 N O6 S C[C@H](CCC....
17 4Z4U - FUL C6 H12 O5 C[C@H]1[C@....
18 3Q39 - GAL FUC n/a n/a
19 5HZA ic50 = 5.6 mM BGC FUC GAL n/a n/a
20 5BSX - FLC C6 H5 O7 C(C(=O)[O-....
21 6GY9 - KBA C10 H17 N3 O5 C[C@H]1[C@....
22 4Z4R - FUL C6 H12 O5 C[C@H]1[C@....
70% Homology Family (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4OPS - NAG GAL FUC FUC n/a n/a
2 4OPO - NAG GAL FUC FUC n/a n/a
3 4WZL - NDG GAL FUC n/a n/a
4 4X06 - GLA FUC GLA n/a n/a
5 4WZE - NDG FUC GAL FUC n/a n/a
6 4OP7 - GLA FUC GLA n/a n/a
7 4X05 - GLA FUC GLA n/a n/a
8 4WZT - GLA FUC A2G n/a n/a
9 4X0C - NDG FUC GAL n/a n/a
10 4WZK - NDG GAL FUC n/a n/a
11 6H9V - MFU C7 H14 O5 C[C@H]1[C@....
12 4X07 - GLA FUC A2G n/a n/a
13 5LKC ic50 = 13 mM GLA FUC A2G n/a n/a
14 5LKG - GLC GAL FUC n/a n/a
15 6GW0 Kd = 0.000000064 M TUD C26 H45 N O6 S C[C@H](CCC....
16 6GVZ Kd = 0.4 uM CHO C26 H43 N O5 C[C@H](CCC....
17 4Z4W - FUL C6 H12 O5 C[C@H]1[C@....
18 6GW1 Kd = 0.000000064 M CHO C26 H43 N O5 C[C@H](CCC....
19 4Z4Z - GLA FUC GLA n/a n/a
20 3ONY - FUC C6 H12 O5 C[C@H]1[C@....
21 3Q3A - NAG GAL FUL n/a n/a
22 4Z4T - FUL C6 H12 O5 C[C@H]1[C@....
23 4Z4V - FUL C6 H12 O5 C[C@H]1[C@....
24 4Z4Y - GLA FUC GLA n/a n/a
25 5BSY - FLC C6 H5 O7 C(C(=O)[O-....
26 5HZB ic50 = 5.5 mM GLC GAL FUC n/a n/a
27 3PA2 - NAG FUC GAL FUC n/a n/a
28 4Z4S - FUL C6 H12 O5 C[C@H]1[C@....
29 3Q38 - GAL FUC GLA n/a n/a
30 3RY8 Kd = 460 uM FLC C6 H5 O7 C(C(=O)[O-....
31 3PA1 - GAL FUC A2G n/a n/a
32 6GW2 Kd = 0.0000123 M TUD C26 H45 N O6 S C[C@H](CCC....
33 4Z4U - FUL C6 H12 O5 C[C@H]1[C@....
34 3Q39 - GAL FUC n/a n/a
35 5HZA ic50 = 5.6 mM BGC FUC GAL n/a n/a
36 5BSX - FLC C6 H5 O7 C(C(=O)[O-....
37 6GY9 - KBA C10 H17 N3 O5 C[C@H]1[C@....
38 4Z4R - FUL C6 H12 O5 C[C@H]1[C@....
39 4RM0 - NAG GAL FUC n/a n/a
40 3PUN - NDG FUC GAL FUC n/a n/a
41 3PVD - NDG FUC GAL SIA n/a n/a
42 6JYN - NAG GAL n/a n/a
43 6JYS - A2G THR GAL NAG n/a n/a
44 3R6K - GAL FUC GLA n/a n/a
45 6IS5 - GLC GAL FUC A2G n/a n/a
46 6GW4 Kd = 0.000000064 M CHO C26 H43 N O5 C[C@H](CCC....
47 2OBS - GL0 FUC A2G n/a n/a
48 2OBT - GAL FUC GLA n/a n/a
50% Homology Family (59)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4OPS - NAG GAL FUC FUC n/a n/a
2 4OPO - NAG GAL FUC FUC n/a n/a
3 4WZL - NDG GAL FUC n/a n/a
4 4X06 - GLA FUC GLA n/a n/a
5 4WZE - NDG FUC GAL FUC n/a n/a
6 4OP7 - GLA FUC GLA n/a n/a
7 4X05 - GLA FUC GLA n/a n/a
8 4WZT - GLA FUC A2G n/a n/a
9 4X0C - NDG FUC GAL n/a n/a
10 4WZK - NDG GAL FUC n/a n/a
11 6H9V - MFU C7 H14 O5 C[C@H]1[C@....
12 4X07 - GLA FUC A2G n/a n/a
13 5LKC ic50 = 13 mM GLA FUC A2G n/a n/a
14 5LKG - GLC GAL FUC n/a n/a
15 6GW0 Kd = 0.000000064 M TUD C26 H45 N O6 S C[C@H](CCC....
16 6GVZ Kd = 0.4 uM CHO C26 H43 N O5 C[C@H](CCC....
17 4Z4W - FUL C6 H12 O5 C[C@H]1[C@....
18 6GW1 Kd = 0.000000064 M CHO C26 H43 N O5 C[C@H](CCC....
19 4Z4Z - GLA FUC GLA n/a n/a
20 3ONY - FUC C6 H12 O5 C[C@H]1[C@....
21 3Q3A - NAG GAL FUL n/a n/a
22 4Z4T - FUL C6 H12 O5 C[C@H]1[C@....
23 4Z4V - FUL C6 H12 O5 C[C@H]1[C@....
24 4Z4Y - GLA FUC GLA n/a n/a
25 5BSY - FLC C6 H5 O7 C(C(=O)[O-....
26 5HZB ic50 = 5.5 mM GLC GAL FUC n/a n/a
27 3PA2 - NAG FUC GAL FUC n/a n/a
28 4Z4S - FUL C6 H12 O5 C[C@H]1[C@....
29 3Q38 - GAL FUC GLA n/a n/a
30 3RY8 Kd = 460 uM FLC C6 H5 O7 C(C(=O)[O-....
31 3PA1 - GAL FUC A2G n/a n/a
32 6GW2 Kd = 0.0000123 M TUD C26 H45 N O6 S C[C@H](CCC....
33 4Z4U - FUL C6 H12 O5 C[C@H]1[C@....
34 3Q39 - GAL FUC n/a n/a
35 5HZA ic50 = 5.6 mM BGC FUC GAL n/a n/a
36 5BSX - FLC C6 H5 O7 C(C(=O)[O-....
37 6GY9 - KBA C10 H17 N3 O5 C[C@H]1[C@....
38 4Z4R - FUL C6 H12 O5 C[C@H]1[C@....
39 4RM0 - NAG GAL FUC n/a n/a
40 3PUN - NDG FUC GAL FUC n/a n/a
41 3PVD - NDG FUC GAL SIA n/a n/a
42 6JYN - NAG GAL n/a n/a
43 6JYS - A2G THR GAL NAG n/a n/a
44 4RDL - NDG FUC GAL FUC n/a n/a
45 4RDK - NDG GAL FUC FUC n/a n/a
46 3R6K - GAL FUC GLA n/a n/a
47 5N7M - GLC GAL FUC n/a n/a
48 2ZL6 - BGC GAL NAG GAL FUC n/a n/a
49 2ZL7 - GAL FUC NGA n/a n/a
50 3D26 - GAL FUC NGA n/a n/a
51 6IS5 - GLC GAL FUC A2G n/a n/a
52 4P25 - NAG FUC GAL FUC n/a n/a
53 4P3I - NAG GAL FUC n/a n/a
54 4P2N - NAG FUC GAL n/a n/a
55 4P26 - NAG GAL FUC A2G n/a n/a
56 4P1V - NAG GAL FUC n/a n/a
57 6GW4 Kd = 0.000000064 M CHO C26 H43 N O5 C[C@H](CCC....
58 2OBS - GL0 FUC A2G n/a n/a
59 2OBT - GAL FUC GLA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GAL FUC; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL FUC 1 1
2 MAN MAN 0.686275 0.970588
3 GLC BGC FUC GAL 0.484848 0.942857
4 BGC FUC GAL 0.484848 0.942857
5 GAL FUC GAL 0.469697 0.942857
6 NAG FUC 0.447761 0.680851
7 XYS GAL FUC 0.444444 0.916667
8 BHG FUC 0.438356 0.790698
9 NAG FUC GAL 0.432432 0.702128
10 BGC GAL FUC 0.428571 0.942857
11 GLC GAL BGC FUC 0.428571 0.942857
12 DA8 0.426667 0.790698
13 NAG GAL FUC A2G 0.426667 0.702128
14 AIG FUC 0.424658 0.653846
15 7D1 MAN 0.419355 0.916667
16 4YA 0.416667 0.790698
17 AOG FUC 0.413333 0.653846
18 BMA MAN MAN MAN 0.413333 0.891892
19 BHE 0.405405 0.790698
20 GAL NAG GAL FUC 0.404762 0.708333
21 NAG GAL FUC 0.402597 0.702128
22 HSH GLA FUC 0.402597 0.790698
23 BGC GAL FUC GLA 0.402597 0.942857
Similar Ligands (3D)
Ligand no: 1; Ligand: GAL FUC; Similar ligands found: 84
No: Ligand Similarity coefficient
1 JFZ 0.9089
2 GDQ GLC 0.9051
3 BGC BGC 0.9002
4 DSQ 0.8981
5 XYS XYS 0.8955
6 BGC GAL 0.8949
7 GLC IFM 0.8948
8 GLC DMJ 0.8941
9 DTK 0.8937
10 RR7 GLC 0.8917
11 XYS XYP 0.8915
12 XYP XYS 0.8906
13 DS8 0.8885
14 XIL 0.8881
15 XDL XYP 0.8881
16 6MD 0.8864
17 XYP XDN 0.8861
18 RZM 0.8854
19 GLC GAL 0.8851
20 GLC GLC 0.8837
21 1WO 0.8835
22 XYP XYP 0.8827
23 ADN 0.8818
24 GLC 7LQ 0.8782
25 IMH 0.8768
26 MYG 0.8764
27 WCU 0.8763
28 JPB 0.8758
29 JRO 0.8758
30 XYP XIF 0.8752
31 XIF XYP 0.8752
32 ISX 0.8749
33 NOS 0.8747
34 BGC GLC 0.8747
35 SNI 0.8743
36 BGC OXZ 0.8741
37 26A 0.8741
38 SMI 0.8740
39 GLC BGC 0.8723
40 EST 0.8722
41 AD3 0.8721
42 H4B 0.8712
43 MAN IFM 0.8711
44 FUC GAL 0.8701
45 FRU GLC 0.8698
46 NEO 0.8695
47 BMA GAL 0.8685
48 BMA BMA 0.8677
49 1DA 0.8676
50 5AD 0.8671
51 AFX 0.8671
52 BNY 0.8665
53 JAD 0.8665
54 TBN 0.8656
55 UA2 0.8656
56 IMK 0.8652
57 7FZ 0.8652
58 GCS GCS 0.8650
59 MGL GAL 0.8641
60 CX6 0.8631
61 5ID 0.8629
62 SHG BGC 0.8627
63 BMA BGC 0.8626
64 PRH 0.8623
65 3CA 0.8620
66 FTU 0.8618
67 MGL SGC 0.8616
68 PA1 GCS 0.8614
69 FT2 0.8612
70 FT1 0.8605
71 HBI 0.8601
72 SA0 0.8596
73 CMP 0.8595
74 MMA MAN 0.8593
75 MPU 0.8581
76 WV7 0.8569
77 NXB 0.8568
78 EKH 0.8563
79 3D1 0.8558
80 F01 0.8549
81 5S9 0.8549
82 TES 0.8546
83 NQ8 0.8541
84 ESZ 0.8538
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GW1; Ligand: CHO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6gw1.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6GW1; Ligand: CHO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6gw1.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback